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{
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{
"id": "jvasp-55801",
"created_at": "2022-09-04T14:38:32.596954Z",
"updated_at": "2022-09-04T14:38:32.596987Z",
"structure_string": "Mn4 Se4 O12\n1.0\n5.190947 -0.000000 0.000000\n0.000000 6.061238 0.000000\n0.000000 0.000000 7.866790\nMn Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.982991 0.019980 0.250000 Se\n0.482991 0.480020 0.750000 Se\n0.517010 0.519981 0.250000 Se\n0.017010 0.980020 0.750000 Se\n0.813733 0.425296 0.750000 O\n0.313732 0.074704 0.250000 O\n0.864644 0.181683 0.080891 O\n0.364644 0.318317 0.919109 O\n0.635357 0.681683 0.419109 O\n0.364644 0.318317 0.580891 O\n0.135357 0.818318 0.919109 O\n0.635357 0.681683 0.080891 O\n0.186268 0.574704 0.250000 O\n0.864644 0.181683 0.419109 O\n0.135357 0.818318 0.580891 O\n0.686268 0.925296 0.750000 O\n",
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{
"id": "jvasp-85672",
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"updated_at": "2022-09-04T14:36:19.385419Z",
"structure_string": "V1 H6 O3 F3\n1.0\n5.199402 3.335241 2.778697\n-4.780395 3.437892 0.851375\n0.823197 -6.547120 1.492183\nV H O F\n1 6 3 3\ndirect\n0.680632 0.821341 0.934852 V\n0.846663 0.112144 0.637532 H\n0.183794 0.959675 0.897091 H\n0.180573 0.777184 0.350697 H\n0.263067 0.715053 0.352476 H\n0.947056 0.294571 0.721037 H\n0.090027 0.807834 0.716045 H\n0.581266 0.644287 0.558600 O\n0.583138 0.407077 0.562380 O\n0.435031 0.707154 0.982879 O\n0.517578 0.503876 -0.009330 F\n0.004234 0.059194 0.239137 F\n0.701145 0.204820 0.070813 F\n",
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"density_atomic": 0.08080241064201094,
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"formula_full": "V1 H6 O3 F3",
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"formula_anonymous": "AB3C3D6",
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"spacegroup": 1
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{
"id": "jvasp-48176",
"created_at": "2022-09-04T14:36:12.235413Z",
"updated_at": "2022-09-04T14:36:12.235424Z",
"structure_string": "Mn1 Cd1 O2\n1.0\n3.270156 0.000000 0.000000\n0.000000 3.270156 0.000000\n0.000000 0.000000 4.629183\nMn Cd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.500000 Cd\n0.500001 0.500001 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 4,
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],
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"density_atomic": 0.0808013654947093,
"volume": 49.50411389101972,
"volume_molar": 7.4530185512698015,
"formula_full": "Mn1 Cd1 O2",
"formula_reduced": "MnCdO2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
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{
"id": "jvasp-121103",
"created_at": "2022-09-04T14:38:53.851085Z",
"updated_at": "2022-09-04T14:38:53.851104Z",
"structure_string": "Rb1 Zn1 H3\n1.0\n3.955386 -0.000000 0.000000\n0.000000 3.955386 -0.000000\n0.000000 0.000000 3.955386\nRb Zn H\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500001 0.500001 0.500001 Zn\n0.500001 0.000000 0.500001 H\n0.500001 0.500001 0.000000 H\n0.000000 0.500001 0.500001 H\n",
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"elements": [
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],
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"density": 4.129741336776381,
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"volume": 61.88232410784505,
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"formula_full": "Rb1 Zn1 H3",
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{
"id": "jvasp-119956",
"created_at": "2022-09-04T14:38:52.079438Z",
"updated_at": "2022-09-04T14:38:52.079451Z",
"structure_string": "Ba1 V1 O3\n1.0\n3.955397 0.000000 -0.000000\n-0.000000 3.955397 -0.000000\n0.000000 0.000000 3.955397\nBa V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.08079784263188135,
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"formula_full": "Ba1 V1 O3",
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},
{
"id": "jvasp-46695",
"created_at": "2022-09-04T14:38:01.163131Z",
"updated_at": "2022-09-04T14:38:01.163159Z",
"structure_string": "V4 O4 F12\n1.0\n5.237929 -0.000000 0.000000\n0.000000 5.237929 0.000000\n0.000000 -0.000000 9.022202\nV O F\n4 4 12\ndirect\n0.105183 0.440049 0.503895 V\n0.440049 0.894817 0.253895 V\n0.559951 0.105183 0.753895 V\n0.894817 0.559951 0.003895 V\n0.059022 0.701504 0.587492 O\n0.298496 0.059022 0.837492 O\n0.701504 0.940978 0.337492 O\n0.940978 0.298496 0.087492 O\n0.780214 0.942181 0.876138 F\n0.665649 0.427313 0.851080 F\n0.560685 0.858262 0.622669 F\n0.572687 0.665649 0.101080 F\n0.427313 0.334351 0.601080 F\n0.141738 0.560685 0.872668 F\n0.334351 0.572687 0.351080 F\n0.219786 0.057819 0.376139 F\n0.858262 0.439315 0.372669 F\n0.057819 0.780214 0.126139 F\n0.439315 0.141738 0.122669 F\n0.942181 0.219786 0.626139 F\n",
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"volume": 247.53223373781015,
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"formula_full": "V4 O4 F12",
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"formula_anonymous": "ABC3",
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"spacegroup": 76
},
{
"id": "jvasp-11611",
"created_at": "2022-09-04T14:37:20.124959Z",
"updated_at": "2022-09-04T14:37:20.124982Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143490 0.019907 -0.049064\n2.030823 4.955688 0.030423\n-0.373850 -2.403410 -6.311256\nZn Cu As O\n2 1 2 8\ndirect\n0.766384 0.265737 0.815883 Zn\n0.233617 0.734264 0.184117 Zn\n0.500001 0.500001 0.500000 Cu\n0.134245 0.860615 0.725013 As\n0.865756 0.139386 0.274987 As\n0.731834 0.294088 0.509619 O\n0.268167 0.705913 0.490381 O\n0.634281 0.797647 0.147645 O\n0.365720 0.202354 0.852355 O\n0.909591 0.348129 0.121937 O\n0.813970 0.873367 0.666726 O\n0.186031 0.126634 0.333274 O\n0.090410 0.651872 0.878063 O\n",
"nsites": 13,
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"density_atomic": 0.08079634265967128,
"volume": 160.89837203100066,
"volume_molar": 7.453481880196407,
"formula_full": "Zn2 Cu1 As2 O8",
"formula_reduced": "Zn2Cu(AsO4)2",
"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-10928",
"created_at": "2022-09-04T14:37:16.856917Z",
"updated_at": "2022-09-04T14:37:16.856939Z",
"structure_string": "Ca2 Cr4 O10\n1.0\n0.000000 4.874253 -0.001479\n3.599985 0.000000 0.000000\n0.000000 -0.003724 -11.285677\nCa Cr O\n2 4 10\ndirect\n0.123571 0.500001 0.250002 Ca\n0.876430 0.000000 0.749999 Ca\n0.592801 0.000000 0.096136 Cr\n0.407199 0.500001 0.903864 Cr\n0.407192 0.500001 0.596132 Cr\n0.592809 0.000000 0.403868 Cr\n0.557744 0.500001 0.750000 O\n0.442256 0.000000 0.250001 O\n0.465610 0.500001 0.074831 O\n0.534390 0.000000 0.925168 O\n0.465621 0.500001 0.425170 O\n0.534380 0.000000 0.574830 O\n0.931581 0.000000 0.373436 O\n0.068417 0.500001 0.626564 O\n0.068423 0.500001 0.873430 O\n0.931580 0.000000 0.126571 O\n",
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"volume": 198.03247659672,
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"formula_full": "Ca2 Cr4 O10",
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"spacegroup": 59
},
{
"id": "jvasp-99586",
"created_at": "2022-09-04T14:36:38.495775Z",
"updated_at": "2022-09-04T14:36:38.495809Z",
"structure_string": "Co3 Pt1\n1.0\n2.631523 0.000000 0.000000\n-1.315762 2.278965 0.000000\n-0.000000 -0.000000 8.255363\nCo Pt\n3 1\ndirect\n0.333334 0.666668 0.500000 Co\n0.000000 0.000000 0.267693 Co\n0.000000 0.000000 0.732307 Co\n0.333334 0.666668 -0.000000 Pt\n",
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"volume": 49.508640422071586,
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},
{
"id": "jvasp-9780",
"created_at": "2022-09-04T14:37:07.285263Z",
"updated_at": "2022-09-04T14:37:07.285281Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143751 0.020185 -0.048735\n2.030860 4.955546 0.030067\n-0.373354 -2.403550 -6.311038\nZn Cu As O\n2 1 2 8\ndirect\n0.766406 0.265736 0.815858 Zn\n0.233593 0.734264 0.184142 Zn\n0.499999 0.500000 0.500000 Cu\n0.134270 0.860662 0.725022 As\n0.865729 0.139338 0.274977 As\n0.731869 0.294105 0.509604 O\n0.268130 0.705895 0.490395 O\n0.634231 0.797597 0.147672 O\n0.365768 0.202403 0.852327 O\n0.909610 0.348063 0.121894 O\n0.813986 0.873384 0.666714 O\n0.186012 0.126616 0.333285 O\n0.090389 0.651937 0.878105 O\n",
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{
"id": "jvasp-107394",
"created_at": "2022-09-04T14:36:54.024106Z",
"updated_at": "2022-09-04T14:36:54.024139Z",
"structure_string": "Ac1 Mn1 O3\n1.0\n3.955504 -0.000000 0.000000\n0.000000 3.955504 0.000000\n-0.000000 -0.000000 3.955504\nAc Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.499999 0.499999 0.499999 Mn\n0.499999 0.499999 -0.000000 O\n0.499999 0.000000 0.499999 O\n-0.000000 0.499999 0.499999 O\n",
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{
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"created_at": "2022-09-04T14:37:06.409260Z",
"updated_at": "2022-09-04T14:37:06.409280Z",
"structure_string": "Ga2 Bi2 O6\n1.0\n-5.607771 0.142641 0.098483\n-0.000000 -3.168998 4.589891\n-2.648944 1.739437 4.589891\nGa Bi O\n2 2 6\ndirect\n0.466842 0.488948 0.022106 Ga\n0.966842 0.988948 0.022105 Ga\n0.647154 0.215718 0.568563 Bi\n0.147154 0.715718 0.568563 Bi\n0.768228 0.273182 0.911217 O\n0.768229 0.815600 0.504951 O\n0.768230 0.679447 0.047370 O\n0.268228 0.315599 0.911218 O\n0.268229 0.179446 0.504952 O\n0.268229 0.773183 0.047370 O\n",
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}
]
}