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{
"id": "jvasp-94832",
"created_at": "2022-09-04T14:35:40.729984Z",
"updated_at": "2022-09-04T14:35:40.730010Z",
"structure_string": "Rh3 Pb2 Se2\n1.0\n2.910142 1.680171 4.898367\n-2.910142 1.680171 4.898367\n0.000000 -3.360342 4.898367\nRh Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.787895 0.787895 0.787895 Se\n0.212106 0.212106 0.212106 Se\n",
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{
"id": "jvasp-94831",
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"structure_string": "Sr1 B6\n1.0\n4.191240 -0.000000 0.000000\n0.000000 4.191240 -0.000000\n0.000000 -0.000000 4.191240\nSr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.202844 0.500000 0.500000 B\n0.500000 0.500000 0.797156 B\n0.500000 0.202844 0.500000 B\n0.500000 0.500000 0.202844 B\n0.500000 0.797156 0.500000 B\n0.797156 0.500000 0.500000 B\n",
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{
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"structure_string": "Pr2 Fe2 Si2 C1\n1.0\n0.000000 -4.006512 -0.000000\n4.259324 -2.003256 -3.412120\n4.336133 -2.003256 3.621978\nPr Fe Si C\n2 2 2 1\ndirect\n0.441673 0.815069 0.301585 Pr\n0.558329 0.184930 0.698415 Pr\n0.807440 0.301024 0.084095 Fe\n0.192562 0.698975 0.915904 Fe\n0.817115 0.619064 0.746707 Si\n0.182887 0.380935 0.253292 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "C-Fe-Pr-Si",
"density": 6.331384708346315,
"density_atomic": 0.057809604673262655,
"volume": 121.08714528604187,
"volume_molar": 10.417197616273064,
"formula_full": "Pr2 Fe2 Si2 C1",
"formula_reduced": "Pr2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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{
"id": "jvasp-9483",
"created_at": "2022-09-04T14:38:31.776245Z",
"updated_at": "2022-09-04T14:38:31.776272Z",
"structure_string": "Mg2 Cu2 F8\n1.0\n-4.919398 0.000294 -0.171770\n-0.000341 -5.550172 -0.000304\n2.623234 2.774115 5.100691\nMg Cu F\n2 2 8\ndirect\n0.751501 0.816420 0.500559 Mg\n0.251476 0.189046 0.500537 Mg\n0.001491 0.502810 0.000498 Cu\n0.501479 0.002820 0.000576 Cu\n0.594152 0.515394 0.768639 F\n0.965647 0.792423 0.290354 F\n0.408774 0.490115 0.232421 F\n0.465733 0.003002 0.290444 F\n0.037328 0.213061 0.710736 F\n0.094202 0.758219 0.768773 F\n0.537286 0.002508 0.710703 F\n0.908762 0.247423 0.232495 F\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cu-F-Mg",
"density": 3.9787455941334344,
"density_atomic": 0.08774374310480217,
"volume": 136.76188837381895,
"volume_molar": 6.863327853254544,
"formula_full": "Mg2 Cu2 F8",
"formula_reduced": "MgCuF4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
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{
"id": "jvasp-94828",
"created_at": "2022-09-04T14:36:13.399378Z",
"updated_at": "2022-09-04T14:36:13.399401Z",
"structure_string": "Na1 Mn2 O4\n1.0\n1.531074 2.439775 -0.031303\n-3.964931 2.468510 -1.473845\n-0.013612 0.080355 5.765377\nNa Mn O\n1 2 4\ndirect\n0.500000 0.000003 0.500002 Na\n-0.000004 0.000009 0.000005 Mn\n0.500005 0.500003 0.000003 Mn\n0.499850 0.773561 0.816690 O\n-0.000097 0.268392 0.812073 O\n0.000097 0.731601 0.187925 O\n0.500146 0.226449 0.183318 O\n",
"nsites": 7,
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"elements": [
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"density": 4.20174536885685,
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"volume": 77.80087468969981,
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"formula_full": "Na1 Mn2 O4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 10
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{
"id": "jvasp-94827",
"created_at": "2022-09-04T14:36:11.162480Z",
"updated_at": "2022-09-04T14:36:11.162502Z",
"structure_string": "Mg1 Mn2 O4\n1.0\n-1.435023 -2.502762 -0.000515\n0.102106 -0.057615 -5.165254\n3.934268 -2.256126 1.595704\nMg Mn O\n1 2 4\ndirect\n0.500002 0.499997 0.999988 Mg\n0.000000 0.000002 0.000007 Mn\n0.499999 -0.000006 0.499993 Mn\n0.499992 0.215189 0.227967 O\n-0.000007 0.232154 0.748925 O\n0.000008 0.767834 0.251071 O\n0.500007 0.784818 0.772041 O\n",
"nsites": 7,
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"elements": [
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"density": 4.830755825407818,
"density_atomic": 0.10275597289241582,
"volume": 68.12256069366313,
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"formula_full": "Mg1 Mn2 O4",
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"spacegroup": 10
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{
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"created_at": "2022-09-04T14:36:06.928052Z",
"updated_at": "2022-09-04T14:36:06.928072Z",
"structure_string": "Al2 Zn1 S4\n1.0\n-1.840295 -3.187484 0.000000\n1.840295 -3.187484 0.000000\n0.000000 -2.124990 11.857800\nAl Zn S\n2 1 4\ndirect\n0.000565 0.000565 0.998307 Al\n0.231038 0.231038 0.306885 Al\n0.771612 0.771612 0.685163 Zn\n0.125915 0.125915 0.622254 S\n0.873301 0.873301 0.380092 S\n0.699201 0.699201 0.902395 S\n0.294365 0.294365 0.116903 S\n",
"nsites": 7,
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"elements": [
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"Zn",
"S"
],
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"density": 2.9558774326863793,
"density_atomic": 0.05031859007709944,
"volume": 139.11359577592336,
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"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "jvasp-94825",
"created_at": "2022-09-04T14:35:42.294901Z",
"updated_at": "2022-09-04T14:35:42.294918Z",
"structure_string": "Ca1 Rh1 F6\n1.0\n4.662173 0.038934 3.383584\n1.746345 4.322922 3.383583\n0.057202 0.038935 5.760315\nCa Rh F\n1 1 6\ndirect\n0.500000 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Rh\n0.384118 0.066403 0.779716 F\n0.066405 0.779716 0.384117 F\n0.220284 0.615880 0.933595 F\n0.933596 0.220282 0.615881 F\n0.615883 0.933595 0.220282 F\n0.779717 0.384117 0.066403 F\n",
"nsites": 8,
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"elements": [
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"density": 3.727107288668332,
"density_atomic": 0.06987530811722693,
"volume": 114.48965615405557,
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"formula_full": "Ca1 Rh1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
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{
"id": "jvasp-94824",
"created_at": "2022-09-04T14:36:17.329962Z",
"updated_at": "2022-09-04T14:36:17.329974Z",
"structure_string": "Ac6 Nd2\n1.0\n7.851017 -0.000000 0.000000\n-3.925508 6.799180 0.000000\n-0.000000 0.000000 6.335413\nAc Nd\n6 2\ndirect\n0.831102 0.168898 0.750000 Ac\n0.337796 0.168898 0.750000 Ac\n0.831102 0.662203 0.750000 Ac\n0.168898 0.831101 0.250001 Ac\n0.662203 0.831101 0.250001 Ac\n0.168899 0.337797 0.250001 Ac\n0.666667 0.333332 0.250001 Nd\n0.333333 0.666666 0.750000 Nd\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ac6 Nd2",
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"formula_anonymous": "AB3",
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"spacegroup": 194
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{
"id": "jvasp-9482",
"created_at": "2022-09-04T14:38:30.958896Z",
"updated_at": "2022-09-04T14:38:30.958912Z",
"structure_string": "Mg2 Ti2 P2 O10\n1.0\n5.106329 -0.181184 0.048630\n-1.281940 5.326405 -0.011315\n-1.464244 -2.053285 6.478461\nMg Ti P O\n2 2 2 10\ndirect\n0.346711 0.226702 0.804002 Mg\n0.678073 0.852732 0.325331 Mg\n0.011469 0.503663 0.500140 Ti\n-0.011686 0.496082 0.008141 Ti\n0.692410 0.831929 0.744603 P\n0.311313 0.143980 0.253215 P\n0.671773 0.625189 0.863000 O\n0.972874 0.882648 0.676588 O\n0.299730 0.314213 0.103727 O\n0.051094 0.136221 0.340469 O\n0.582551 0.242218 0.433996 O\n0.312261 0.863874 0.135681 O\n0.451321 0.731979 0.540218 O\n0.675911 0.098167 0.876123 O\n0.874855 0.586741 0.256492 O\n0.097271 0.433666 0.754748 O\n",
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"volume": 175.08452694395686,
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"formula_full": "Mg2 Ti2 P2 O10",
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{
"id": "jvasp-94819",
"created_at": "2022-09-04T14:36:13.411625Z",
"updated_at": "2022-09-04T14:36:13.411652Z",
"structure_string": "Sr2 Ce2 N4\n1.0\n6.005683 0.108347 4.246546\n3.083813 3.789037 8.472356\n0.036639 0.053679 6.317848\nSr Ce N\n2 2 4\ndirect\n0.000719 0.989669 0.007987 Sr\n0.749581 0.489665 0.010257 Sr\n0.248298 0.482516 0.016325 Ce\n0.498300 0.982550 0.016198 Ce\n0.277834 0.038032 0.407438 N\n0.034674 0.488479 0.457197 N\n0.731439 0.988598 0.563323 N\n0.474514 0.537997 0.514133 N\n",
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{
"id": "jvasp-94817",
"created_at": "2022-09-04T14:36:09.607575Z",
"updated_at": "2022-09-04T14:36:09.607607Z",
"structure_string": "Ti1 Ni1 O6\n1.0\n4.417401 0.106875 3.292502\n1.711437 4.073798 3.292502\n0.156678 0.106876 5.507218\nTi Ni O\n1 1 6\ndirect\n0.855896 0.855898 0.855894 Ti\n0.656469 0.656471 0.656468 Ni\n0.023053 0.748314 0.459020 O\n0.459021 0.023054 0.748312 O\n0.748313 0.459022 0.023052 O\n0.268617 0.588577 0.892855 O\n0.588575 0.892857 0.268616 O\n0.892856 0.268619 0.588574 O\n",
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}
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}