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{
"id": "mp-1227439",
"created_at": "2022-09-04T14:39:06.732755Z",
"structure_string": "Bi4 Te3 Se3\n1.0\n2.156499 10.429061 0.000000\n-2.156499 10.429061 0.000000\n0.000000 0.877761 7.418266\nBi Te Se\n4 3 3\ndirect\n0.092422 0.092422 0.298260 Bi\n0.592731 0.592731 0.807720 Bi\n0.410939 0.410939 0.197121 Bi\n0.909179 0.909179 0.695858 Bi\n0.178538 0.178538 0.609017 Te\n0.823342 0.823342 0.389091 Te\n0.323739 0.323739 0.893684 Te\n0.000428 0.000428 0.999086 Se\n0.502615 0.502615 0.499119 Se\n0.666068 0.666068 0.111045 Se\n",
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{
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"structure_string": "Na8 Ca4 Sn2 P8\n1.0\n8.191233 4.724801 0.000000\n-8.191233 4.724801 0.000000\n0.000000 0.294699 7.125771\nNa Ca Sn P\n8 4 2 8\ndirect\n0.469866 0.933131 0.380457 Na\n0.933131 0.469866 0.880457 Na\n0.861315 0.715085 0.187964 Na\n0.293661 0.139309 0.224075 Na\n0.850183 0.139624 0.207488 Na\n0.139309 0.293661 0.724075 Na\n0.715085 0.861315 0.687964 Na\n0.139624 0.850183 0.707488 Na\n0.059811 0.531379 0.386950 Ca\n0.479750 0.534884 0.379276 Ca\n0.531379 0.059811 0.886950 Ca\n0.534884 0.479750 0.879276 Ca\n0.661432 0.326647 0.497636 Sn\n0.326647 0.661432 0.997636 Sn\n0.195840 0.375633 0.141178 P\n0.624826 0.807247 0.089471 P\n0.193632 0.816433 0.112276 P\n0.807247 0.624826 0.589471 P\n0.375633 0.195840 0.641178 P\n0.816433 0.193632 0.612276 P\n0.657202 0.333127 0.141356 P\n0.333127 0.657202 0.641356 P\n",
"nsites": 22,
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"elements": [
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"density": 2.4971207633937245,
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"volume": 551.5624070428013,
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"formula_full": "Na8 Ca4 Sn2 P8",
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"updated_at": "2021-11-28T01:34:38.006000Z",
"spacegroup": 9
},
{
"id": "mp-1036840",
"created_at": "2022-09-04T14:39:08.273195Z",
"structure_string": "Mg30 Cd1 Ni1 O32\n1.0\n8.555805 0.000000 0.000000\n0.000000 8.555805 0.000000\n0.000000 0.000000 8.559226\nMg Cd Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251842 0.246977 Mg\n0.000000 0.251842 0.753023 Mg\n0.000000 0.748158 0.246977 Mg\n0.000000 0.748158 0.753023 Mg\n0.500000 0.249996 0.249584 Mg\n0.500000 0.249996 0.750416 Mg\n0.500000 0.750004 0.249584 Mg\n0.500000 0.750004 0.750416 Mg\n0.251842 0.000000 0.246977 Mg\n0.251842 0.000000 0.753023 Mg\n0.249996 0.500000 0.249584 Mg\n0.249996 0.500000 0.750416 Mg\n0.748158 0.000000 0.246977 Mg\n0.748158 0.000000 0.753023 Mg\n0.750004 0.500000 0.249584 Mg\n0.750004 0.500000 0.750416 Mg\n0.249445 0.249445 0.000000 Mg\n0.252299 0.252299 0.500000 Mg\n0.249445 0.750555 0.000000 Mg\n0.252299 0.747701 0.500000 Mg\n0.750555 0.249445 0.000000 Mg\n0.747701 0.252299 0.500000 Mg\n0.750555 0.750555 0.000000 Mg\n0.747701 0.747701 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ni\n0.253133 0.000000 0.000000 O\n0.263744 0.000000 0.500000 O\n0.250295 0.500000 0.000000 O\n0.251977 0.500000 0.500000 O\n0.746867 0.000000 0.000000 O\n0.736256 0.000000 0.500000 O\n0.749705 0.500000 0.000000 O\n0.748023 0.500000 0.500000 O\n0.249373 0.249373 0.250103 O\n0.249373 0.249373 0.749897 O\n0.249373 0.750627 0.250103 O\n0.249373 0.750627 0.749897 O\n0.750627 0.249373 0.250103 O\n0.750627 0.249373 0.749897 O\n0.750627 0.750627 0.250103 O\n0.750627 0.750627 0.749897 O\n0.000000 0.000000 0.236224 O\n0.000000 0.000000 0.763776 O\n0.000000 0.500000 0.247797 O\n0.000000 0.500000 0.752203 O\n0.500000 0.000000 0.247797 O\n0.500000 0.000000 0.752203 O\n0.500000 0.500000 0.249463 O\n0.500000 0.500000 0.750537 O\n0.000000 0.253133 0.000000 O\n0.000000 0.263744 0.500000 O\n0.000000 0.746867 0.000000 O\n0.000000 0.736256 0.500000 O\n0.500000 0.250295 0.000000 O\n0.500000 0.251977 0.500000 O\n0.500000 0.749705 0.000000 O\n0.500000 0.748023 0.500000 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"density": 3.7428280905299665,
"density_atomic": 0.1021465551208706,
"volume": 626.5507429425146,
"volume_molar": 5.89558869887875,
"formula_full": "Mg30 Cd1 Ni1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -400.63527889,
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"updated_at": "2021-11-28T01:34:32.687000Z",
"spacegroup": 123
},
{
"id": "mp-568700",
"created_at": "2022-09-04T14:39:18.500460Z",
"structure_string": "Na5 Li1 N2\n1.0\n3.099587 3.022054 0.000000\n-3.099587 3.022054 0.000000\n0.000000 0.157923 6.144034\nNa Li N\n5 1 2\ndirect\n0.625669 0.374331 0.000000 Na\n0.568136 0.853638 0.214323 Na\n0.082997 0.917003 0.500000 Na\n0.616738 0.383262 0.500000 Na\n0.146362 0.431864 0.785677 Na\n0.099291 0.900709 0.000000 Li\n0.109043 0.427236 0.222408 N\n0.572764 0.890957 0.777592 N\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.0695024845572292,
"volume": 115.10379882049686,
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"formula_full": "Na5 Li1 N2",
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"formula_anonymous": "AB2C5",
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{
"id": "mp-1181934",
"created_at": "2022-09-04T14:39:18.569626Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.034117 0.000000 0.000000\n0.000000 6.872094 0.000000\n0.000000 4.588869 16.105878\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.053367 0.100713 0.226627 H\n0.237102 0.561168 0.658691 H\n0.178072 0.469419 0.387088 H\n0.446633 0.100713 0.726627 H\n0.608064 0.984496 0.367813 H\n0.821928 0.530581 0.612912 H\n0.133721 0.245943 0.196714 H\n0.762898 0.438832 0.341309 H\n0.391936 0.015504 0.632187 H\n0.325851 0.623502 0.630060 H\n0.825851 0.376498 0.869940 H\n0.904264 0.115908 0.204006 H\n0.553367 0.899287 0.273373 H\n0.866279 0.754057 0.803286 H\n0.737102 0.438832 0.841309 H\n0.108064 0.015504 0.132187 H\n0.816643 0.150016 0.659187 H\n0.404264 0.884092 0.295994 H\n0.183357 0.849984 0.340813 H\n0.262898 0.561168 0.158691 H\n0.946633 0.899287 0.773373 H\n0.678072 0.530581 0.112912 H\n0.316643 0.849984 0.840813 H\n0.674149 0.376498 0.369940 H\n0.321928 0.469419 0.887088 H\n0.095736 0.884092 0.795994 H\n0.633721 0.754057 0.303286 H\n0.891936 0.984496 0.867813 H\n0.595736 0.115908 0.704006 H\n0.683357 0.150016 0.159187 H\n0.174149 0.623502 0.130060 H\n0.366279 0.245943 0.696714 H\n0.880335 0.544073 0.577427 C\n0.641454 0.165368 0.894574 C\n0.858546 0.165368 0.394574 C\n0.358546 0.834632 0.105426 C\n0.380335 0.455927 0.922573 C\n0.119665 0.455927 0.422573 C\n0.141454 0.834632 0.605426 C\n0.619665 0.544073 0.077427 C\n0.667062 0.888876 0.502291 S\n0.755677 0.049135 0.710413 S\n0.332938 0.111124 0.497709 S\n0.832938 0.888876 0.002291 S\n0.255677 0.950865 0.789587 S\n0.244323 0.950865 0.289587 S\n0.167062 0.111124 0.997709 S\n0.744323 0.049135 0.210413 S\n0.826686 0.189325 0.163424 N\n0.173314 0.810675 0.836576 N\n0.673314 0.189325 0.663424 N\n0.326686 0.810675 0.336576 N\n0.204861 0.514161 0.168143 O\n0.978233 0.520949 0.228104 O\n0.613480 0.894257 0.289915 O\n0.795139 0.485839 0.831857 O\n0.266902 0.968673 0.491580 O\n0.503605 0.496601 0.660139 O\n0.003605 0.503399 0.839861 O\n0.099451 0.968876 0.079607 O\n0.680768 0.338053 0.603680 O\n0.766902 0.031327 0.008420 O\n0.733098 0.031327 0.508420 O\n0.233098 0.968673 0.991580 O\n0.704861 0.485839 0.331857 O\n0.496395 0.503399 0.339861 O\n0.113480 0.105743 0.210085 O\n0.021767 0.479051 0.771896 O\n0.901053 0.881951 0.067673 O\n0.319232 0.661947 0.396320 O\n0.598947 0.881951 0.567673 O\n0.295139 0.514161 0.668143 O\n0.401053 0.118049 0.432327 O\n0.400549 0.968876 0.579607 O\n0.819232 0.338053 0.103680 O\n0.521767 0.520949 0.728104 O\n0.098947 0.118049 0.932327 O\n0.886520 0.894257 0.789915 O\n0.996395 0.496601 0.160139 O\n0.599451 0.031124 0.420393 O\n0.900549 0.031124 0.920393 O\n0.478233 0.479051 0.271896 O\n0.386520 0.105743 0.710085 O\n0.180768 0.661947 0.896320 O\n0.571714 0.375128 0.106938 F\n0.956665 0.055377 0.238789 F\n0.575060 0.706433 0.084095 F\n0.135455 0.435741 0.503956 F\n0.642560 0.982644 0.882453 F\n0.075060 0.293567 0.415905 F\n0.357440 0.017356 0.117547 F\n0.456665 0.944623 0.261211 F\n0.635455 0.564259 0.996044 F\n0.428286 0.624872 0.893062 F\n0.043335 0.944623 0.761211 F\n0.071714 0.624872 0.393062 F\n0.911339 0.151355 0.456101 F\n0.088661 0.848645 0.543899 F\n0.424940 0.293567 0.915905 F\n0.142560 0.017356 0.617547 F\n0.857440 0.982644 0.382453 F\n0.543335 0.055377 0.738789 F\n0.928286 0.375128 0.606938 F\n0.364545 0.435741 0.003956 F\n0.411339 0.848645 0.043899 F\n0.864545 0.564259 0.496044 F\n0.588661 0.151355 0.956101 F\n0.924940 0.706433 0.584095 F\n",
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"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
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"energy": -585.59986671,
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{
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"structure_string": "Li2 Sm2 S4\n1.0\n-2.780560 2.780560 5.653922\n2.780560 -2.780560 5.653922\n2.780560 2.780560 -5.653922\nLi Sm S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.752891 0.752891 0.000000 S\n0.502891 0.002891 0.500000 S\n0.247109 0.247109 0.000000 S\n0.997109 0.497109 0.500000 S\n",
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"volume": 174.85350643763655,
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"formula_full": "Li2 Sm2 S4",
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{
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"structure_string": "Se6 N4 O24\n1.0\n0.000000 -6.569621 0.000000\n-7.364247 -3.284810 0.000000\n-2.324267 -3.284810 -11.094895\nSe N O\n6 4 24\ndirect\n0.812292 0.750000 0.250000 Se\n0.187708 0.250000 0.750000 Se\n0.986657 0.794253 0.465247 Se\n0.246156 0.705747 0.034753 Se\n0.013343 0.205747 0.534753 Se\n0.753844 0.294253 0.965247 Se\n0.202371 0.258069 0.097972 N\n0.558412 0.241931 0.402028 N\n0.797629 0.741931 0.902028 N\n0.441588 0.758069 0.597972 N\n0.799013 0.577892 0.211325 O\n0.588230 0.922108 0.288675 O\n0.200987 0.422108 0.788675 O\n0.411770 0.077892 0.711325 O\n0.975663 0.648923 0.367906 O\n0.992492 0.851077 0.132094 O\n0.024337 0.351077 0.632094 O\n0.007508 0.148923 0.867906 O\n0.249533 0.675333 0.485328 O\n0.410194 0.824667 0.014672 O\n0.750467 0.324667 0.514672 O\n0.589806 0.175333 0.985328 O\n0.934925 0.004909 0.379489 O\n0.319322 0.495091 0.120511 O\n0.065075 0.995091 0.620511 O\n0.680678 0.504909 0.879489 O\n0.788948 0.774248 0.584835 O\n0.148031 0.725752 0.915165 O\n0.211052 0.225752 0.415165 O\n0.851969 0.274248 0.084835 O\n0.223988 0.149243 0.181791 O\n0.555022 0.350757 0.318209 O\n0.776012 0.850757 0.818209 O\n0.444978 0.649243 0.681791 O\n",
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{
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"structure_string": "Cd1 Ga4 Hg1 Te8\n1.0\n6.052743 0.000000 0.000000\n3.026372 3.034680 6.418563\n3.026372 -9.088636 6.411208\nCd Ga Hg Te\n1 4 1 8\ndirect\n0.999962 0.500000 0.500000 Cd\n0.250573 0.375144 0.124854 Ga\n0.249447 0.874945 0.625059 Ga\n0.750571 0.624856 0.875146 Ga\n0.749451 0.125055 0.374941 Ga\n0.000467 0.000000 0.000000 Hg\n0.596696 0.548184 0.701323 Te\n0.595958 0.047199 0.201946 Te\n0.155510 0.326483 0.922584 Te\n0.153230 0.825966 0.423057 Te\n0.404577 0.673517 0.077416 Te\n0.402252 0.174034 0.576943 Te\n0.846203 0.451816 0.298677 Te\n0.845103 0.952801 0.798054 Te\n",
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