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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3863",
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"results": [
{
"id": "jvasp-119512",
"created_at": "2022-09-04T14:38:51.691731Z",
"updated_at": "2022-09-04T14:38:51.691751Z",
"structure_string": "Ca10 Rh4 N12\n1.0\n5.903544 -0.051268 -1.228674\n-3.647906 5.507141 0.000000\n-0.222819 -0.147594 12.008015\nCa Rh N\n10 4 12\ndirect\n-0.000000 0.394266 0.750000 Ca\n-0.000000 0.605735 0.250000 Ca\n0.118069 0.805898 0.000354 Ca\n0.881929 0.687828 0.499646 Ca\n0.881930 0.194102 -0.000354 Ca\n0.118069 0.312172 0.500355 Ca\n0.331327 0.049492 0.734588 Ca\n0.668672 0.718165 0.765413 Ca\n0.668672 0.950509 0.265413 Ca\n0.331326 0.281835 0.234587 Ca\n0.524895 0.692247 0.035984 Rh\n0.475103 0.167352 0.464017 Rh\n0.524895 0.832648 0.535984 Rh\n0.475103 0.307753 0.964017 Rh\n0.103544 -0.002293 0.374612 N\n0.265310 0.682471 0.628592 N\n0.734688 0.417160 0.871409 N\n0.734688 0.317530 0.371409 N\n0.265310 0.582840 0.128591 N\n0.574434 0.348442 0.607603 N\n0.425564 0.774007 0.892398 N\n0.425564 0.651558 0.392397 N\n0.574434 0.225994 0.107603 N\n0.896455 0.002293 0.625388 N\n0.103544 0.105838 0.874613 N\n0.896454 0.894162 0.125388 N\n",
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"Rh",
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],
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"volume": 385.98539254326676,
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"formula_full": "Ca10 Rh4 N12",
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{
"id": "jvasp-119684",
"created_at": "2022-09-04T14:38:50.391350Z",
"updated_at": "2022-09-04T14:38:50.391373Z",
"structure_string": "Ca10 Pt4 N12\n1.0\n5.919338 0.021669 -1.343186\n-3.936236 5.555638 0.000000\n-0.010486 -0.007430 12.082303\nCa Pt N\n10 4 12\ndirect\n-0.000001 0.379247 0.750000 Ca\n-0.000000 0.620753 0.250000 Ca\n0.114110 0.804692 0.001005 Ca\n0.885890 0.690583 0.498994 Ca\n0.885890 0.195309 0.998994 Ca\n0.114109 0.309417 0.501005 Ca\n0.332614 0.033788 0.734758 Ca\n0.667385 0.701174 0.765241 Ca\n0.667385 0.966213 0.265241 Ca\n0.332614 0.298827 0.234758 Ca\n0.527413 0.709341 0.040448 Pt\n0.472587 0.181928 0.459552 Pt\n0.527413 0.818073 0.540448 Pt\n0.472587 0.290660 0.959551 Pt\n0.088088 0.996725 0.373578 N\n0.255100 0.673015 0.628714 N\n0.744899 0.417916 0.871285 N\n0.744900 0.326985 0.371285 N\n0.255100 0.582084 0.128714 N\n0.580044 0.328115 0.615253 N\n0.419955 0.748071 0.884746 N\n0.419955 0.671885 0.384746 N\n0.580045 0.251930 0.115253 N\n0.911911 0.003276 0.626421 N\n0.088088 0.091364 0.873578 N\n0.911911 0.908636 0.126422 N\n",
"nsites": 26,
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],
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"formula_full": "Ca10 Pt4 N12",
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"formula_anonymous": "A2B5C6",
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{
"id": "jvasp-98902",
"created_at": "2022-09-04T14:36:01.328333Z",
"updated_at": "2022-09-04T14:36:01.328359Z",
"structure_string": "Ca10 P12 Pd12\n1.0\n4.118191 -0.000003 0.000001\n-0.000005 8.154886 -0.000000\n0.000004 0.000000 19.274739\nCa P Pd\n10 12 12\ndirect\n0.499998 0.992201 0.181771 Ca\n0.999999 0.001219 0.629734 Ca\n0.499998 0.492202 0.818229 Ca\n0.499999 0.507799 0.181771 Ca\n-0.000001 0.998782 0.370266 Ca\n0.499999 0.007799 0.818229 Ca\n0.000001 -0.000000 -0.000000 Ca\n-0.000001 0.498781 0.629734 Ca\n0.999998 0.501219 0.370265 Ca\n-0.000001 0.500000 0.000000 Ca\n0.499999 0.250000 0.942020 P\n-0.000000 0.250000 0.126204 P\n-0.000002 0.750000 0.873797 P\n-0.000001 0.750000 0.244860 P\n0.499998 0.750000 0.426695 P\n0.499999 0.250000 0.573305 P\n0.999999 0.250000 0.755140 P\n0.499999 0.750000 0.576489 P\n-0.000000 0.250000 0.241776 P\n-0.000001 0.750000 0.758224 P\n0.499998 0.750000 0.057980 P\n0.499998 0.250000 0.423511 P\n0.499999 0.500000 0.500000 Pd\n0.499999 0.000000 0.500000 Pd\n-0.000001 0.750000 0.501253 Pd\n0.499998 0.750001 0.699056 Pd\n0.499999 0.750001 0.305748 Pd\n0.500000 0.250000 0.066775 Pd\n0.499999 0.250000 0.300944 Pd\n0.999998 0.250001 0.879269 Pd\n0.499998 0.250000 0.694253 Pd\n0.999997 0.750001 0.120731 Pd\n-0.000000 0.250000 0.498747 Pd\n0.499998 0.750001 0.933225 Pd\n",
"nsites": 34,
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"elements": [
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"density_atomic": 0.05252499644279527,
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"formula_full": "Ca10 P12 Pd12",
"formula_reduced": "Ca5(PPd)6",
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{
"id": "jvasp-12962",
"created_at": "2022-09-04T14:36:53.028263Z",
"updated_at": "2022-09-04T14:36:53.028285Z",
"structure_string": "Ca5 P8\n1.0\n6.791612 0.001961 -1.075671\n-3.623209 5.744421 -1.075671\n0.005882 0.010668 7.489306\nCa P\n5 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.824453 0.175546 0.500000 Ca\n0.175546 0.824454 0.500000 Ca\n0.334671 0.665329 0.000000 Ca\n0.665329 0.334671 0.000000 Ca\n0.224863 0.224864 0.755808 P\n0.775136 0.775136 0.244192 P\n0.612189 0.920740 0.759224 P\n0.079259 0.387810 0.240777 P\n0.387810 0.079260 0.240777 P\n0.920740 0.612190 0.759224 P\n0.947122 0.947122 0.835272 P\n0.052877 0.052878 0.164729 P\n",
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"density": 2.545249347097183,
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"volume": 292.3959332822579,
"volume_molar": 13.544995906748662,
"formula_full": "Ca5 P8",
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"spacegroup": 12
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{
"id": "jvasp-95689",
"created_at": "2022-09-04T14:35:52.503132Z",
"updated_at": "2022-09-04T14:35:52.503151Z",
"structure_string": "Ca10 P6 Cl2 O24\n1.0\n9.723931 -0.000000 0.000000\n-4.861965 8.421170 -0.000000\n-0.000000 0.000000 6.704572\nCa P Cl O\n10 6 2 24\ndirect\n0.013727 0.753331 0.750000 Ca\n0.260396 0.013727 0.250000 Ca\n0.666667 0.333333 0.504231 Ca\n0.246669 0.260396 0.750000 Ca\n0.753331 0.739604 0.250000 Ca\n0.333333 0.666667 0.495769 Ca\n0.986272 0.246669 0.250000 Ca\n0.666667 0.333333 0.995769 Ca\n0.333333 0.666667 0.004231 Ca\n0.739603 0.986273 0.750000 Ca\n0.967494 0.589150 0.250000 P\n0.410850 0.378346 0.250000 P\n0.621654 0.032505 0.250000 P\n0.032505 0.410850 0.750000 P\n0.589150 0.621654 0.750000 P\n0.378345 0.967495 0.750000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.403649 0.533278 0.750000 O\n0.466722 0.870370 0.750000 O\n0.731473 0.086539 0.435875 O\n0.086539 0.355066 0.564125 O\n0.644934 0.731473 0.935875 O\n0.147486 0.650857 0.250000 O\n0.731473 0.086539 0.064125 O\n0.355065 0.268527 0.435875 O\n0.870370 0.403649 0.250000 O\n0.086539 0.355066 0.935875 O\n0.596351 0.466722 0.250000 O\n0.533278 0.129630 0.250000 O\n0.129630 0.596351 0.750000 O\n0.913461 0.644934 0.435875 O\n0.268526 0.913461 0.564125 O\n0.913461 0.644934 0.064125 O\n0.852514 0.349143 0.750000 O\n0.355065 0.268527 0.064125 O\n0.503371 0.852514 0.250000 O\n0.349142 0.496629 0.250000 O\n0.644934 0.731473 0.564125 O\n0.496629 0.147486 0.750000 O\n0.268526 0.913461 0.935875 O\n0.650857 0.503371 0.750000 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Ca-Cl-O-P",
"density": 3.150133209533135,
"density_atomic": 0.07650043916049824,
"volume": 549.0164561262691,
"volume_molar": 7.8720342341637055,
"formula_full": "Ca10 P6 Cl2 O24",
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{
"id": "jvasp-97341",
"created_at": "2022-09-04T14:35:52.489066Z",
"updated_at": "2022-09-04T14:35:52.489082Z",
"structure_string": "Ca5 P12 Ir19\n1.0\n12.712717 0.000000 0.000000\n-6.356358 11.009536 -0.000000\n-0.000000 0.000000 4.014546\nCa P Ir\n5 12 19\ndirect\n0.000000 0.182100 0.500001 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.182100 -0.000000 0.500001 Ca\n0.817900 0.817900 0.500001 Ca\n0.642790 0.642790 0.000000 P\n0.000000 0.357210 0.000000 P\n0.310500 0.484785 0.500001 P\n0.484785 0.310500 0.500001 P\n0.515216 0.825715 0.500001 P\n0.825715 0.515216 0.500001 P\n0.689501 0.174285 0.500001 P\n0.357210 -0.000000 0.000000 P\n0.000000 0.819810 0.000000 P\n0.180191 0.180191 0.000000 P\n0.819810 -0.000000 0.000000 P\n0.174285 0.689501 0.500001 P\n0.196833 0.377750 0.000000 Ir\n0.538080 -0.000000 0.000000 Ir\n0.461920 0.461920 0.000000 Ir\n0.000000 0.538080 0.000000 Ir\n0.711427 -0.000000 0.500001 Ir\n0.288573 0.288573 0.500001 Ir\n0.000000 0.711427 0.500001 Ir\n0.180917 0.803167 0.000000 Ir\n0.803167 0.180917 0.000000 Ir\n0.819084 0.622250 0.000000 Ir\n0.131080 0.492819 0.500001 Ir\n0.507181 0.638260 0.500001 Ir\n0.361740 0.868921 0.500001 Ir\n0.868921 0.361740 0.500001 Ir\n0.638260 0.507181 0.500001 Ir\n0.377750 0.196833 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.622250 0.819084 0.000000 Ir\n0.492819 0.131080 0.500001 Ir\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ca-Ir-P",
"density": 12.483878844782428,
"density_atomic": 0.06407058171752449,
"volume": 561.8803362628646,
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"formula_full": "Ca5 P12 Ir19",
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"spacegroup": 189
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{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
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"elements": [
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"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
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{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
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"elements": [
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"volume": 852.9352398724168,
"volume_molar": 9.011396620484312,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
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"spacegroup": 174
},
{
"id": "jvasp-53226",
"created_at": "2022-09-04T14:36:47.009460Z",
"updated_at": "2022-09-04T14:36:47.009481Z",
"structure_string": "Ca10 Mn2 Pb6\n1.0\n4.701436 -8.143127 -0.000000\n4.701436 8.143127 0.000000\n0.000000 0.000000 6.831467\nCa Mn Pb\n10 2 6\ndirect\n0.000000 0.708828 0.750000 Ca\n0.666667 0.333333 0.000000 Ca\n0.708828 0.708828 0.250000 Ca\n0.291173 0.000000 0.250000 Ca\n0.666667 0.333333 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.291173 0.291173 0.750000 Ca\n0.708828 0.000000 0.750000 Ca\n0.000000 0.291173 0.250000 Ca\n0.333333 0.666667 0.500000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.635968 0.250000 Pb\n0.364033 0.364033 0.250000 Pb\n0.635968 0.635968 0.750000 Pb\n0.000000 0.364033 0.750000 Pb\n0.635968 0.000000 0.250000 Pb\n0.364033 0.000000 0.750000 Pb\n",
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},
{
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"created_at": "2022-09-04T14:38:06.552151Z",
"updated_at": "2022-09-04T14:38:06.552163Z",
"structure_string": "Ca5 Mn1 O6\n1.0\n0.000000 2.378459 2.378459\n-4.755296 2.369114 -2.369114\n-7.125160 -4.735131 2.356672\nCa Mn O\n5 1 6\ndirect\n0.835118 0.495266 0.670236 Ca\n0.335400 0.999461 0.670798 Ca\n0.164882 0.504734 0.329764 Ca\n0.500000 0.500000 0.000000 Ca\n0.664601 0.000539 0.329203 Ca\n0.000000 0.000000 0.000000 Mn\n0.917957 0.753114 0.835913 O\n0.421122 0.237769 0.842243 O\n0.251029 0.745767 0.502058 O\n0.578879 0.762230 0.157758 O\n0.748972 0.254233 0.497943 O\n0.082044 0.246885 0.164088 O\n",
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],
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"formula_full": "Ca5 Mn1 O6",
"formula_reduced": "Ca5MnO6",
"formula_anonymous": "AB5C6",
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"spacegroup": 12
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{
"id": "jvasp-85693",
"created_at": "2022-09-04T14:35:59.397096Z",
"updated_at": "2022-09-04T14:35:59.397113Z",
"structure_string": "Ca10 Ge6 H2\n1.0\n-3.854260 3.854260 7.193156\n3.854260 -3.854260 7.193156\n3.854260 3.854260 -7.193156\nCa Ge H\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.315804 0.482696 0.500000 Ca\n0.815804 0.315804 0.833108 Ca\n0.482697 0.982697 0.166892 Ca\n0.684197 0.517304 0.500000 Ca\n0.982697 0.815804 0.500000 Ca\n0.184197 0.684197 0.166892 Ca\n0.517304 0.017304 0.833108 Ca\n0.000000 0.000000 0.000000 Ca\n0.017304 0.184196 0.500000 Ca\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.881480 0.381480 0.262960 Ge\n0.118520 0.618520 0.737040 Ge\n0.381480 0.118520 0.500000 Ge\n0.618521 0.881480 0.500000 Ge\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
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{
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