-
Notifications
You must be signed in to change notification settings - Fork 850
/
ieee_conversion_data.json
1 lines (1 loc) · 36.5 KB
/
ieee_conversion_data.json
1
[{"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[[[163.8674996904516, 0.028612719794454698, 0.005870113447605362], [0.028612719794454705, 127.72600841649161, 0.0020950966069826016], [0.005870113447605362, 0.0020950966069826016, 100.20604324466196]], [[0.02861271979445471, 115.59385193601464, 0.001896168360170774], [115.59385193601463, 0.013063608706612698, 0.0027078876467197775], [0.001896168360170774, 0.0027078876467197775, 0.007988559235240562]], [[0.005870113447605361, 0.0018961683601707749, 80.40866524506218], [0.0018961683601707749, 0.003148977788399218, 0.0064103106698436265], [80.40866524506218, 0.0064103106698436265, 0.0065880101484761065]]], [[[0.028612719794454705, 115.59385193601463, 0.001896168360170774], [115.59385193601463, 0.013063608706612698, 0.0027078876467197775], [0.001896168360170774, 0.0027078876467197775, 0.007988559235240559]], [[127.72600841649161, 0.013063608706612698, 0.00314897778839923], [0.013063608706612703, 163.86796862540487, 0.0026873812573014588], [0.00314897778839923, 0.0026873812573014657, 100.20618731165959]], [[0.0020950966069826138, 0.0027078876467197784, 0.006410310669843625], [0.0027078876467197784, 0.0026873812573014622, 80.40878082289777], [0.006410310669843626, 80.40878082289777, 0.0042807043762498834]]], [[[0.005870113447605361, 0.0018961683601707749, 80.40866524506218], [0.0018961683601707749, 0.003148977788399218, 0.006410310669843627], [80.40866524506218, 0.0064103106698436265, 0.006588010148476101]], [[0.0020950966069826016, 0.0027078876467197784, 0.006410310669843625], [0.0027078876467197784, 0.0026873812573014588, 80.40878082289777], [0.006410310669843626, 80.40878082289777, 0.004280704376249874]], [[100.20604324466196, 0.007988559235240581, 0.0065880101484761065], [0.007988559235240573, 100.2061873116596, 0.00428070437624988], [0.006588010148476103, 0.004280704376249872, 215.84375536324137]]]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 89.99543236149998, "matrix": [[3.1549050923089594, 0.0, 4.35833567747476e-05], [0.00025150954539478627, 3.154907372120561, 5.173945226440396e-05], [0.0, 0.0, 14.0079799009]], "alpha": 89.9990603679, "a": 3.15490509261, "beta": 89.9992084889, "c": 14.0079799009, "volume": 139.42749408854792, "b": 3.15490738257}, "sites": [{"xyz": [0.7887796844907639, 0.7887110684932797, 7.847056035138677], "species": [{"occu": 1.0, "element": "Ti"}], "label": "Ti", "abc": [0.249997, 0.249995, 0.560183]}, {"xyz": [0.7887702192724678, 0.7887047586785354, 2.0440822651978126], "species": [{"occu": 1.0, "element": "Ti"}], "label": "Ti", "abc": [0.249994, 0.249993, 0.145921]}, {"xyz": [2.3663737619554785, 2.366189993812537, 6.160977164483597], "species": [{"occu": 1.0, "element": "Ti"}], "label": "Ti", "abc": [0.750002, 0.750003, 0.439814]}, {"xyz": [2.366395847548673, 2.3662057683493978, 11.964048990613321], "species": [{"occu": 1.0, "element": "Ti"}], "label": "Ti", "abc": [0.750009, 0.750008, 0.854083]}, {"xyz": [0.7888080801456521, 0.7887299979375123, 13.37796681991272], "species": [{"occu": 1.0, "element": "Cu"}], "label": "Cu", "abc": [0.250006, 0.250001, 0.955023]}, {"xyz": [0.7888017715930151, 0.788745772474373, 10.580419146095611], "species": [{"occu": 1.0, "element": "Cu"}], "label": "Cu", "abc": [0.250004, 0.250006, 0.755312]}, {"xyz": [0.7887765305917097, 0.7887236881227682, 4.715922327953379], "species": [{"occu": 1.0, "element": "Cu"}], "label": "Cu", "abc": [0.249996, 0.249999, 0.336658]}, {"xyz": [2.366354830764358, 2.3661679094609323, 3.4275860378174032], "species": [{"occu": 1.0, "element": "Cu"}], "label": "Cu", "abc": [0.749996, 0.749996, 0.244683]}, {"xyz": [2.3663516761107757, 2.3661710643683045, 0.6301924516158289], "species": [{"occu": 1.0, "element": "Cu"}], "label": "Cu", "abc": [0.749995, 0.749997, 0.044983]}, {"xyz": [2.366373761703969, 2.366186838905165, 9.292152895720234], "species": [{"occu": 1.0, "element": "Cu"}], "label": "Cu", "abc": [0.750002, 0.750002, 0.663342]}], "@class": "Structure"}, "xtal": "tetragonal", "original_tensor": [[[[163.86437177605916, 0.04208142383283872, 0.1317041216666671], [0.04208142383283872, 127.72601705771687, 0.11981650666666702], [0.1317041216666671, 0.11981650666666702, 100.20429993468807]], [[0.04208142383283872, 115.59386058333332, 0.0], [115.59386058333332, 0.06753383147219806, -0.053241664999999994], [0.0, -0.053241664999999994, -0.18468950464955253]], [[0.1317041216666671, 0.0, 80.44137916000001], [0.0, 0.14644340333333392, 0.0], [80.44137916000001, 0.0, 0.11986894833333331]]], [[[0.04208142383283872, 115.59386058333332, 0.0], [115.59386058333332, 0.06753383147219806, -0.053241664999999994], [0.0, -0.053241664999999994, -0.18468950464955253]], [[127.72601705771687, 0.06753383147219806, 0.14644340333333392], [0.06753383147219806, 163.8711006815841, 0.1155486800000001], [0.14644340333333392, 0.1155486800000001, 100.2079149181163]], [[0.11981650666666702, -0.053241664999999994, 0.0], [-0.053241664999999994, 0.1155486800000001, 80.37607141333334], [0.0, 80.37607141333334, 0.13362575999999998]]], [[[0.1317041216666671, 0.0, 80.44137916000001], [0.0, 0.14644340333333392, 0.0], [80.44137916000001, 0.0, 0.11986894833333331]], [[0.11981650666666702, -0.053241664999999994, 0.0], [-0.053241664999999994, 0.1155486800000001, 80.37607141333334], [0.0, 80.37607141333334, 0.13362575999999998]], [[100.20429993468807, -0.18468950464955253, 0.11986894833333331], [-0.18468950464955253, 100.2079149181163, 0.13362575999999998], [0.11986894833333331, 0.13362575999999998, 215.84377027216772]]]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[[[318.8995804456608, 3.6333494099258824e-14, 8.850087975699117e-14], [3.6333494099258824e-14, 81.75204284724668, 9.705534009207403e-15], [8.850087975699117e-14, 9.705534009207403e-15, 76.7513561076971]], [[3.6333494099258824e-14, 96.35968269000001, 1.0636212292894982e-14], [96.35968269000001, 3.180028286719284e-14, 3.8683556553528566e-14], [1.0636212292894982e-14, 3.8683556553528566e-14, 1.2071197277147316e-14]], [[8.850087975699117e-14, 1.063621229289498e-14, 77.34284607666667], [1.063621229289498e-14, 3.2506317659064804e-14, 1.3565057262070037e-14], [77.34284607666667, 1.3565057262070037e-14, 7.799452354551079e-14]]], [[[3.6333494099258824e-14, 96.35968269000001, 1.0636212292894982e-14], [96.35968269000001, 3.180028286719284e-14, 3.8683556553528566e-14], [1.0636212292894982e-14, 3.8683556553528566e-14, 1.2071197277147316e-14]], [[81.75204284724668, 3.180028286719284e-14, 3.2506317659064804e-14], [3.180028286719284e-14, 244.86662277619737, 4.002363607348289e-14], [3.2506317659064804e-14, 4.002363607348289e-14, 120.38625590503581]], [[9.705534009207401e-15, 3.8683556553528566e-14, 1.3565057262070038e-14], [3.8683556553528566e-14, 4.002363607348289e-14, 144.19135091], [1.356505726207004e-14, 144.19135091, 4.055635160092131e-14]]], [[[8.850087975699117e-14, 1.0636212292894979e-14, 77.34284607666667], [1.0636212292894979e-14, 3.2506317659064804e-14, 1.3565057262070038e-14], [77.34284607666667, 1.3565057262070038e-14, 7.799452354551079e-14]], [[9.705534009207401e-15, 3.8683556553528566e-14, 1.3565057262070038e-14], [3.8683556553528566e-14, 4.002363607348289e-14, 144.19135091], [1.356505726207004e-14, 144.19135091, 4.055635160092131e-14]], [[76.7513561076971, 1.2071197277147318e-14, 7.799452354551079e-14], [1.2071197277147318e-14, 120.38625590503581, 4.055635160092132e-14], [7.799452354551079e-14, 4.055635160092132e-14, 253.56652756195814]]]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 90.0, "matrix": [[3.78948729, 0.0, 2.320391740054039e-16], [8.446187746766661e-16, 5.25220371, 3.2160472309606767e-16], [0.0, 0.0, 6.90542366]], "alpha": 90.0, "a": 3.78948729, "beta": 90.0, "c": 6.90542366, "volume": 137.43974647284318, "b": 5.25220371}, "sites": [{"xyz": [0.9473718225000003, 1.96505424385569, 4.6636676392885805], "species": [{"occu": 1.0, "element": "Hf"}], "label": "Hf", "abc": [0.25, 0.374139, 0.675363]}, {"xyz": [2.8421154675, 3.2871494661443097, 2.2417560207114207], "species": [{"occu": 1.0, "element": "Hf"}], "label": "Hf", "abc": [0.75, 0.625861, 0.324637]}, {"xyz": [2.8421154675000007, 4.59115609885569, 5.694467850711421], "species": [{"occu": 1.0, "element": "Hf"}], "label": "Hf", "abc": [0.75, 0.874139, 0.824637]}, {"xyz": [0.9473718225000001, 0.66104761114431, 1.2109558092885802], "species": [{"occu": 1.0, "element": "Hf"}], "label": "Hf", "abc": [0.25, 0.125861, 0.175363]}, {"xyz": [0.9473718225000007, 4.51585000206171, 3.75191693176414], "species": [{"occu": 1.0, "element": "Si"}], "label": "Si", "abc": [0.25, 0.859801, 0.543329]}, {"xyz": [2.8421154674999998, 0.7363537079382899, 3.15350672823586], "species": [{"occu": 1.0, "element": "Si"}], "label": "Si", "abc": [0.75, 0.140199, 0.456671]}, {"xyz": [2.8421154675, 1.88974814706171, 6.606218558235861], "species": [{"occu": 1.0, "element": "Si"}], "label": "Si", "abc": [0.75, 0.359801, 0.956671]}, {"xyz": [0.9473718225000005, 3.3624555629382895, 0.2992051017641403], "species": [{"occu": 1.0, "element": "Si"}], "label": "Si", "abc": [0.25, 0.640199, 0.043329]}], "@class": "Structure"}, "xtal": "orthorhombic", "original_tensor": [[[[253.5665275619582, 0.0, 0.0], [0.0, 76.75135610769709, 0.0], [0.0, 0.0, 120.38625590503582]], [[0.0, 77.34284607666667, 0.0], [77.34284607666667, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 0.0, 144.19135091000004], [0.0, 0.0, 0.0], [144.19135091000004, 0.0, 0.0]]], [[[0.0, 77.34284607666667, 0.0], [77.34284607666667, 0.0, 0.0], [0.0, 0.0, 0.0]], [[76.75135610769709, 0.0, 0.0], [0.0, 318.8995804456608, 0.0], [0.0, 0.0, 81.75204284724668]], [[0.0, 0.0, 0.0], [0.0, 0.0, 96.35968269000001], [0.0, 96.35968269000001, 0.0]]], [[[0.0, 0.0, 144.19135091000004], [0.0, 0.0, 0.0], [144.19135091000004, 0.0, 0.0]], [[0.0, 0.0, 0.0], [0.0, 0.0, 96.35968269000001], [0.0, 96.35968269000001, 0.0]], [[120.38625590503582, 0.0, 0.0], [0.0, 81.75204284724668, 0.0], [0.0, 0.0, 244.8666227761974]]]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[[[418.2415278099623, 1.687538997430238e-14, 1.2079226507921703e-13], [1.509903313490213e-14, 166.4874481305167, -1.8334425007088697], [1.4566126083082054e-13, -1.8334425007088608, 157.74671527724013]], [[1.0658141036401503e-14, 125.87709587818682, -1.833442479114316], [125.8770958781868, -8.215650382226158e-15, 5.240252676230739e-14], [-1.8334424791143125, 3.8191672047105385e-14, 0.0]], [[1.8118839761882555e-13, -1.8334424791143036, 121.93083567608039], [-1.8334424791143125, 7.72715225139109e-14, -3.552713678800501e-15], [121.93083567608039, 0.0, 5.684341886080802e-14]]], [[[-1.2434497875801753e-14, 125.87709587818684, -1.8334424791143125], [125.87709587818684, 5.995204332975845e-15, 6.128431095930864e-14], [-1.8334424791143125, 4.707345624410664e-14, -3.552713678800501e-15]], [[166.48744813051664, 1.554312234475219e-14, 4.884981308350689e-14], [9.769962616701378e-15, 418.2417519638484, 1.833442681089944], [4.884981308350689e-14, 1.8334426810899496, 157.74675754500885]], [[-1.8334425007088555, 3.6415315207705135e-14, -3.552713678800501e-15], [4.618527782440651e-14, 1.8334426810899966, 121.93086834620411], [0.0, 121.9308683462041, -2.135552961135545e-07]]], [[[1.6697754290362354e-13, -1.8334424791143071, 121.93083567608042], [-1.833442479114316, 7.72715225139109e-14, -7.105427357601002e-15], [121.93083567608038, -3.552713678800501e-15, 1.4210854715202004e-13]], [[-1.8334425007088697, 5.1514348342607263e-14, -3.552713678800501e-15], [6.661338147750939e-14, 1.8334426810899895, 121.93086834620408], [0.0, 121.93086834620408, -2.1355526769184507e-07]], [[157.74671527724013, 0.0, 9.947598300641403e-14], [-3.552713678800501e-15, 157.74675754500893, -2.135552819026998e-07], [1.2789769243681803e-13, -2.135552961135545e-07, 432.5092208055901]]]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 43.729617571, "matrix": [[4.790133006499036, 0.0, 5.007403803704057], [2.0093914123793173, 4.348301363068318, 5.007403548301695], [0.0, 0.0, 6.92960800286]], "alpha": 43.729617571, "a": 6.92960800286, "beta": 43.72961338450001, "c": 6.92960800286, "volume": 144.33640235272065, "b": 6.92960813378}, "sites": [{"xyz": [0.0, 0.0, 0.0], "species": [{"occu": 1.0, "element": "Ta"}], "label": "Ta", "abc": [0.0, 0.0, 0.0]}, {"xyz": [1.4857232836225958, 0.9501212410358797, 3.7024225326995865], "species": [{"occu": 1.0, "element": "Ta"}], "label": "Ta", "abc": [0.218504, 0.218504, 0.218504]}, {"xyz": [5.3138011352557575, 3.398180122032438, 13.241992822166166], "species": [{"occu": 1.0, "element": "Ta"}], "label": "Ta", "abc": [0.781496, 0.781496, 0.781496]}, {"xyz": [3.3997622094391766, 2.174150681534159, 5.007403676002876], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.5, 0.5, 0.0]}, {"xyz": [1.0046957061896586, 2.174150681534159, 5.968505775580848], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.0, 0.5, 0.5]}, {"xyz": [2.395066503249518, 0.0, 5.968505903282029], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.5, 0.0, 0.5]}, {"xyz": [3.9059962397913117, 1.05102357416588, 9.733742918521001], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.714032, 0.241709, 0.714032]}, {"xyz": [4.8550780198605485, 3.104826318874397, 8.82584154393066], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.714032, 0.714032, 0.241709]}, {"xyz": [2.5925880278319045, 3.104826318874397, 9.73374279788859], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.241709, 0.714032, 0.714032]}, {"xyz": [4.206936391046449, 1.2434750441939206, 7.210672556977161], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.758291, 0.285968, 0.285968]}, {"xyz": [2.893528179087041, 3.297277788902438, 7.210672436344751], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.285968, 0.758291, 0.285968]}, {"xyz": [1.944446399017805, 1.2434750441939206, 8.118573810935093], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.285968, 0.285968, 0.758291]}], "@class": "Structure"}, "xtal": "rhombohedral", "original_tensor": [[[[426.2165832586702, 0.20494150833333347, -0.27117210499999983], [0.20494150833333347, 168.97707377331045, 9.491102099922962], [-0.27117210499999983, 9.491102099922962, 144.1184052682207]], [[0.20494150833333347, 127.37359837000002, 9.464106025], [127.37359837000002, 0.167553408333333, 0.0], [9.464106025, 0.0, 0.1963633366666666]], [[-0.27117210499999983, 9.464106025, 109.53088054333335], [9.464106025, -0.2391991399999999, 0.0], [109.53088054333335, 0.0, -0.26280838666666534]]], [[[0.20494150833333347, 127.37359837000002, 9.464106025], [127.37359837000002, 0.167553408333333, 0.0], [9.464106025, 0.0, 0.1963633366666666]], [[168.97707377331045, 0.167553408333333, -0.2391991399999999], [0.167553408333333, 428.9230411670945, -9.4665364041192], [-0.2391991399999999, -9.4665364041192, 145.5087160541475]], [[9.491102099922962, 0.0, 0.0], [0.0, -9.4665364041192, 109.45759490333336], [0.0, 109.45759490333336, -0.07409261166666622]]], [[[-0.27117210499999983, 9.464106025, 109.53088054333335], [9.464106025, -0.2391991399999999, 0.0], [109.53088054333335, 0.0, -0.26280838666666534]], [[9.491102099922962, 0.0, 0.0], [0.0, -9.4665364041192, 109.45759490333336], [0.0, 109.45759490333336, -0.07409261166666622]], [[144.1184052682207, 0.1963633366666666, -0.26280838666666534], [0.1963633366666666, 145.5087160541475, -0.07409261166666622], [-0.26280838666666534, -0.07409261166666622, 460.6063284631036]]]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[[[418.2415278099623, 1.687538997430238e-14, 1.2079226507921703e-13], [1.509903313490213e-14, 166.4874481305167, -1.8334425007088697], [1.4566126083082054e-13, -1.8334425007088608, 157.74671527724013]], [[1.0658141036401503e-14, 125.87709587818682, -1.833442479114316], [125.8770958781868, -8.215650382226158e-15, 5.240252676230739e-14], [-1.8334424791143125, 3.8191672047105385e-14, 0.0]], [[1.8118839761882555e-13, -1.8334424791143036, 121.93083567608039], [-1.8334424791143125, 7.72715225139109e-14, -3.552713678800501e-15], [121.93083567608039, 0.0, 5.684341886080802e-14]]], [[[-1.2434497875801753e-14, 125.87709587818684, -1.8334424791143125], [125.87709587818684, 5.995204332975845e-15, 6.128431095930864e-14], [-1.8334424791143125, 4.707345624410664e-14, -3.552713678800501e-15]], [[166.48744813051664, 1.554312234475219e-14, 4.884981308350689e-14], [9.769962616701378e-15, 418.2417519638484, 1.833442681089944], [4.884981308350689e-14, 1.8334426810899496, 157.74675754500885]], [[-1.8334425007088555, 3.6415315207705135e-14, -3.552713678800501e-15], [4.618527782440651e-14, 1.8334426810899966, 121.93086834620411], [0.0, 121.9308683462041, -2.135552961135545e-07]]], [[[1.6697754290362354e-13, -1.8334424791143071, 121.93083567608042], [-1.833442479114316, 7.72715225139109e-14, -7.105427357601002e-15], [121.93083567608038, -3.552713678800501e-15, 1.4210854715202004e-13]], [[-1.8334425007088697, 5.1514348342607263e-14, -3.552713678800501e-15], [6.661338147750939e-14, 1.8334426810899895, 121.93086834620408], [0.0, 121.93086834620408, -2.1355526769184507e-07]], [[157.74671527724013, 0.0, 9.947598300641403e-14], [-3.552713678800501e-15, 157.74675754500893, -2.135552819026998e-07], [1.2789769243681803e-13, -2.135552961135545e-07, 432.5092208055901]]]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 43.729617571, "matrix": [[4.790133006499036, 0.0, 5.007403803704057], [2.0093914123793173, 4.348301363068318, 5.007403548301695], [0.0, 0.0, 6.92960800286]], "alpha": 43.729617571, "a": 6.92960800286, "beta": 43.72961338450001, "c": 6.92960800286, "volume": 144.33640235272065, "b": 6.92960813378}, "sites": [{"xyz": [0.0, 0.0, 0.0], "species": [{"occu": 1.0, "element": "Ta"}], "label": "Ta", "abc": [0.0, 0.0, 0.0]}, {"xyz": [1.4857232836225958, 0.9501212410358797, 3.7024225326995865], "species": [{"occu": 1.0, "element": "Ta"}], "label": "Ta", "abc": [0.218504, 0.218504, 0.218504]}, {"xyz": [5.3138011352557575, 3.398180122032438, 13.241992822166166], "species": [{"occu": 1.0, "element": "Ta"}], "label": "Ta", "abc": [0.781496, 0.781496, 0.781496]}, {"xyz": [3.3997622094391766, 2.174150681534159, 5.007403676002876], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.5, 0.5, 0.0]}, {"xyz": [1.0046957061896586, 2.174150681534159, 5.968505775580848], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.0, 0.5, 0.5]}, {"xyz": [2.395066503249518, 0.0, 5.968505903282029], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.5, 0.0, 0.5]}, {"xyz": [3.9059962397913117, 1.05102357416588, 9.733742918521001], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.714032, 0.241709, 0.714032]}, {"xyz": [4.8550780198605485, 3.104826318874397, 8.82584154393066], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.714032, 0.714032, 0.241709]}, {"xyz": [2.5925880278319045, 3.104826318874397, 9.73374279788859], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.241709, 0.714032, 0.714032]}, {"xyz": [4.206936391046449, 1.2434750441939206, 7.210672556977161], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.758291, 0.285968, 0.285968]}, {"xyz": [2.893528179087041, 3.297277788902438, 7.210672436344751], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.285968, 0.758291, 0.285968]}, {"xyz": [1.944446399017805, 1.2434750441939206, 8.118573810935093], "species": [{"occu": 1.0, "element": "Co"}], "label": "Co", "abc": [0.285968, 0.285968, 0.758291]}], "@class": "Structure"}, "xtal": "trigonal", "original_tensor": [[[[426.2165832586702, 0.20494150833333347, -0.27117210499999983], [0.20494150833333347, 168.97707377331045, 9.491102099922962], [-0.27117210499999983, 9.491102099922962, 144.1184052682207]], [[0.20494150833333347, 127.37359837000002, 9.464106025], [127.37359837000002, 0.167553408333333, 0.0], [9.464106025, 0.0, 0.1963633366666666]], [[-0.27117210499999983, 9.464106025, 109.53088054333335], [9.464106025, -0.2391991399999999, 0.0], [109.53088054333335, 0.0, -0.26280838666666534]]], [[[0.20494150833333347, 127.37359837000002, 9.464106025], [127.37359837000002, 0.167553408333333, 0.0], [9.464106025, 0.0, 0.1963633366666666]], [[168.97707377331045, 0.167553408333333, -0.2391991399999999], [0.167553408333333, 428.9230411670945, -9.4665364041192], [-0.2391991399999999, -9.4665364041192, 145.5087160541475]], [[9.491102099922962, 0.0, 0.0], [0.0, -9.4665364041192, 109.45759490333336], [0.0, 109.45759490333336, -0.07409261166666622]]], [[[-0.27117210499999983, 9.464106025, 109.53088054333335], [9.464106025, -0.2391991399999999, 0.0], [109.53088054333335, 0.0, -0.26280838666666534]], [[9.491102099922962, 0.0, 0.0], [0.0, -9.4665364041192, 109.45759490333336], [0.0, 109.45759490333336, -0.07409261166666622]], [[144.1184052682207, 0.1963633366666666, -0.26280838666666534], [0.1963633366666666, 145.5087160541475, -0.07409261166666622], [-0.26280838666666534, -0.07409261166666622, 460.6063284631036]]]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[[[65.99557925572184, 4.456412495572236e-15, 12.753347272837832], [4.456412495572236e-15, 8.736091917372802, -1.1158924256830563e-15], [12.753347272837829, -1.1158924256830563e-15, 7.522614265258403]], [[4.4564124955722355e-15, 27.203801526589565, -5.680876955379346e-15], [27.203801526589565, 1.150755163888321e-15, 12.831693954571174], [-5.680876955379346e-15, 12.831693954571174, -4.400543854786718e-15]], [[12.753347272837829, -5.680876955379345e-15, 20.905114265258405], [-5.680876955379345e-15, 8.259026128950186, -2.470834722943863e-15], [20.905114265258405, -2.4708347229438635e-15, 10.037375467624294]]], [[[4.456412495572235e-15, 27.203801526589565, -5.680876955379347e-15], [27.203801526589565, 1.1507551638883203e-15, 12.831693954571174], [-5.680876955379346e-15, 12.831693954571174, -4.400543854786716e-15]], [[8.736091917372802, 1.1507551638883207e-15, 8.259026128950186], [1.1507551638883203e-15, 107.254, -4.785283175108588e-14], [8.259026128950186, -4.785283175108588e-14, 57.0114080826272]], [[-1.1158924256830563e-15, 12.831693954571174, -2.4708347229438643e-15], [12.831693954571174, -4.785283175108588e-14, 96.07219847341044], [-2.4708347229438643e-15, 96.07219847341044, -5.751174773940024e-14]]], [[[12.753347272837829, -5.680876955379348e-15, 20.90511426525841], [-5.680876955379348e-15, 8.259026128950186, -2.4708347229438647e-15], [20.905114265258398, -2.4708347229438643e-15, 10.0373754676243]], [[-1.1158924256830563e-15, 12.831693954571174, -2.4708347229438643e-15], [12.831693954571174, -4.785283175108588e-14, 96.07219847341044], [-2.4708347229438647e-15, 96.07219847341044, -5.751174773940025e-14]], [[7.522614265258401, -4.4005438547867184e-15, 10.037375467624301], [-4.4005438547867184e-15, 57.0114080826272, -5.751174773940024e-14], [10.037375467624296, -5.751174773940024e-14, 158.7761922137613]]]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 90.0, "matrix": [[5.3740849557425205, 0.0, -1.216417860402888], [7.707015039229026e-16, 4.79255425, 2.934593111001272e-16], [0.0, 0.0, 8.15092744656]], "alpha": 90.0, "a": 5.51003280595, "beta": 102.753920769, "c": 8.15092744656, "volume": 209.93197554698753, "b": 4.79255425}, "sites": [{"xyz": [4.677238107701299, 0.54556041304875, 4.05526969811115], "species": [{"occu": 1.0, "element": "Te"}], "label": "Te", "abc": [0.870332, 0.113835, 0.627408]}, {"xyz": [0.6968468480412217, 2.94183753804875, 2.879239888045962], "species": [{"occu": 1.0, "element": "Te"}], "label": "Te", "abc": [0.129668, 0.613835, 0.372592]}, {"xyz": [3.995959983776865, 2.4385762088105003, 7.16410589679582], "species": [{"occu": 1.0, "element": "Te"}], "label": "Te", "abc": [0.743561, 0.508826, 0.989898]}, {"xyz": [1.378124971965656, 0.0422990838105, -0.22959631063870703], "species": [{"occu": 1.0, "element": "Te"}], "label": "Te", "abc": [0.256439, 0.008826, 0.010102]}, {"xyz": [0.6483349831457342, 4.58617248633225, 3.8317422723514114], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.120641, 0.956937, 0.488103]}, {"xyz": [4.7257499725967875, 2.18989536133225, 3.1027673138057024], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.879359, 0.456937, 0.511897]}, {"xyz": [1.759077732223377, 3.9703005098817505, 1.4092866668455515], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.327326, 0.828431, 0.221748]}, {"xyz": [3.615007223519145, 1.57402338488175, 5.525222919311562], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.672674, 0.328431, 0.778252]}, {"xyz": [0.9412871022531698, 0.958165786094, 6.2420106973079195], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.175153, 0.199928, 0.791943]}, {"xyz": [4.432797853489352, 3.354442911094, 0.6924988888491934], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.824847, 0.699928, 0.208057]}, {"xyz": [0.18329391558551036, 1.3138404072035001, 0.7559250190596503], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.034107, 0.274142, 0.097831]}, {"xyz": [5.190791040157011, 3.7101175322035003, 6.178584567097463], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.965893, 0.774142, 0.902169]}, {"xyz": [2.8484369972621195, 1.2766885266575, 0.11398868997797434], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.530032, 0.26639, 0.093085]}, {"xyz": [2.5256479584804015, 3.6729656516575004, 6.820520896179139], "species": [{"occu": 1.0, "element": "O"}], "label": "O", "abc": [0.469968, 0.76639, 0.906915]}], "@class": "Structure"}, "xtal": "monoclinic", "original_tensor": [[[[139.649, 0.0005, -31.671999999999997], [0.0005, 51.102000000000004, 0.0], [-31.671999999999997, 0.0, 12.3135]], [[0.0005, 87.19, 0.0], [87.19, 0.0, -26.4095], [0.0, -26.4095, 0.0]], [[-31.671999999999997, 0.0, 25.696], [0.0, -17.8485, 0.0], [25.696, 0.0, -8.8745]]], [[[0.0005, 87.19, 0.0], [87.19, 0.0, -26.4095], [0.0, -26.4095, 0.0]], [[51.102000000000004, 0.0, -17.8485], [0.0, 107.254, 0.0], [-17.8485, 0.0, 14.6455]], [[0.0, -26.4095, 0.0], [-26.4095, 0.0, 36.086], [0.0, 36.086, 0.0]]], [[[-31.671999999999997, 0.0, 25.696], [0.0, -17.8485, 0.0], [25.696, 0.0, -8.8745]], [[0.0, -26.4095, 0.0], [-26.4095, 0.0, 36.086], [0.0, 36.086, 0.0]], [[12.3135, 0.0, -8.8745], [0.0, 14.6455, 0.0], [-8.8745, 0.0, 75.541]]]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[1.0001318869413267, -6.698491505711082e-05, 0.0], [-6.698491505711082e-05, 0.9998681523236254, 0.0], [0.0, 0.0, 1.0]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 120.00183256503283, "matrix": [[5.37514974, 8.996e-05, 0.0], [-2.68749688, 4.65435744, 0.0], [0.0, 0.0, 4.86527227]], "alpha": 90.0, "a": 5.375149740752798, "beta": 90.0, "c": 4.86527227, "volume": 121.71991659096342, "b": 5.374540227711863}, "sites": [{"xyz": [-2.1248958940433588e-05, 3.1025842051892654, 0.0], "species": [{"occu": 1, "element": "Rb"}], "properties": {"coordination_no": 9, "forces": [-0.00073993, -0.00022615, 0.0]}, "label": "Rb", "abc": [0.33328203, 0.66659131, 0.0]}, {"xyz": [2.6875577570584683, 1.5514583063970349, 2.432636135], "species": [{"occu": 1, "element": "Sr"}], "properties": {"coordination_no": 6, "forces": [0.00011398, -0.00038297, 0.0]}, "label": "Sr", "abc": [0.66665283, 0.3333217, 0.5]}, {"xyz": [-9.094461521499999e-05, 0.0001741662164332, 2.432636135], "species": [{"occu": 1, "element": "C"}], "properties": {"coordination_no": 3, "forces": [0.01225997, 0.00157455, 0.0]}, "label": "C", "abc": [1.79e-06, 3.742e-05, 0.5]}, {"xyz": [0.00017360151987784266, 1.3030516704299069, 2.432636135], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 3, "forces": [-0.00124125, -0.02512672, 0.0]}, "label": "O", "abc": [0.14000879, 0.27996111, 0.5]}, {"xyz": [-1.5591744506995733, 4.002870899710153, 2.432636135], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 3, "forces": [-0.02752036, 0.01569083, 0.0]}, "label": "O", "abc": [0.13992855, 0.86002383, 0.5]}, {"xyz": [1.5592546376121832, 4.003334819044059, 2.432636135], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 3, "forces": [0.01808989, 0.01045384, 0.0]}, "label": "O", "abc": [0.72012947, 0.86011229, 0.5]}, {"xyz": [2.687723771182552, 1.5516149298168824, 0.0], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [-0.00096231, -0.00198338, 0.0]}, "label": "F", "abc": [0.66670054, 0.33335535, 0.0]}], "@class": "Structure"}, "xtal": "orthorhombic", "original_tensor": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[0.9999999999999999, 0.0, 1.0842021724855044e-19], [0.0, 1.0, 0.0], [1.0842021724855044e-19, 0.0, 0.9999999999999997]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 90.0, "matrix": [[4.76317333, 0.0, 0.00125227], [0.0, 4.76624695, 0.0], [0.00530366, 0.0, 9.23102569]], "alpha": 90.0, "a": 4.763173494615059, "beta": 89.95201743192072, "c": 9.231027213601385, "volume": 209.5669631208734, "b": 4.76624695}, "sites": [{"xyz": [4.58595832360228, 4.586765103540893, 0.0007091421973763], "species": [{"occu": 1, "element": "Fe"}], "properties": {"coordination_no": 5, "forces": [0.0160166, -0.05857721, -0.00093416]}, "label": "Fe", "abc": [0.96279482, 0.96234315, -5.379e-05]}, {"xyz": [0.1397463055882175, 0.1268539008865975, 3.0709181771837666], "species": [{"occu": 1, "element": "Fe"}], "properties": {"coordination_no": 5, "forces": [0.03312726, -0.02320967, -0.00382809]}, "label": "Fe", "abc": [0.02896849, 0.02661505, 0.33266963]}, {"xyz": [0.2291484843674373, 0.0314553710336895, 6.161712098888094], "species": [{"occu": 1, "element": "Fe"}], "properties": {"coordination_no": 5, "forces": [0.01644452, 0.06652136, -0.02705907]}, "label": "Fe", "abc": [0.04736513, 0.00659961, 0.66749384]}, {"xyz": [2.2480279645130024, 2.5099773758865975, 7.699241006491462], "species": [{"occu": 1, "element": "Fe"}], "properties": {"coordination_no": 5, "forces": [-0.03312726, -0.02320967, 0.00382809]}, "label": "Fe", "abc": [0.47103151, 0.52661505, 0.83399737]}, {"xyz": [2.5596856111952806, 2.2036416285408924, 1.5396673904521636], "species": [{"occu": 1, "element": "Fe"}], "properties": {"coordination_no": 5, "forces": [-0.0160166, -0.05857721, 0.00093416]}, "label": "Fe", "abc": [0.53720518, 0.46234315, 0.16671979]}, {"xyz": [2.1586257857337827, 2.4145788460336894, 4.608447084787135], "species": [{"occu": 1, "element": "Fe"}], "properties": {"coordination_no": 5, "forces": [-0.01644452, 0.06652136, 0.02705907]}, "label": "Fe", "abc": [0.45263487, 0.50659961, 0.49917316]}, {"xyz": [0.9302834550330006, 3.9222041455794057, 4.585744080862058], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 5, "forces": [-0.0490969, -0.04431778, -0.02494764]}, "label": "O", "abc": [0.19475438, 0.82291249, 0.49674872]}, {"xyz": [0.8705959271561601, 3.8691703540791034, 7.728893822860574], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 5, "forces": [-0.02558366, 0.04798434, 0.02225364]}, "label": "O", "abc": [0.1818442, 0.81178554, 0.8372489]}, {"xyz": [1.4574908150682193, 1.5390806705794056, 6.18441510281317], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 5, "forces": [0.0490969, -0.04431778, 0.02494764]}, "label": "O", "abc": [0.30524562, 0.32291249, 0.66991828]}, {"xyz": [1.51717834294506, 1.4860468790791033, 3.0412653608146547], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 5, "forces": [0.02558366, 0.04798434, -0.02225364]}, "label": "O", "abc": [0.3181558, 0.31178554, 0.3294181]}, {"xyz": [3.2360536253634202, 3.210351913430385, 0.006672510148736199], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 5, "forces": [0.04667143, 0.02192592, -0.0371483]}, "label": "O", "abc": [0.67938957, 0.67355971, 0.00063067]}, {"xyz": [3.9095903147377995, 0.8272284384303845, 1.5337132535264937], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 5, "forces": [-0.04667143, 0.02192592, 0.0371483]}, "label": "O", "abc": [0.82061043, 0.17355971, 0.16603633]}, {"xyz": [0.9541033706903905, 3.7627472090560286, 1.5356640963094974], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [0.05704588, -0.0277587, 0.00228368]}, "label": "F", "abc": [0.20012314, 0.78945704, 0.16633184]}, {"xyz": [1.4283672394108295, 1.379623734056028, 0.0034693973657325995], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [-0.05704588, -0.0277587, -0.00228368]}, "label": "F", "abc": [0.29987686, 0.28945704, 0.00033516]}, {"xyz": [3.303649445172071, 3.3917497435009225, 6.136639290544644], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [0.02331473, 0.00972802, 0.00038813]}, "label": "F", "abc": [0.6928415, 0.71161855, 0.66469013]}, {"xyz": [3.3682425131124782, 3.313065250139927, 3.0903137597387786], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [0.00046232, 0.00770372, 0.0345975]}, "label": "F", "abc": [0.70676989, 0.69510986, 0.33467881]}, {"xyz": [3.7827050869887415, 0.929941775139927, 7.68109769393645], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [-0.00046232, 0.00770372, -0.0345975]}, "label": "F", "abc": [0.79323011, 0.19510986, 0.83198819]}, {"xyz": [3.847298154929149, 1.0086262685009224, 4.634772163130585], "species": [{"occu": 1, "element": "F"}], "properties": {"coordination_no": 6, "forces": [-0.02331473, 0.00972802, -0.00038813]}, "label": "F", "abc": [0.8071585, 0.21161855, 0.50197687]}], "@class": "Structure"}, "xtal": "monoclinic", "original_tensor": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]}, {"ieee_tensor": {"@module": "numpy", "dtype": "float64", "@class": "array", "data": [[0.9999299769343692, -2.2563435845033588e-05, 4.623468181498756e-05], [-2.2563435844998537e-05, 1.0000700347994698, -6.026380650907432e-05], [4.623468181498756e-05, -6.026380650907433e-05, 1.0000000060914145]]}, "structure": {"@module": "pymatgen.core.structure", "lattice": {"gamma": 120.00270699558469, "matrix": [[4.99548947, -0.00017966, 0.0001388], [-2.49790032, 4.32637755, -7.606e-05], [0.00014499, -7.62e-06, 5.30655499]], "alpha": 90.00172634054412, "a": 4.995489475158969, "beta": 89.99684254831669, "c": 5.306554991986238, "volume": 114.68486688705104, "b": 4.995703025559589}, "sites": [{"xyz": [-0.9245611603904185, 1.6255872609109934, 3.718656058718728], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 6, "forces": [0.01734295, -0.01569849, 0.02300653]}, "label": "O", "abc": [0.00278217, 0.37574, 0.70077183]}, {"xyz": [0.6276252604051518, 4.314203466528115, 1.5878183909364196], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 6, "forces": [0.01586241, -0.01124787, -0.01857207]}, "label": "O", "abc": [0.62426703, 0.99721253, 0.29921627]}, {"xyz": [-1.552405170902312, 2.712771189459151, 1.5878628050983385], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 6, "forces": [-0.00326357, 0.02602938, -0.02521584]}, "label": "O", "abc": [0.0027651, 0.62703126, 0.29923559]}, {"xyz": [0.9243431989597249, 1.6255315247800222, 1.587737217007863], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 6, "forces": [-0.01259536, -0.01582158, -0.01293364]}, "label": "O", "abc": [0.37290947, 0.37574178, 0.29919864]}, {"xyz": [-2.497742241117813, 4.326349422927479, 5.306477550690928], "species": [{"occu": 1, "element": "Na"}], "properties": {"coordination_no": 6, "forces": [-0.00435716, -0.00177342, -0.00013894]}, "label": "Na", "abc": [2.5e-07, 0.99999526, 0.99999974]}, {"xyz": [2.498335143145072, 1.4422870312992895, 2.6533272848927556], "species": [{"occu": 1, "element": "I"}], "properties": {"coordination_no": 6, "forces": [-0.04078831, -0.01957239, 0.00069316]}, "label": "I", "abc": [0.66681364, 0.33339916, 0.49999672]}, {"xyz": [1.552314285025805, 2.7127560633168533, 3.7188381461784665], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 6, "forces": [-0.00281817, 0.01862609, 0.01573372]}, "label": "O", "abc": [0.62426951, 0.62705428, 0.70079349]}, {"xyz": [-0.00027587889246385685, 2.884090165923924, 2.653273738205046], "species": [{"occu": 1, "element": "Ni"}], "properties": {"coordination_no": 6, "forces": [0.05329951, 0.02448465, 0.00117577]}, "label": "Ni", "abc": [0.33327305, 0.66664405, 0.50000013]}, {"xyz": [-0.6278419462778522, 4.314112094852377, 3.7187437982728455], "species": [{"occu": 1, "element": "O"}], "properties": {"coordination_no": 6, "forces": [-0.0226823, -0.00502637, 0.01625131]}, "label": "O", "abc": [0.37291979, 0.99718168, 0.70078759]}], "@class": "Structure"}, "xtal": "monoclinic", "original_tensor": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]}]