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{
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"structure_string": "Mn2 C2 O6\n1.0\n4.360545 -0.020148 3.916403\n1.734284 4.000878 3.916403\n-0.030848 -0.020148 5.861025\nMn C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n0.750000 0.750000 0.749999 C\n0.250000 0.250000 0.250000 C\n0.479930 0.020070 0.749999 O\n0.750000 0.479929 0.020070 O\n0.979930 0.249999 0.520069 O\n0.520070 0.979930 0.249999 O\n0.249999 0.520070 0.979929 O\n0.020070 0.750000 0.479929 O\n",
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{
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"structure_string": "Na2 Ti4 O8\n1.0\n-0.000049 4.344255 4.344198\n4.344158 0.000000 4.344150\n4.344167 4.344216 -0.000009\nNa Ti O\n2 4 8\ndirect\n0.125002 0.125000 0.125001 Na\n0.875000 0.875000 0.875000 Na\n0.500001 0.499999 0.000001 Ti\n0.500000 -0.000000 0.500000 Ti\n-0.000000 0.500001 0.500001 Ti\n0.500000 0.500000 0.500000 Ti\n0.695108 0.268296 0.268296 O\n0.268297 0.268297 0.268296 O\n0.268296 0.695107 0.268297 O\n0.268295 0.268296 0.695107 O\n0.731705 0.304892 0.731705 O\n0.731705 0.731703 0.304894 O\n0.304894 0.731703 0.731706 O\n0.731704 0.731704 0.731706 O\n",
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{
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"structure_string": "Rb4 C1 O4\n1.0\n5.820367 -1.070834 0.000000\n-1.602347 5.697004 0.000000\n0.000000 0.000000 5.963179\nRb C O\n4 1 4\ndirect\n-0.067324 0.067324 0.266003 Rb\n0.434615 0.063726 0.000000 Rb\n-0.063726 0.565385 0.000000 Rb\n-0.067324 0.067324 0.733997 Rb\n0.640932 0.359068 0.500000 C\n0.563438 0.436562 0.299548 O\n0.541514 0.087823 0.500000 O\n0.912178 0.458487 0.500000 O\n0.563438 0.436562 0.700452 O\n",
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{
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"updated_at": "2022-09-04T14:36:40.813005Z",
"structure_string": "K1 Cu2 Ge1 S4\n1.0\n5.355534 -0.163760 -2.858160\n-1.999589 4.970935 -2.858160\n0.114323 0.163760 6.069410\nK Cu Ge S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 K\n0.749999 0.250000 0.500000 Cu\n0.250000 0.750001 0.500000 Cu\n0.000000 0.000000 0.000000 Ge\n0.363887 0.960843 0.000000 S\n0.960841 0.363888 -0.000000 S\n0.636112 0.636113 0.596954 S\n0.039158 0.039158 0.403045 S\n",
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{
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"created_at": "2022-09-04T14:38:48.969976Z",
"updated_at": "2022-09-04T14:38:48.970007Z",
"structure_string": "Rb4 Cr4 F20\n1.0\n5.540606 -0.000000 0.000000\n0.000000 7.796612 0.000000\n-0.000000 -0.000000 9.658230\nRb Cr F\n4 4 20\ndirect\n0.500000 0.877476 0.970335 Rb\n0.500000 0.122523 0.470335 Rb\n-0.000000 0.351395 0.153157 Rb\n-0.000000 0.648605 0.653157 Rb\n-0.000000 0.862698 0.229530 Cr\n0.500000 0.577519 0.344853 Cr\n0.500000 0.422481 0.844853 Cr\n-0.000000 0.137302 0.729530 Cr\n0.735378 0.471317 0.439945 F\n0.252798 0.685446 0.228456 F\n-0.000000 0.850455 0.414171 F\n0.264623 0.471317 0.439945 F\n0.252798 0.314554 0.728456 F\n-0.000000 0.149545 0.914171 F\n0.500000 0.403849 0.219530 F\n-0.000000 0.165260 0.544150 F\n0.766929 0.024790 0.222958 F\n0.766929 0.975209 0.722958 F\n0.233072 0.975209 0.722958 F\n0.500000 0.596151 0.719530 F\n0.500000 0.763640 0.453064 F\n0.500000 0.236360 0.953064 F\n0.747203 0.314554 0.728456 F\n0.233072 0.024790 0.222958 F\n0.747203 0.685446 0.228456 F\n0.264623 0.528683 0.939945 F\n-0.000000 0.834740 0.044150 F\n0.735378 0.528683 0.939945 F\n",
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{
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"created_at": "2022-09-04T14:36:42.865841Z",
"updated_at": "2022-09-04T14:36:42.865869Z",
"structure_string": "K8 Sb8 F32\n1.0\n4.489703 0.000000 0.000000\n0.000000 11.692525 0.000000\n0.000000 0.000000 16.195802\nK Sb F\n8 8 32\ndirect\n0.618723 0.000000 0.618488 K\n0.618723 0.000000 0.381511 K\n0.381276 0.500000 0.881511 K\n0.381276 0.500000 0.118488 K\n0.000000 0.250000 0.750000 K\n0.000000 0.750000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.000000 0.250000 0.250000 K\n0.067480 0.752268 0.500000 Sb\n0.932520 0.747732 0.000000 Sb\n0.932520 0.252268 0.000000 Sb\n0.067480 0.247732 0.500000 Sb\n0.571019 0.500000 0.654217 Sb\n0.428980 0.000000 0.154217 Sb\n0.428980 0.000000 0.845783 Sb\n0.571019 0.500000 0.345783 Sb\n0.484070 0.620196 0.742047 F\n0.515930 0.879803 0.242047 F\n0.515930 0.120196 0.757953 F\n0.515930 0.120196 0.242047 F\n0.515930 0.879803 0.757953 F\n0.484070 0.620196 0.257953 F\n0.125156 0.132861 0.405327 F\n0.125156 0.867139 0.594672 F\n0.874844 0.632860 0.094673 F\n0.874844 0.367139 0.905327 F\n0.874844 0.367139 0.094673 F\n0.874844 0.632860 0.905327 F\n0.484070 0.379803 0.257953 F\n0.484070 0.379803 0.742047 F\n0.819876 0.350736 0.404189 F\n0.961987 0.500000 0.288412 F\n0.180123 0.850736 0.095811 F\n0.180123 0.149264 0.904189 F\n0.180123 0.149264 0.095811 F\n0.180123 0.850736 0.904189 F\n0.819876 0.649263 0.404189 F\n0.819876 0.350736 0.595811 F\n0.125156 0.867139 0.405327 F\n0.961987 0.500000 0.711588 F\n0.038013 0.000000 0.211588 F\n0.038013 0.000000 0.788412 F\n0.669033 0.170245 0.500000 F\n0.669033 0.829755 0.500000 F\n0.330966 0.670245 0.000000 F\n0.330966 0.329755 0.000000 F\n0.819876 0.649263 0.595811 F\n0.125156 0.132861 0.594672 F\n",
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{
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"created_at": "2022-09-04T14:36:39.397533Z",
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"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.882162 0.000000 0.000000\n0.000000 6.298709 0.000000\n0.000000 0.000000 8.986213\nLi Mn Si O\n4 4 4 16\ndirect\n0.465512 0.250000 0.835863 Li\n0.034488 0.250000 0.335863 Li\n0.965511 0.750000 0.664137 Li\n0.534488 0.750000 0.164137 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.034352 0.750000 0.319852 Si\n0.465648 0.750000 0.819852 Si\n0.534351 0.250000 0.180148 Si\n0.965648 0.250000 0.680147 Si\n0.103916 0.750000 0.134724 O\n0.709609 0.750000 0.365972 O\n0.396084 0.750000 0.634724 O\n0.790391 0.750000 0.865972 O\n0.185979 0.534889 0.381992 O\n0.314021 0.534889 0.881992 O\n0.685978 0.465112 0.118008 O\n0.685978 0.034889 0.118008 O\n0.603916 0.250000 0.365276 O\n0.209609 0.250000 0.134027 O\n0.290391 0.250000 0.634027 O\n0.896083 0.250000 0.865275 O\n0.314021 0.965112 0.881992 O\n0.814021 0.034889 0.618008 O\n0.814021 0.465112 0.618008 O\n0.185979 0.965112 0.381992 O\n",
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{
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"structure_string": "Sr32 Ge8 P32\n1.0\n12.522425 -0.000000 -0.000000\n0.000000 12.522425 0.000000\n-0.000000 0.000000 12.522425\nSr Ge P\n32 8 32\ndirect\n0.645064 0.645064 0.645064 Sr\n0.903980 0.867339 0.644795 Sr\n0.903980 0.132660 0.355204 Sr\n0.867339 0.644795 0.903980 Sr\n0.132660 0.644795 0.096020 Sr\n0.644795 0.903980 0.867339 Sr\n0.355204 0.096020 0.867339 Sr\n0.596019 0.855204 0.367339 Sr\n0.596019 0.144795 0.632660 Sr\n0.403980 0.855204 0.632660 Sr\n0.144795 0.632660 0.596019 Sr\n0.632660 0.403980 0.855204 Sr\n0.632660 0.596019 0.144795 Sr\n0.855204 0.367339 0.596019 Sr\n0.855204 0.632660 0.403980 Sr\n0.367339 0.596019 0.855204 Sr\n0.367339 0.403980 0.144795 Sr\n0.854935 0.854935 0.145064 Sr\n0.145064 0.854935 0.854935 Sr\n0.354936 0.354936 0.645064 Sr\n0.645064 0.354936 0.354936 Sr\n0.354936 0.645064 0.354936 Sr\n0.144795 0.367339 0.403980 Sr\n0.403980 0.144795 0.367339 Sr\n0.145064 0.145064 0.145064 Sr\n0.096020 0.132660 0.644795 Sr\n0.132660 0.355204 0.903980 Sr\n0.867339 0.355204 0.096020 Sr\n0.644795 0.096020 0.132660 Sr\n0.355204 0.903980 0.132660 Sr\n0.096020 0.867339 0.355204 Sr\n0.854935 0.145064 0.854935 Sr\n0.000000 0.500000 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.250000 0.000000 0.500000 Ge\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.646729 0.107656 0.381584 P\n0.892343 0.618415 0.646729 P\n0.107656 0.618415 0.353270 P\n0.618415 0.646729 0.892343 P\n0.381584 0.353270 0.892343 P\n0.853270 0.881584 0.392343 P\n0.118415 0.392343 0.146730 P\n0.146730 0.881584 0.607656 P\n0.118415 0.607656 0.853270 P\n0.607656 0.146730 0.881584 P\n0.607656 0.853270 0.118415 P\n0.881584 0.392343 0.853270 P\n0.392343 0.853270 0.881584 P\n0.881584 0.607656 0.146730 P\n0.853270 0.118415 0.607656 P\n0.392343 0.146730 0.118415 P\n0.618415 0.353270 0.107656 P\n0.892343 0.381584 0.353270 P\n0.107656 0.381584 0.646729 P\n0.353270 0.107656 0.618415 P\n0.353270 0.892343 0.381584 P\n0.146730 0.118415 0.392343 P\n0.890566 0.890566 0.890566 P\n0.609434 0.390566 0.609434 P\n0.390566 0.609434 0.609434 P\n0.609434 0.609434 0.390566 P\n0.890566 0.109434 0.109434 P\n0.109434 0.109434 0.890566 P\n0.109434 0.890566 0.109434 P\n0.390566 0.390566 0.390566 P\n0.381584 0.646729 0.107656 P\n0.646729 0.892343 0.618415 P\n",
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{
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"created_at": "2022-09-04T14:37:28.732349Z",
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"structure_string": "Co1 P2 O7\n1.0\n4.388212 -0.055218 -0.068040\n-0.676924 4.938594 0.020827\n-0.676823 -0.988974 4.838623\nCo P O\n1 2 7\ndirect\n0.723598 0.444814 0.947293 Co\n0.132097 0.004632 0.797236 P\n0.315098 0.594873 0.387475 P\n0.543253 0.675273 0.196035 O\n0.005735 0.395092 0.243886 O\n0.223596 0.886778 0.505327 O\n0.441461 0.148223 0.997016 O\n0.996211 0.766825 0.919910 O\n0.903942 0.196073 0.716835 O\n0.450987 0.472198 0.625281 O\n",
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"volume": 104.49801645588416,
"volume_molar": 6.293017642381307,
"formula_full": "Co1 P2 O7",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 2.9551386399999995,
"spacegroup": 5
},
{
"id": "jvasp-52114",
"created_at": "2022-09-04T14:38:33.593771Z",
"updated_at": "2022-09-04T14:38:33.593805Z",
"structure_string": "Co1 P2 O7\n1.0\n4.388114 -0.055213 -0.068027\n-0.676903 4.938736 0.020720\n-0.676793 -0.989106 4.838734\nCo P O\n1 2 7\ndirect\n0.723597 0.444820 0.947286 Co\n0.132104 0.004637 0.797254 P\n0.315091 0.594855 0.387469 P\n0.543206 0.675271 0.196003 O\n0.005711 0.395088 0.243885 O\n0.223596 0.886743 0.505362 O\n0.441484 0.148222 0.997019 O\n0.996165 0.766877 0.919943 O\n0.903989 0.196105 0.716837 O\n0.451032 0.472164 0.625229 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.7004588171628323,
"density_atomic": 0.09569313375574284,
"volume": 104.50070561514941,
"volume_molar": 6.293179587337522,
"formula_full": "Co1 P2 O7",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 2.9551386399999995,
"spacegroup": 5
}
]
}