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{
"id": "jvasp-5065",
"created_at": "2022-09-04T14:35:50.393017Z",
"updated_at": "2022-09-04T14:35:50.393052Z",
"structure_string": "Ca2 Mn2 Si2\n1.0\n3.970548 0.000000 0.000000\n0.000000 3.970548 0.000000\n0.000000 0.000000 7.387811\nCa Mn Si\n2 2 2\ndirect\n0.500000 0.000000 0.329793 Ca\n0.000000 0.500000 0.670207 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.184873 Si\n0.500000 0.000000 0.815127 Si\n",
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{
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"structure_string": "Ca2 Mn2 Si2\n1.0\n3.971063 0.000000 0.000000\n0.000000 3.971063 0.000000\n0.000000 0.000000 7.383363\nCa Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.329858 Ca\n0.500000 0.000000 0.670141 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.815048 Si\n0.500000 0.000000 0.184951 Si\n",
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{
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"structure_string": "Ca2 Mn2 Si4 O12\n1.0\n5.196130 -0.021263 0.999014\n1.186152 6.622948 0.601187\n-0.023994 0.025241 6.755043\nCa Mn Si O\n2 2 4 12\ndirect\n0.750001 0.302589 0.697411 Ca\n0.250000 0.697411 0.302588 Ca\n0.250000 0.095700 0.904300 Mn\n0.749999 0.904301 0.095699 Mn\n0.734105 0.805628 0.619746 Si\n0.765895 0.380255 0.194371 Si\n0.234106 0.619746 0.805628 Si\n0.265895 0.194371 0.380255 Si\n0.152404 0.786536 0.973542 O\n0.347598 0.026459 0.213464 O\n0.509603 0.326487 0.372450 O\n0.668563 0.608621 0.117800 O\n0.831435 0.882202 0.391380 O\n0.331436 0.391380 0.882201 O\n0.168564 0.117800 0.608620 O\n0.009602 0.372451 0.326487 O\n0.490398 0.673515 0.627549 O\n-0.009603 0.627550 0.673515 O\n0.847597 0.213465 0.026459 O\n0.652403 0.973542 0.786535 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08593039798754981,
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"formula_full": "Ca2 Mn2 Si4 O12",
"formula_reduced": "CaMn(SiO3)2",
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{
"id": "jvasp-7960",
"created_at": "2022-09-04T14:37:05.197708Z",
"updated_at": "2022-09-04T14:37:05.197727Z",
"structure_string": "Ca2 Mn2 Sn2\n1.0\n4.491769 0.000000 0.000000\n0.000000 4.491769 0.000000\n0.000000 0.000000 7.289030\nCa Mn Sn\n2 2 2\ndirect\n0.500000 0.000000 0.675574 Ca\n0.000000 0.500000 0.324426 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.779875 Sn\n0.500000 0.000000 0.220125 Sn\n",
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{
"id": "jvasp-94421",
"created_at": "2022-09-04T14:35:50.585946Z",
"updated_at": "2022-09-04T14:35:50.585972Z",
"structure_string": "Ca2 Mn2 Sn2\n1.0\n4.489673 0.000000 0.000000\n0.000000 4.489673 -0.000000\n0.000000 0.000000 7.294551\nCa Mn Sn\n2 2 2\ndirect\n0.250000 0.250000 0.175447 Ca\n0.750000 0.750000 0.824553 Ca\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.250000 0.250000 0.720196 Sn\n0.750000 0.750000 0.279804 Sn\n",
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{
"id": "jvasp-10357",
"created_at": "2022-09-04T14:37:09.269525Z",
"updated_at": "2022-09-04T14:37:09.269544Z",
"structure_string": "Ca2 Mo4 O10\n1.0\n3.913150 -0.000000 -0.000000\n-1.956575 5.628314 0.000000\n-0.000000 0.000000 11.481405\nCa Mo O\n2 4 10\ndirect\n0.883266 0.766528 0.750000 Ca\n0.116736 0.233472 0.250000 Ca\n0.190029 0.380058 0.596804 Mo\n0.809973 0.619942 0.403195 Mo\n0.809973 0.619942 0.096805 Mo\n0.190029 0.380058 0.903196 Mo\n0.711473 0.422945 0.250000 O\n0.288528 0.577055 0.750000 O\n0.247630 0.495257 0.071897 O\n0.752373 0.504743 0.928103 O\n0.752373 0.504743 0.571897 O\n0.247630 0.495257 0.428102 O\n0.038079 0.076156 0.619111 O\n0.961922 0.923842 0.380888 O\n0.038079 0.076156 0.880888 O\n0.961922 0.923842 0.119112 O\n",
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"formula_full": "Ca2 Mo4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
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{
"id": "jvasp-58407",
"created_at": "2022-09-04T14:37:37.035451Z",
"updated_at": "2022-09-04T14:37:37.035461Z",
"structure_string": "Ca1 Mo6 S8\n1.0\n6.540468 0.006450 0.048730\n0.048415 6.540292 0.048729\n0.006492 0.006450 6.540647\nCa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.774007 0.581991 0.440115 Mo\n0.581991 0.440114 0.774007 Mo\n0.559886 0.225993 0.418009 Mo\n0.225993 0.418009 0.559886 Mo\n0.418009 0.559886 0.225993 Mo\n0.440115 0.774007 0.581992 Mo\n0.761189 0.761188 0.761189 S\n0.238811 0.238811 0.238811 S\n0.253777 0.622932 0.873581 S\n0.622933 0.873580 0.253777 S\n0.873581 0.253777 0.622933 S\n0.746224 0.377067 0.126420 S\n0.377068 0.126420 0.746224 S\n0.126420 0.746223 0.377068 S\n",
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"density": 5.176866583784207,
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{
"id": "jvasp-97598",
"created_at": "2022-09-04T14:36:19.388423Z",
"updated_at": "2022-09-04T14:36:19.388447Z",
"structure_string": "Ca4 Mo20 O32\n1.0\n7.117117 0.000000 -2.601842\n0.000000 9.111452 0.000000\n-0.010052 0.000000 10.024170\nCa Mo O\n4 20 32\ndirect\n0.266444 0.504119 0.523883 Ca\n0.733556 0.004119 0.976117 Ca\n0.733556 0.495881 0.476117 Ca\n0.266444 0.995881 0.023884 Ca\n0.000006 0.622843 0.086820 Mo\n0.383435 0.614833 0.181566 Mo\n0.188469 0.134258 0.699113 Mo\n0.188469 0.365742 0.199112 Mo\n0.811531 0.865742 0.300888 Mo\n0.175962 0.627376 0.886658 Mo\n0.824039 0.372624 0.113343 Mo\n0.824039 0.127376 0.613343 Mo\n0.811531 0.634258 0.800888 Mo\n0.616565 0.114833 0.318434 Mo\n0.616567 0.385167 0.818434 Mo\n0.383435 0.885167 0.681566 Mo\n0.609938 0.614830 0.984213 Mo\n0.390063 0.114829 0.515787 Mo\n0.390063 0.385171 0.015787 Mo\n0.609938 0.885170 0.484213 Mo\n0.000006 0.877157 0.586820 Mo\n-0.000006 0.377156 0.913180 Mo\n0.175962 0.872623 0.386657 Mo\n-0.000006 0.122843 0.413180 Mo\n0.007689 0.720363 0.438119 O\n0.007689 0.779637 0.938118 O\n0.992311 0.220364 0.061881 O\n0.992313 0.279636 0.561882 O\n0.382068 0.501789 0.830635 O\n0.599903 0.508322 0.657061 O\n0.617932 0.001788 0.669365 O\n0.617932 0.498212 0.169365 O\n0.382068 -0.001789 0.330635 O\n0.607426 0.734273 0.331936 O\n0.392576 0.234273 0.168065 O\n0.392576 0.265726 0.668065 O\n0.607426 0.765726 0.831935 O\n0.206313 0.748708 0.719405 O\n0.793687 0.248709 0.780596 O\n0.793687 0.251291 0.280595 O\n0.206313 0.751292 0.219404 O\n0.599903 -0.008322 0.157062 O\n0.799980 0.746131 0.617936 O\n0.200022 0.253869 0.382065 O\n0.799979 0.753869 0.117935 O\n0.399818 0.751514 0.521319 O\n0.600183 0.251513 0.978682 O\n0.600183 0.248486 0.478681 O\n0.399818 0.748486 0.021319 O\n0.984953 0.499527 0.735180 O\n0.015049 -0.000473 0.764821 O\n0.015048 0.500472 0.264821 O\n0.984953 0.000473 0.235180 O\n0.400097 0.008323 0.842939 O\n0.200022 0.246132 0.882066 O\n0.400097 0.491678 0.342939 O\n",
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{
"id": "jvasp-8237",
"created_at": "2022-09-04T14:36:38.561653Z",
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"structure_string": "Ca1 Mo1 F6\n1.0\n4.860158 0.153518 3.361115\n1.843149 4.499723 3.361115\n0.221154 0.153518 5.905025\nCa Mo F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mo\n0.372272 0.087527 0.771430 F\n0.087526 0.771429 0.372272 F\n0.228570 0.627728 0.912474 F\n0.912474 0.228571 0.627727 F\n0.627728 0.912474 0.228569 F\n0.771430 0.372272 0.087525 F\n",
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{
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"created_at": "2022-09-04T14:38:01.883567Z",
"updated_at": "2022-09-04T14:38:01.883602Z",
"structure_string": "Ca2 Mo2 N6\n1.0\n-1.933344 -2.979699 -1.055015\n-5.440247 2.972348 1.574543\n1.929209 2.956030 -5.377334\nCa Mo N\n2 2 6\ndirect\n0.623365 0.330388 0.246730 Ca\n0.376634 0.669612 0.753269 Ca\n0.849322 0.142865 0.698645 Mo\n0.150677 0.857135 0.301354 Mo\n0.321952 0.014314 0.643905 N\n0.156486 0.583389 0.312973 N\n-0.003220 0.891415 -0.006440 N\n0.003220 0.108586 0.006441 N\n0.678047 0.985686 0.356094 N\n0.843512 0.416611 0.687026 N\n",
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{
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},
{
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"created_at": "2022-09-04T14:38:33.205044Z",
"updated_at": "2022-09-04T14:38:33.205071Z",
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}
]
}