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{
"id": "mp-1522982",
"created_at": "2022-09-04T14:40:37.204655Z",
"structure_string": "Ba2 Ca2 Nd2 Bi2 O12\n1.0\n6.065142 -0.012076 0.019988\n-0.007641 6.169139 -0.007042\n0.035094 -0.004062 8.690216\nBa Ca Nd Bi O\n2 2 2 2 12\ndirect\n0.993345 0.039530 0.250598 Ba\n0.006655 0.960470 0.749402 Ba\n0.510767 0.539883 0.253474 Ca\n0.489233 0.460117 0.746526 Ca\n0.500000 -0.000000 0.000000 Nd\n-0.000000 0.500000 0.500000 Nd\n-0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.193866 0.218191 0.956662 O\n0.318939 0.707376 0.563410 O\n0.806133 0.781809 0.043338 O\n0.681061 0.292624 0.436590 O\n0.286521 0.688456 0.931613 O\n0.214665 0.195838 0.533556 O\n0.713479 0.311544 0.068387 O\n0.785335 0.804162 0.466444 O\n0.426592 0.929332 0.262569 O\n0.121045 0.489421 0.236426 O\n0.573408 0.070668 0.737431 O\n0.878955 0.510579 0.763574 O\n",
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000126 0.000018 6.021928\n7.828512 0.000404 -0.000161\n-3.913952 7.755305 0.000106\nLi Mn P O\n4 4 4 16\ndirect\n0.765098 0.263903 0.530160 Li\n0.265050 0.266567 0.530203 Li\n0.265050 0.733453 0.469806 Li\n0.765094 0.736088 0.469832 Li\n0.013763 0.290318 0.193220 Mn\n0.013711 0.709736 0.806806 Mn\n0.513785 0.097096 0.806605 Mn\n0.513777 0.902845 0.193380 Mn\n0.017115 0.077842 0.741720 P\n0.517070 0.663992 0.741901 P\n0.517100 0.336005 0.258100 P\n0.017110 0.922161 0.258279 P\n0.023852 0.137570 0.935294 O\n0.523819 0.202193 0.064537 O\n0.523844 0.797820 0.935463 O\n0.023854 0.862440 0.064707 O\n0.801239 0.152519 0.693899 O\n0.301146 0.541552 0.694074 O\n0.301206 0.458477 0.305963 O\n0.801227 0.847476 0.306094 O\n0.230601 0.150644 0.688989 O\n0.730552 0.538481 0.689170 O\n0.730600 0.461506 0.310816 O\n0.230573 0.849326 0.310993 O\n0.514942 0.207486 0.356095 O\n0.014944 0.148657 0.356170 O\n0.014917 0.851345 0.643828 O\n0.514927 0.792502 0.643898 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07658312042651329,
"volume": 365.61581513080165,
"volume_molar": 7.863535367142233,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:06.237000Z",
"spacegroup": 37
},
{
"id": "mp-1516600",
"created_at": "2022-09-04T14:40:40.248555Z",
"structure_string": "K1 Nd1 Hf1 Ti1 O6\n1.0\n0.000000 -4.019254 -4.019254\n4.019254 0.000000 -4.019254\n4.019254 -4.019254 0.000000\nK Nd Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743901 0.256099 0.256099 O\n0.256099 0.743901 0.743901 O\n0.743901 0.256099 0.743901 O\n0.256099 0.743901 0.256099 O\n0.743901 0.743901 0.256099 O\n0.256099 0.256099 0.743901 O\n",
"nsites": 10,
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],
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"volume": 129.8572954719356,
"volume_molar": 7.820189120449069,
"formula_full": "K1 Nd1 Hf1 Ti1 O6",
"formula_reduced": "KNdHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.80455746,
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"updated_at": "2021-11-28T01:35:07.897000Z",
"spacegroup": 216
},
{
"id": "mp-1518962",
"created_at": "2022-09-04T14:40:40.039817Z",
"structure_string": "Ba1 Ca1 Ce1 Ge1 O6\n1.0\n0.000000 -4.144334 -4.144334\n4.144334 -0.000000 -4.144334\n4.144334 -4.144334 -0.000000\nBa Ca Ce Ge O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ge\n0.732632 0.267368 0.267368 O\n0.267368 0.732632 0.732632 O\n0.732632 0.267368 0.732632 O\n0.267368 0.732632 0.267368 O\n0.732632 0.732632 0.267368 O\n0.267368 0.267368 0.732632 O\n",
"nsites": 10,
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"Ge",
"O"
],
"chemical_system": "Ba-Ca-Ce-Ge-O",
"density": 5.670635810210103,
"density_atomic": 0.0702434377417338,
"volume": 142.36205290474686,
"volume_molar": 8.573243214749525,
"formula_full": "Ba1 Ca1 Ce1 Ge1 O6",
"formula_reduced": "BaCaCeGeO6",
"formula_anonymous": "ABCDE6",
"energy": -74.56679169,
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"updated_at": "2021-11-28T01:35:06.892000Z",
"spacegroup": 216
},
{
"id": "mp-560438",
"created_at": "2022-09-04T14:40:31.009941Z",
"structure_string": "Na12 Be6 Si12 O36\n1.0\n0.000000 10.627053 11.044823\n3.554131 0.000000 11.044823\n3.554131 10.627053 0.000000\nNa Be Si O\n12 6 12 36\ndirect\n0.819190 0.819190 0.180810 Na\n0.508156 0.865623 0.158021 Na\n0.180810 0.180810 0.819190 Na\n0.741844 0.384377 0.091979 Na\n0.430810 0.430810 0.069190 Na\n0.384377 0.741844 0.781800 Na\n0.069190 0.069190 0.430810 Na\n0.781800 0.091979 0.384377 Na\n0.468200 0.158021 0.865623 Na\n0.865623 0.508156 0.468200 Na\n0.091979 0.781800 0.741844 Na\n0.158021 0.468200 0.508156 Na\n0.565688 0.934312 0.565688 Be\n0.315688 0.684312 0.315688 Be\n0.684312 0.315688 0.684312 Be\n0.250000 0.250000 0.250000 Be\n0.934312 0.565688 0.934312 Be\n0.000000 0.000000 0.000000 Be\n0.343964 0.343964 0.656036 Si\n0.006098 0.345637 0.675890 Si\n0.904363 0.243902 0.277625 Si\n0.656036 0.656036 0.343964 Si\n0.906036 0.906036 0.593964 Si\n0.972375 0.675890 0.345637 Si\n0.593964 0.593964 0.906036 Si\n0.345637 0.006098 0.972375 Si\n0.277625 0.574110 0.904363 Si\n0.675890 0.972375 0.006098 Si\n0.574110 0.277625 0.243902 Si\n0.243902 0.904363 0.574110 Si\n0.148009 0.737472 0.392714 O\n0.741811 0.807016 0.042223 O\n0.377507 0.401223 0.497973 O\n0.309332 0.099515 0.120179 O\n0.841050 0.207777 0.442984 O\n0.150485 0.940668 0.779026 O\n0.752027 0.526703 0.872493 O\n0.497973 0.723297 0.377507 O\n0.857286 0.528195 0.101991 O\n0.125000 0.125000 0.625000 O\n0.120179 0.470974 0.309332 O\n0.442984 0.508189 0.841050 O\n0.392714 0.721805 0.148009 O\n0.508189 0.442984 0.207777 O\n0.207777 0.841050 0.508189 O\n0.807016 0.741811 0.408950 O\n0.737472 0.148009 0.721805 O\n0.099515 0.309332 0.470974 O\n0.512528 0.101991 0.528195 O\n0.129821 0.779026 0.940668 O\n0.042223 0.408950 0.741811 O\n0.101991 0.512528 0.857286 O\n0.779026 0.129821 0.150485 O\n0.872493 0.848777 0.752027 O\n0.125000 0.625000 0.125000 O\n0.401223 0.377507 0.723297 O\n0.721805 0.392714 0.737472 O\n0.940668 0.150485 0.129821 O\n0.723297 0.497973 0.401223 O\n0.528195 0.857286 0.512528 O\n0.848777 0.872493 0.526703 O\n0.470974 0.120179 0.099515 O\n0.625000 0.125000 0.125000 O\n0.526703 0.752027 0.848777 O\n0.125000 0.125000 0.125000 O\n0.408950 0.042223 0.807016 O\n",
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],
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"density": 2.4738272703467423,
"density_atomic": 0.0791059046935225,
"volume": 834.3245710380497,
"volume_molar": 7.612757585329931,
"formula_full": "Na12 Be6 Si12 O36",
"formula_reduced": "Na2Be(SiO3)2",
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"energy": -473.91496045,
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"spacegroup": 70
},
{
"id": "mp-722237",
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"structure_string": "Be4 B24 H64\n1.0\n7.887587 0.000000 0.000000\n0.000000 12.013686 0.000000\n0.000000 8.011196 12.274312\nBe B H\n4 24 64\ndirect\n0.522161 0.284988 0.221731 Be\n0.977839 0.284988 0.721731 Be\n0.477839 0.715012 0.778269 Be\n0.022161 0.715012 0.278269 Be\n0.720143 0.167813 0.288321 B\n0.779857 0.167813 0.788321 B\n0.279857 0.832187 0.711679 B\n0.220143 0.832187 0.211679 B\n0.726385 0.101326 0.203155 B\n0.773615 0.101326 0.703155 B\n0.273615 0.898674 0.796845 B\n0.226385 0.898674 0.296845 B\n0.726450 0.279605 0.145875 B\n0.773550 0.279605 0.645875 B\n0.273550 0.720395 0.854125 B\n0.226450 0.720395 0.354125 B\n0.291272 0.309549 0.226997 B\n0.208728 0.309549 0.726997 B\n0.708728 0.690451 0.773003 B\n0.791272 0.690451 0.273003 B\n0.272371 0.275444 0.368858 B\n0.227629 0.275444 0.868858 B\n0.727629 0.724556 0.631142 B\n0.772371 0.724556 0.131142 B\n0.416535 0.367460 0.294460 B\n0.083465 0.367460 0.794460 B\n0.583465 0.632540 0.705540 B\n0.916535 0.632540 0.205540 B\n0.839143 0.172529 0.336605 H\n0.660857 0.172529 0.836605 H\n0.160857 0.827471 0.663395 H\n0.339143 0.827471 0.163395 H\n0.936840 0.046375 0.052446 H\n0.563160 0.046375 0.552446 H\n0.063160 0.953625 0.947554 H\n0.436840 0.953625 0.447554 H\n0.847550 0.350939 0.113554 H\n0.652450 0.350939 0.613554 H\n0.152450 0.649061 0.886446 H\n0.347550 0.649061 0.386446 H\n0.603332 0.051437 0.191370 H\n0.896668 0.051437 0.691370 H\n0.396668 0.948563 0.808630 H\n0.103332 0.948563 0.308630 H\n0.703288 0.048284 0.315730 H\n0.796712 0.048284 0.815730 H\n0.296712 0.951716 0.684270 H\n0.203288 0.951716 0.184270 H\n0.726020 0.219977 0.096267 H\n0.773980 0.219977 0.596267 H\n0.273980 0.780023 0.903733 H\n0.226020 0.780023 0.403733 H\n0.591528 0.344801 0.104477 H\n0.908472 0.344801 0.604477 H\n0.408472 0.655199 0.895523 H\n0.091528 0.655199 0.395523 H\n0.585553 0.168447 0.332870 H\n0.914447 0.168447 0.832870 H\n0.414447 0.831553 0.667130 H\n0.085553 0.831553 0.167130 H\n0.199970 0.377965 0.150260 H\n0.300030 0.377965 0.650260 H\n0.800030 0.622035 0.849740 H\n0.699970 0.622035 0.349740 H\n0.811194 0.774851 0.550677 H\n0.688806 0.774851 0.050677 H\n0.188806 0.225149 0.449323 H\n0.311194 0.225149 0.949323 H\n0.362490 0.943362 0.295704 H\n0.137510 0.943362 0.795704 H\n0.637510 0.056638 0.704296 H\n0.862490 0.056638 0.204296 H\n0.383367 0.900236 0.492035 H\n0.116633 0.900236 0.992035 H\n0.616633 0.099764 0.507965 H\n0.883367 0.099764 0.007965 H\n0.178982 0.244279 0.307045 H\n0.321018 0.244279 0.807045 H\n0.821018 0.755721 0.692955 H\n0.678982 0.755721 0.192955 H\n0.271541 0.413310 0.310475 H\n0.228459 0.413310 0.810475 H\n0.728459 0.586690 0.689525 H\n0.771541 0.586690 0.189525 H\n0.535819 0.432440 0.287556 H\n0.964181 0.432440 0.787556 H\n0.464181 0.567560 0.712444 H\n0.035819 0.567560 0.212444 H\n0.356784 0.217264 0.220666 H\n0.143216 0.217264 0.720666 H\n0.643216 0.782736 0.779334 H\n0.856784 0.782736 0.279334 H\n",
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},
{
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