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{
"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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{
"id": "jvasp-11495",
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"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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},
{
"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",
"nsites": 16,
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"density_atomic": 0.06280469286866171,
"volume": 254.7580327071973,
"volume_molar": 9.588679579396413,
"formula_full": "Na6 Mo2 N2 O6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 31
},
{
"id": "jvasp-57372",
"created_at": "2022-09-04T14:37:14.695795Z",
"updated_at": "2022-09-04T14:37:14.695819Z",
"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",
"nsites": 22,
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"elements": [
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"chemical_system": "Mo-N-Na-O",
"density": 3.140257785878405,
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"volume_molar": 8.363330366735665,
"formula_full": "Na10 Mo2 N2 O8",
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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",
"nsites": 20,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-Na-O-Si",
"density": 3.5194006544125904,
"density_atomic": 0.09211111237299326,
"volume": 217.12906819551068,
"volume_molar": 6.537909058805023,
"formula_full": "Na2 Mn2 Si4 O12",
"formula_reduced": "NaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.653136444137931,
"spacegroup": 15
},
{
"id": "jvasp-38011",
"created_at": "2022-09-04T14:38:07.033158Z",
"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",
"nsites": 12,
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"elements": [
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],
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"density": 4.6137534165492005,
"density_atomic": 0.08406821956122675,
"volume": 142.7412173426656,
"volume_molar": 7.163397525760711,
"formula_full": "Na3 Mn2 Sb1 O6",
"formula_reduced": "Na3Mn2SbO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.138713215229885,
"spacegroup": 12
},
{
"id": "jvasp-55472",
"created_at": "2022-09-04T14:38:11.278591Z",
"updated_at": "2022-09-04T14:38:11.278626Z",
"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",
"nsites": 28,
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"elements": [
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"P",
"O"
],
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"density": 3.5588172241472984,
"density_atomic": 0.08676842256864503,
"volume": 322.6980411894475,
"volume_molar": 6.940475096496895,
"formula_full": "Na4 Mn4 P4 O16",
"formula_reduced": "NaMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-111022",
"created_at": "2022-09-04T14:38:36.738384Z",
"updated_at": "2022-09-04T14:38:36.738406Z",
"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",
"nsites": 5,
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],
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"volume": 104.53715362177513,
"volume_molar": 12.590749075201476,
"formula_full": "Na1 Mn1 Cu1 Se2",
"formula_reduced": "NaMnCuSe2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.1397686849425286,
"spacegroup": 156
},
{
"id": "jvasp-34408",
"created_at": "2022-09-04T14:38:06.040376Z",
"updated_at": "2022-09-04T14:38:06.040409Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
"nsites": 27,
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"elements": [
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"density": 3.450481272258493,
"density_atomic": 0.07667181858401241,
"volume": 352.1502489264032,
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"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
},
{
"id": "jvasp-119289",
"created_at": "2022-09-04T14:38:50.110357Z",
"updated_at": "2022-09-04T14:38:50.110391Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n9.044779 0.000000 0.000000\n-4.522390 7.833009 0.000000\n-0.000000 -0.000000 4.929299\nNa Mn Cr F\n3 3 3 18\ndirect\n0.367690 -0.000000 -0.000000 Na\n0.000000 0.367690 -0.000000 Na\n0.632310 0.632310 -0.000000 Na\n0.699712 -0.000000 0.500000 Mn\n0.300288 0.300288 0.500000 Mn\n0.000000 0.699712 0.500000 Mn\n0.666667 0.333333 0.502496 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.497504 Cr\n0.901110 0.103292 0.774813 F\n0.538940 0.408862 0.717364 F\n0.103292 0.901110 0.225187 F\n0.098890 0.202182 0.225187 F\n0.797818 0.896708 0.225187 F\n0.202182 0.098890 0.774813 F\n0.896708 0.797818 0.774813 F\n0.130078 0.591139 0.282636 F\n0.226008 0.458954 0.710951 F\n0.408862 0.538940 0.282636 F\n0.232947 0.773993 0.710951 F\n0.591139 0.130078 0.717364 F\n0.541046 0.767053 0.710951 F\n0.458954 0.226008 0.289049 F\n0.767053 0.541046 0.289049 F\n0.773993 0.232947 0.289049 F\n0.461060 0.869923 0.282636 F\n0.869923 0.461060 0.717364 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "Cr-F-Mn-Na",
"density": 3.4793324434202093,
"density_atomic": 0.0773129093730082,
"volume": 349.2301637458019,
"volume_molar": 7.789308161907658,
"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
},
{
"id": "jvasp-55464",
"created_at": "2022-09-04T14:38:32.014013Z",
"updated_at": "2022-09-04T14:38:32.014048Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9747748193274752,
"density_atomic": 0.07726948640418206,
"volume": 362.3681391324034,
"volume_molar": 7.7936855028378496,
"formula_full": "Na4 Mn4 As4 O16",
"formula_reduced": "NaMnAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-111900",
"created_at": "2022-09-04T14:38:27.965203Z",
"updated_at": "2022-09-04T14:38:27.965224Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215069 0.000000 0.000000\n-0.000000 6.405606 0.000000\n0.000000 0.000000 10.845082\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491560 0.250000 0.219143 Mn\n0.991560 0.750001 0.280857 Mn\n0.508441 0.750001 0.780857 Mn\n0.008440 0.250000 0.719143 Mn\n0.555965 0.250000 0.896130 As\n0.055965 0.750001 0.603869 As\n0.444035 0.750001 0.103869 As\n0.944035 0.250000 0.396130 As\n0.328923 0.750001 0.954110 O\n0.828923 0.250000 0.545889 O\n0.271690 0.250000 0.389447 O\n0.771690 0.750001 0.110553 O\n0.728310 0.750001 0.610553 O\n0.228310 0.250000 0.889447 O\n0.794774 0.458845 0.322579 O\n0.794774 0.041155 0.322579 O\n0.205226 0.958845 0.677421 O\n0.705226 0.041155 0.822579 O\n0.205226 0.541156 0.677421 O\n0.705226 0.458845 0.822579 O\n0.171077 0.750001 0.454110 O\n0.294774 0.958845 0.177421 O\n0.294774 0.541156 0.177421 O\n0.671077 0.250000 0.045890 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Na4 Mn4 As4 O16",
"formula_reduced": "NaMnAsO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.296223141625616,
"spacegroup": 62
}
]
}