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{
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{
"id": "jvasp-113184",
"created_at": "2022-09-04T14:38:46.190741Z",
"updated_at": "2022-09-04T14:38:46.190758Z",
"structure_string": "Sr4 Mn2 Cl2 O6\n1.0\n3.896024 0.000318 0.000000\n-0.000306 3.896024 -0.000002\n-0.000007 0.000001 14.507037\nSr Mn Cl O\n4 2 2 6\ndirect\n0.250000 0.250000 0.094243 Sr\n0.749998 0.749999 0.905757 Sr\n0.250000 0.250000 0.344117 Sr\n0.749997 0.749999 0.655884 Sr\n0.749999 0.750000 0.210432 Mn\n0.249999 0.249999 0.789566 Mn\n0.749998 0.750000 0.426064 Cl\n0.249998 0.249999 0.573936 Cl\n0.749999 0.250000 0.229842 O\n0.249999 0.750000 0.229842 O\n0.249998 0.749999 0.770159 O\n0.749998 0.250000 0.770158 O\n0.749998 0.750000 0.075355 O\n0.249999 0.249999 0.924647 O\n",
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{
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"created_at": "2022-09-04T14:38:45.316469Z",
"updated_at": "2022-09-04T14:38:45.316502Z",
"structure_string": "K4 Li8 Fe4 O12\n1.0\n6.057556 -0.000000 0.000000\n0.000000 6.527285 0.000000\n-0.000000 -0.000000 8.656725\nK Li Fe O\n4 8 4 12\ndirect\n0.750000 0.177363 0.500016 K\n0.250000 0.322637 0.000015 K\n0.750000 0.677362 -0.000015 K\n0.250000 0.822637 0.499985 K\n0.500050 0.000053 0.771878 Li\n0.999950 0.000053 0.771878 Li\n0.499950 0.499947 0.271878 Li\n0.000050 0.499947 0.271878 Li\n0.500050 0.500052 0.728123 Li\n0.999950 0.500052 0.728123 Li\n0.000050 0.999947 0.228122 Li\n0.499950 0.999947 0.228122 Li\n0.250000 0.813369 0.999987 Fe\n0.750000 0.686630 0.499987 Fe\n0.250000 0.313369 0.500014 Fe\n0.750000 0.186630 0.000013 Fe\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 -0.000000 O\n0.250000 0.158975 0.319780 O\n0.250000 0.158845 0.680175 O\n0.750000 0.341155 0.180175 O\n0.750000 0.341024 0.819780 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.250000 0.658975 0.180220 O\n0.250000 0.658844 0.819826 O\n0.750000 0.841155 0.319826 O\n0.750000 0.841024 0.680220 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08180397297030662,
"volume": 342.281664121173,
"volume_molar": 7.3616727175169485,
"formula_full": "K4 Li8 Fe4 O12",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 63
},
{
"id": "jvasp-110579",
"created_at": "2022-09-04T14:38:39.126177Z",
"updated_at": "2022-09-04T14:38:39.126205Z",
"structure_string": "In2 Ag1 Te3 Br1\n1.0\n4.311386 0.000000 0.000000\n0.000000 4.311386 -0.000000\n0.000000 -0.000000 11.630796\nIn Ag Te Br\n2 1 3 1\ndirect\n0.500000 0.500000 0.737182 In\n0.500000 0.500000 0.262819 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.759390 Te\n0.000000 0.000000 0.240610 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Br\n",
"nsites": 7,
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],
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"density_atomic": 0.03237835551420196,
"volume": 216.19380875997928,
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"spacegroup": 123
},
{
"id": "jvasp-111966",
"created_at": "2022-09-04T14:38:42.038358Z",
"updated_at": "2022-09-04T14:38:42.038390Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n5.587465 -0.014350 -0.122896\n-2.644811 4.979968 0.049184\n-0.088294 -0.024242 5.173237\nLi V O F\n4 2 2 6\ndirect\n0.349498 0.979527 0.761447 Li\n0.055916 0.664488 0.285550 Li\n0.940616 0.333609 0.741507 Li\n0.649953 0.064653 0.233940 Li\n0.613004 0.612603 0.744728 V\n0.349016 0.351039 0.252567 V\n0.297794 0.479602 0.928533 O\n0.534713 0.298028 0.547554 O\n0.721240 -0.007771 0.889506 F\n0.998771 0.271475 0.390632 F\n0.477748 0.732467 0.418281 F\n0.738093 0.480569 0.071534 F\n0.005175 0.750276 0.619737 F\n0.268473 0.989440 0.114478 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09742801182426405,
"volume": 143.6958400141894,
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"formula_full": "Li4 V2 O2 F6",
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},
{
"id": "jvasp-112772",
"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.06501702502271826,
"volume": 215.32821588050388,
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"formula_full": "Sr4 Co2 Cl2 O6",
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{
"id": "jvasp-54593",
"created_at": "2022-09-04T14:38:36.788773Z",
"updated_at": "2022-09-04T14:38:36.788800Z",
"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
"nsites": 28,
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"elements": [
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"formula_full": "K8 Rb4 Bi4 Se12",
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},
{
"id": "jvasp-112985",
"created_at": "2022-09-04T14:38:45.251639Z",
"updated_at": "2022-09-04T14:38:45.251664Z",
"structure_string": "K8 Mo4 S12 O4\n1.0\n7.018768 -0.000000 0.000000\n0.000000 9.053790 0.000000\n-0.000000 -0.000000 11.190742\nK Mo S O\n8 4 12 4\ndirect\n0.250000 0.450473 0.190738 K\n0.250000 0.950473 0.309262 K\n0.750000 0.549527 0.809262 K\n0.750000 0.049527 0.690738 K\n0.250000 0.157774 0.873583 K\n0.250000 0.657774 0.626417 K\n0.750000 0.842226 0.126417 K\n0.750000 0.342226 0.373583 K\n0.750000 0.260353 0.044558 Mo\n0.750000 0.760353 0.455442 Mo\n0.250000 0.239647 0.544557 Mo\n0.250000 0.739647 0.955442 Mo\n0.497108 0.151270 0.122283 S\n0.502892 0.848730 0.877717 S\n-0.002892 0.348730 0.622283 S\n0.002892 0.151270 0.122283 S\n0.497108 0.651270 0.377717 S\n0.002892 0.651270 0.377717 S\n0.250000 0.504799 0.900713 S\n0.502892 0.348730 0.622283 S\n0.750000 0.495201 0.099286 S\n0.750000 0.995201 0.400714 S\n0.250000 0.004799 0.599286 S\n-0.002892 0.848730 0.877717 S\n0.750000 0.744253 0.611294 O\n0.250000 0.255747 0.388706 O\n0.250000 0.755747 0.111294 O\n0.750000 0.244253 0.888706 O\n",
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"elements": [
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],
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"density_atomic": 0.03937384648864583,
"volume": 711.1319440957925,
"volume_molar": 15.294773808133263,
"formula_full": "K8 Mo4 S12 O4",
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},
{
"id": "jvasp-111046",
"created_at": "2022-09-04T14:38:37.811085Z",
"updated_at": "2022-09-04T14:38:37.811113Z",
"structure_string": "In2 Cu1 Te3 Br1\n1.0\n5.691657 0.067173 2.549537\n-1.108245 5.515846 2.405241\n0.012077 0.004034 7.502907\nIn Cu Te Br\n2 1 3 1\ndirect\n0.989629 0.969639 0.000427 In\n0.716776 0.245744 0.527155 In\n0.574668 0.551337 0.964776 Cu\n0.921148 0.413382 0.732681 Te\n0.373818 0.816436 0.743187 Te\n0.560354 0.630215 0.276808 Te\n0.113614 0.123244 0.254967 Br\n",
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],
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"density_atomic": 0.029677040248661513,
"volume": 235.8725783079299,
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"formula_full": "In2 Cu1 Te3 Br1",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 1
},
{
"id": "jvasp-96885",
"created_at": "2022-09-04T14:36:18.548670Z",
"updated_at": "2022-09-04T14:36:18.548696Z",
"structure_string": "Mg8 B4 O12 F4\n1.0\n3.102221 0.000000 0.000000\n-0.000000 9.382669 0.000000\n0.000000 0.000000 9.465224\nMg B O F\n8 4 12 4\ndirect\n0.250000 0.134759 0.929843 Mg\n0.250000 0.634759 0.570156 Mg\n0.750000 0.365241 0.429843 Mg\n0.750000 0.397999 0.818730 Mg\n0.250000 0.102001 0.318730 Mg\n0.750000 0.897999 0.681269 Mg\n0.250000 0.602001 0.181269 Mg\n0.750000 0.865241 0.070156 Mg\n0.750000 0.827273 0.370350 B\n0.750000 0.327273 0.129650 B\n0.250000 0.672727 0.870349 B\n0.250000 0.172727 0.629650 B\n0.750000 0.243498 0.251444 O\n0.250000 0.256502 0.751444 O\n0.250000 0.756502 0.748555 O\n0.750000 0.743498 0.248556 O\n0.250000 0.028330 0.642327 O\n0.750000 0.761350 0.502773 O\n0.750000 0.261350 0.997226 O\n0.250000 0.738650 0.002773 O\n0.750000 0.471670 0.142327 O\n0.250000 0.238650 0.497227 O\n0.250000 0.528330 0.857673 O\n0.750000 0.971671 0.357673 O\n0.250000 0.508367 0.389636 F\n0.750000 0.491633 0.610363 F\n0.250000 0.008367 0.110363 F\n0.750000 0.991633 0.889636 F\n",
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"formula_full": "Mg8 B4 O12 F4",
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},
{
"id": "jvasp-48807",
"created_at": "2022-09-04T14:36:13.309483Z",
"updated_at": "2022-09-04T14:36:13.309512Z",
"structure_string": "Li2 Mn4 O2 F6\n1.0\n0.000000 6.217567 0.000000\n-5.384633 3.108783 0.000101\n0.000020 0.000000 5.185106\nLi Mn O F\n2 4 2 6\ndirect\n0.666658 0.666684 0.021587 Li\n0.333342 0.333316 0.978413 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666669 0.666660 0.664338 O\n0.333331 0.333339 0.335663 O\n0.348402 0.825800 0.210982 F\n0.825798 0.825800 0.210982 F\n0.174222 0.651554 0.789058 F\n0.825778 0.348445 0.210942 F\n0.651599 0.174200 0.789018 F\n0.174202 0.174200 0.789018 F\n",
"nsites": 14,
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"density_atomic": 0.0806480394392868,
"volume": 173.5938046025215,
"volume_molar": 7.4671880455737165,
"formula_full": "Li2 Mn4 O2 F6",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 164
},
{
"id": "jvasp-48174",
"created_at": "2022-09-04T14:36:18.277631Z",
"updated_at": "2022-09-04T14:36:18.277655Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.052573 6.360333 4.401614\n3.052573 -6.360333 4.401614\n6.104457 -0.000352 0.000000\nLi Mn O F\n4 8 4 12\ndirect\n0.755417 0.532716 0.111345 Li\n0.032716 0.255418 0.388655 Li\n0.984599 0.744757 0.619928 Li\n0.244757 0.484599 0.880073 Li\n0.983776 0.985424 0.999187 Mn\n0.380663 0.116717 0.389189 Mn\n0.616717 0.880663 0.110811 Mn\n0.216269 0.716269 0.250000 Mn\n0.485425 0.483776 0.500814 Mn\n0.786559 0.286559 0.750001 Mn\n0.380674 0.116706 0.874771 Mn\n0.616706 0.880673 0.625230 Mn\n0.460201 0.960201 0.250000 O\n0.545047 0.045047 0.750001 O\n0.281703 0.239193 0.521249 O\n0.739193 0.781703 0.978752 O\n0.889035 0.135809 0.124154 F\n0.988971 0.488971 0.250000 F\n0.635809 0.389035 0.375846 F\n0.367056 0.615476 0.130241 F\n0.889006 0.135837 0.629051 F\n0.728285 0.741604 0.493356 F\n0.115476 0.867055 0.369759 F\n0.367076 0.615427 0.621354 F\n0.635837 0.389006 0.870950 F\n0.015983 0.515983 0.750000 F\n0.241604 0.228286 0.006644 F\n0.115428 0.867075 0.878647 F\n",
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],
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"volume": 341.7880103105575,
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"formula_full": "Li4 Mn8 O4 F12",
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"formula_anonymous": "ABC2D3",
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},
{
"id": "jvasp-44301",
"created_at": "2022-09-04T14:36:21.144080Z",
"updated_at": "2022-09-04T14:36:21.144113Z",
"structure_string": "Li8 Co4 O4 F12\n1.0\n5.874013 0.000000 0.000000\n-0.000000 5.874013 0.000000\n-0.000000 -0.000000 8.075564\nLi Co O F\n8 4 4 12\ndirect\n0.259634 0.245727 0.625179 Li\n0.754272 0.259634 0.875178 Li\n0.508020 0.267220 0.245242 Li\n0.267220 0.491980 0.995241 Li\n0.732779 0.508020 0.495242 Li\n0.491980 0.732779 0.745241 Li\n0.245727 0.740365 0.375179 Li\n0.740365 0.754272 0.125179 Li\n0.243197 0.003290 0.995758 Co\n0.756803 0.996709 0.495759 Co\n0.996709 0.243197 0.245759 Co\n0.003290 0.756803 0.745759 Co\n0.203861 0.981468 0.774813 O\n0.981468 0.796138 0.524813 O\n0.018532 0.203861 0.024813 O\n0.796138 0.018532 0.274813 O\n0.285658 0.002040 0.238513 F\n0.997960 0.285658 0.488513 F\n0.494409 0.253206 0.004449 F\n0.527725 0.236690 0.491070 F\n0.236690 0.472275 0.241070 F\n0.746794 0.494409 0.254449 F\n0.253206 0.505590 0.754449 F\n0.763310 0.527725 0.741070 F\n0.505590 0.746794 0.504449 F\n0.472275 0.763310 -0.008930 F\n0.002040 0.714341 0.988512 F\n0.714341 0.997960 0.738512 F\n",
"nsites": 28,
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],
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"volume": 278.6394922198651,
"volume_molar": 5.9928794408676875,
"formula_full": "Li8 Co4 O4 F12",
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}
]
}