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{
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{
"id": "mp-1027738",
"created_at": "2022-09-04T14:46:26.940464Z",
"structure_string": "Te4 Mo4 S4\n1.0\n1.680908 -2.911417 0.000000\n1.680908 2.911417 0.000000\n0.000000 0.000000 39.730027\nTe Mo S\n4 4 4\ndirect\n0.333333 0.666667 0.706817 Te\n0.666667 0.333333 0.420352 Te\n0.666667 0.333333 0.515446 Te\n0.333333 0.666667 0.611864 Te\n0.333333 0.666667 0.093966 Mo\n0.333333 0.666667 0.467923 Mo\n0.666667 0.333333 0.281695 Mo\n0.666667 0.333333 0.659377 Mo\n0.333333 0.666667 0.319794 S\n0.666667 0.333333 0.055847 S\n0.666667 0.333333 0.132080 S\n0.333333 0.666667 0.243589 S\n",
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{
"id": "mp-1223429",
"created_at": "2022-09-04T14:46:26.693741Z",
"structure_string": "K1 Na1 P6 Pb8 O24\n1.0\n4.976270 -8.619152 0.000000\n4.976270 8.619152 0.000000\n0.000000 0.000000 7.350914\nK Na P Pb O\n1 1 6 8 24\ndirect\n0.666667 0.333333 0.509527 K\n0.000000 0.000000 0.993964 Na\n0.350693 0.290547 0.751118 P\n0.939854 0.649307 0.751118 P\n0.709453 0.060146 0.751118 P\n0.310247 0.039507 0.244523 P\n0.729260 0.689753 0.244523 P\n0.960493 0.270740 0.244523 P\n0.332018 0.405381 0.249760 Pb\n0.073363 0.667982 0.249760 Pb\n0.594619 0.926637 0.249760 Pb\n0.332098 0.925417 0.752826 Pb\n0.593319 0.667902 0.752826 Pb\n0.074583 0.406681 0.752826 Pb\n0.666667 0.333333 0.012694 Pb\n0.000000 0.000000 0.512190 Pb\n0.171999 0.187242 0.753501 O\n0.015244 0.828001 0.753501 O\n0.812758 0.984756 0.753501 O\n0.488730 0.141864 0.240438 O\n0.653133 0.511270 0.240438 O\n0.858136 0.346867 0.240438 O\n0.427680 0.185922 0.753898 O\n0.758242 0.572320 0.753898 O\n0.814078 0.241758 0.753898 O\n0.231549 0.142584 0.244346 O\n0.911036 0.768451 0.244346 O\n0.857416 0.088964 0.244346 O\n0.414427 0.399941 0.920576 O\n0.985514 0.585573 0.920576 O\n0.600059 0.014486 0.920576 O\n0.251550 0.934684 0.418061 O\n0.683134 0.748450 0.418061 O\n0.065316 0.316866 0.418061 O\n0.248938 0.926609 0.079091 O\n0.677671 0.751062 0.079091 O\n0.073391 0.322329 0.079091 O\n0.409015 0.399449 0.582399 O\n0.990434 0.590985 0.582399 O\n0.600551 0.009566 0.582399 O\n",
"nsites": 40,
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"density_atomic": 0.06343371959821001,
"volume": 630.5794497526002,
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"formula_full": "K1 Na1 P6 Pb8 O24",
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"energy": -278.48440863,
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"spacegroup": 143
},
{
"id": "mp-1197710",
"created_at": "2022-09-04T14:46:26.700150Z",
"structure_string": "Dy8 Ni88 C12\n1.0\n-5.639755 -7.458266 0.000000\n-5.639755 7.458266 -0.000000\n0.000000 0.000000 -14.506876\nDy Ni C\n8 88 12\ndirect\n0.814961 0.685039 0.250000 Dy\n0.685039 0.814961 0.750000 Dy\n0.185039 0.314961 0.750000 Dy\n0.314961 0.185039 0.250000 Dy\n0.707000 0.293000 0.528108 Dy\n0.293000 0.707000 0.471892 Dy\n0.793000 0.207000 0.028108 Dy\n0.207000 0.793000 0.971892 Dy\n0.928400 0.430390 0.181979 Ni\n0.430390 0.928400 0.818021 Ni\n0.930390 0.428400 0.681979 Ni\n0.428400 0.930390 0.318021 Ni\n0.071600 0.569610 0.818021 Ni\n0.569610 0.071600 0.181979 Ni\n0.069610 0.571600 0.318021 Ni\n0.571600 0.069610 0.681979 Ni\n0.560488 0.439512 0.340653 Ni\n0.439512 0.560488 0.659347 Ni\n0.939512 0.060488 0.840653 Ni\n0.060488 0.939512 0.159347 Ni\n0.009058 0.768390 0.422296 Ni\n0.768390 0.009058 0.577704 Ni\n0.268390 0.509058 0.922296 Ni\n0.509058 0.268390 0.077704 Ni\n0.990942 0.231610 0.577704 Ni\n0.231610 0.990942 0.422296 Ni\n0.731610 0.490942 0.077704 Ni\n0.490942 0.731610 0.922296 Ni\n0.751277 0.596570 0.449492 Ni\n0.596570 0.751277 0.550508 Ni\n0.096570 0.251277 0.949492 Ni\n0.251277 0.096570 0.050508 Ni\n0.248723 0.403430 0.550508 Ni\n0.403430 0.248723 0.449492 Ni\n0.903430 0.748723 0.050508 Ni\n0.748723 0.903430 0.949492 Ni\n0.141332 0.211800 0.426943 Ni\n0.211800 0.141332 0.573057 Ni\n0.711800 0.641332 0.926943 Ni\n0.641332 0.711800 0.073057 Ni\n0.858668 0.788200 0.573057 Ni\n0.788200 0.858668 0.426943 Ni\n0.288200 0.358668 0.073057 Ni\n0.358668 0.288200 0.926943 Ni\n0.821002 0.395412 0.343751 Ni\n0.395412 0.821002 0.656249 Ni\n0.895412 0.321002 0.843751 Ni\n0.321002 0.895412 0.156249 Ni\n0.178998 0.604588 0.656249 Ni\n0.604588 0.178998 0.343751 Ni\n0.104588 0.678998 0.156249 Ni\n0.678998 0.104588 0.843751 Ni\n0.949214 0.796857 0.869757 Ni\n0.796857 0.949214 0.130243 Ni\n0.296857 0.449213 0.369757 Ni\n0.449213 0.296857 0.630243 Ni\n0.050786 0.203143 0.130243 Ni\n0.203143 0.050786 0.869757 Ni\n0.703143 0.550786 0.630243 Ni\n0.550786 0.703143 0.369757 Ni\n0.046688 0.292327 0.298519 Ni\n0.292327 0.046688 0.701481 Ni\n0.792327 0.546688 0.798519 Ni\n0.546688 0.792327 0.201481 Ni\n0.953312 0.707673 0.701481 Ni\n0.707673 0.953312 0.298519 Ni\n0.207673 0.453312 0.201481 Ni\n0.453312 0.207673 0.798519 Ni\n0.818952 0.181048 0.232794 Ni\n0.181048 0.818952 0.767206 Ni\n0.681048 0.318952 0.732794 Ni\n0.318952 0.681048 0.267206 Ni\n0.855246 0.144754 0.413789 Ni\n0.144754 0.855246 0.586211 Ni\n0.644754 0.355246 0.913789 Ni\n0.355246 0.644754 0.086211 Ni\n0.998035 0.001965 0.325511 Ni\n0.001965 0.998035 0.674489 Ni\n0.501965 0.498035 0.825511 Ni\n0.498035 0.501965 0.174489 Ni\n0.658598 0.341402 0.211210 Ni\n0.341402 0.658598 0.788790 Ni\n0.841402 0.158598 0.711210 Ni\n0.158598 0.841402 0.288790 Ni\n0.000000 -0.000000 0.500000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.090088 0.467391 0.048647 Ni\n0.467391 0.090088 0.951353 Ni\n0.967391 0.590088 0.548647 Ni\n0.590088 0.967391 0.451353 Ni\n0.909912 0.532609 0.951353 Ni\n0.532609 0.909912 0.048647 Ni\n0.032609 0.409912 0.451353 Ni\n0.409912 0.032609 0.548647 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 -0.000000 -0.000000 Ni\n0.944759 0.055241 0.212215 C\n0.055241 0.944759 0.787785 C\n0.555241 0.444759 0.712215 C\n0.444759 0.555241 0.287785 C\n0.931720 0.557037 0.416265 C\n0.557037 0.931720 0.583735 C\n0.057037 0.431720 0.916265 C\n0.431720 0.057037 0.083735 C\n0.068280 0.442963 0.583735 C\n0.442963 0.068280 0.416265 C\n0.942963 0.568280 0.083735 C\n0.568280 0.942963 0.916265 C\n",
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"density": 8.992750566298822,
"density_atomic": 0.08849561557441862,
"volume": 1220.3994435089223,
"volume_molar": 6.805015955774443,
"formula_full": "Dy8 Ni88 C12",
"formula_reduced": "Dy2Ni22C3",
"formula_anonymous": "A2B3C22",
"energy": -669.97042066,
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{
"id": "mp-773363",
"created_at": "2022-09-04T14:46:26.713024Z",
"structure_string": "Li8 Mn6 W2 O16\n1.0\n5.218914 -1.721361 2.632404\n5.219006 1.560158 -2.731201\n1.615955 7.055079 8.001566\nLi Mn W O\n8 6 2 16\ndirect\n0.499927 0.250074 0.750000 Li\n0.499925 0.750073 0.250000 Li\n0.499980 0.999950 0.000007 Li\n0.499986 0.499945 0.500002 Li\n0.000067 0.749928 0.750004 Li\n0.000076 0.249928 0.249996 Li\n0.000058 0.500013 0.999993 Li\n0.000057 0.000012 0.499998 Li\n0.998814 0.250920 0.750428 Mn\n0.500354 0.999647 0.500000 Mn\n0.499508 0.250758 0.249572 Mn\n0.998840 0.750898 0.250418 Mn\n0.500354 0.499651 0.999996 Mn\n0.499507 0.750748 0.749584 Mn\n0.000204 0.499795 0.500002 W\n0.000204 0.999795 0.000003 W\n0.260490 0.391062 0.130343 O\n0.260496 0.891028 0.630362 O\n0.739290 0.609161 0.869656 O\n0.739342 0.109132 0.369638 O\n0.216542 0.660604 0.886882 O\n0.216520 0.160625 0.386879 O\n0.774022 0.381828 0.607712 O\n0.774049 0.881809 0.107701 O\n0.773947 0.102497 0.887052 O\n0.773983 0.602479 0.387036 O\n0.784572 0.338977 0.112945 O\n0.784576 0.838957 0.612961 O\n0.225865 0.618285 0.392288 O\n0.225871 0.118272 0.892299 O\n0.226299 0.896560 0.113119 O\n0.226275 0.396588 0.613124 O\n",
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"elements": [
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"volume": 335.4852039056293,
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"formula_full": "Li8 Mn6 W2 O16",
"formula_reduced": "Li4Mn3WO8",
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"energy": -243.51799526,
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"spacegroup": 166
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{
"id": "mp-1203144",
"created_at": "2022-09-04T14:46:26.731772Z",
"structure_string": "Cs6 La2 N36\n1.0\n9.518638 0.000000 0.000000\n-2.105000 9.525112 0.000000\n-3.514530 -2.183519 9.298954\nCs La N\n6 2 36\ndirect\n0.729131 0.911706 0.863408 Cs\n0.270869 0.088294 0.136592 Cs\n0.772585 0.530659 0.114917 Cs\n0.227415 0.469341 0.885083 Cs\n0.809199 0.089777 0.331522 Cs\n0.190801 0.910223 0.668478 Cs\n0.680352 0.387298 0.622713 La\n0.319648 0.612702 0.377287 La\n0.524165 0.111983 0.467075 N\n0.475835 0.888017 0.532925 N\n0.500000 0.000000 0.500000 N\n0.939970 0.513113 0.583555 N\n0.060030 0.486887 0.416445 N\n0.000000 0.500000 0.500000 N\n0.630512 0.632342 0.534454 N\n0.369488 0.367658 0.465546 N\n0.722553 0.717062 0.506825 N\n0.277447 0.282938 0.493175 N\n0.810640 0.799359 0.478536 N\n0.189360 0.200641 0.521464 N\n0.866238 0.229658 0.667743 N\n0.133762 0.770342 0.332257 N\n0.946870 0.171333 0.744245 N\n0.053130 0.828667 0.255755 N\n0.029315 0.114858 0.819944 N\n0.970685 0.885142 0.180056 N\n0.883264 0.569121 0.855473 N\n0.116736 0.430879 0.144527 N\n0.986323 0.675706 0.879042 N\n0.013677 0.324294 0.120958 N\n0.089096 0.779492 0.902941 N\n0.910904 0.220508 0.097059 N\n0.540935 0.528034 0.785873 N\n0.459065 0.471966 0.214127 N\n0.455024 0.590950 0.724416 N\n0.544976 0.409050 0.275584 N\n0.367183 0.652309 0.662438 N\n0.632817 0.347691 0.337562 N\n0.606143 0.235975 0.786697 N\n0.393857 0.764025 0.213303 N\n0.533608 0.216244 0.860520 N\n0.466392 0.783756 0.139480 N\n0.462606 0.194071 0.934241 N\n0.537394 0.805929 0.065759 N\n",
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"formula_full": "Cs6 La2 N36",
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{
"id": "mp-1244594",
"created_at": "2022-09-04T14:46:26.781269Z",
"structure_string": "La8 Mn2 S12 O2\n1.0\n9.498228 -0.007714 -0.003969\n-4.755786 8.226965 0.005207\n-0.002826 0.002666 6.797361\nLa Mn S O\n8 2 12 2\ndirect\n0.392512 0.196604 0.179197 La\n0.333649 0.666796 0.211963 La\n0.197102 0.803530 0.680292 La\n0.666397 0.333211 0.711901 La\n0.803191 0.607093 0.180167 La\n0.196887 0.392976 0.680744 La\n0.607689 0.803699 0.679330 La\n0.802701 0.196943 0.180837 La\n0.001200 0.003049 0.511258 Mn\n0.997132 0.995304 0.015214 Mn\n0.881412 0.118728 0.782175 S\n0.470190 0.939622 0.959792 S\n0.060569 0.530315 0.959775 S\n0.530211 0.469607 0.459808 S\n0.530259 0.060636 0.459759 S\n0.762155 0.881202 0.281256 S\n0.118098 0.236633 0.281193 S\n0.881927 0.763273 0.780937 S\n0.470073 0.530656 0.959950 S\n0.939578 0.469755 0.459691 S\n0.238170 0.118743 0.781018 S\n0.118672 0.881457 0.282377 S\n0.333442 0.666495 0.558125 O\n0.666783 0.333671 0.058183 O\n",
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],
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"density": 5.122920669346829,
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"volume": 530.9070491234394,
"volume_molar": 13.321654084573277,
"formula_full": "La8 Mn2 S12 O2",
"formula_reduced": "La4MnS6O",
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"energy": -176.27783739,
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"spacegroup": 36
},
{
"id": "mp-8790",
"created_at": "2022-09-04T14:46:26.795970Z",
"structure_string": "Ba2 Cu1 O3\n1.0\n-1.927091 2.086803 6.590733\n1.927091 -2.086803 6.590733\n1.927091 2.086803 -6.590733\nBa Cu O\n2 1 3\ndirect\n0.145238 0.645238 0.500000 Ba\n0.854762 0.354762 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 O\n0.352672 0.852672 0.500000 O\n0.647328 0.147328 0.500000 O\n",
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"formula_full": "Ba2 Cu1 O3",
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"energy": -36.49649074,
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{
"id": "mp-1207053",
"created_at": "2022-09-04T14:46:26.740333Z",
"structure_string": "Pr2 Cu3 Sn3\n1.0\n3.023908 0.000000 0.000000\n0.000000 3.023908 0.000000\n0.000000 0.000000 22.824715\nPr Cu Sn\n2 3 3\ndirect\n0.500000 0.500000 0.757642 Pr\n0.500000 0.500000 0.242358 Pr\n0.500000 0.500000 0.116377 Cu\n0.500000 0.500000 0.883623 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.387773 Sn\n0.500000 0.500000 0.612227 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 8,
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"elements": [
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