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{
"id": "mp-648289",
"created_at": "2022-09-04T14:42:45.606485Z",
"structure_string": "Os24 C64 S8 O64\n1.0\n12.758307 0.000000 0.000000\n0.000000 10.235518 0.000000\n0.000000 0.568080 21.572747\nOs C S O\n24 64 8 64\ndirect\n0.186783 0.441254 0.505778 Os\n0.313217 0.441254 0.005778 Os\n0.848268 0.967310 0.107482 Os\n0.931564 0.738145 0.173452 Os\n0.783854 0.812325 0.690727 Os\n0.813217 0.558746 0.494222 Os\n0.263924 0.412882 0.382068 Os\n0.283854 0.187675 0.809273 Os\n0.716146 0.812325 0.190727 Os\n0.431564 0.261855 0.326548 Os\n0.693178 0.805700 0.055386 Os\n0.806822 0.805700 0.555386 Os\n0.348268 0.032690 0.392518 Os\n0.736076 0.587118 0.617932 Os\n0.686783 0.558746 0.994222 Os\n0.306822 0.194300 0.944614 Os\n0.568436 0.738145 0.673452 Os\n0.068436 0.261855 0.826548 Os\n0.763924 0.587118 0.117932 Os\n0.193178 0.194300 0.444614 Os\n0.216146 0.187675 0.309273 Os\n0.236076 0.412882 0.882068 Os\n0.151732 0.032690 0.892518 Os\n0.651732 0.967310 0.607482 Os\n0.252873 0.895725 0.375827 C\n0.662113 0.377432 0.987069 C\n0.815465 0.551783 0.947621 C\n0.040937 0.171217 0.752247 C\n0.924076 0.265035 0.851300 C\n0.162113 0.622568 0.512931 C\n0.396506 0.390971 0.074970 C\n0.773373 0.965691 0.738419 C\n0.217161 0.522603 0.315567 C\n0.226627 0.034309 0.261581 C\n0.103494 0.390971 0.574970 C\n0.879521 0.048254 0.029566 C\n0.341428 0.558314 0.412146 C\n0.226571 0.293467 0.236490 C\n0.424076 0.734965 0.648700 C\n0.443535 0.429320 0.288447 C\n0.075924 0.734965 0.148700 C\n0.841428 0.441686 0.087854 C\n0.792403 0.858964 0.470246 C\n0.747127 0.104275 0.624173 C\n0.416544 0.069804 0.936776 C\n0.184535 0.448217 0.052379 C\n0.752873 0.104275 0.124173 C\n0.717161 0.477397 0.184433 C\n0.837887 0.377432 0.487069 C\n0.966636 0.044239 0.146365 C\n0.459063 0.171217 0.252247 C\n0.466636 0.955761 0.353635 C\n0.896506 0.609029 0.425030 C\n0.337887 0.622568 0.012931 C\n0.533364 0.044239 0.646365 C\n0.959063 0.828783 0.247753 C\n0.566026 0.810933 0.191451 C\n0.707597 0.858964 0.970246 C\n0.603494 0.609029 0.925030 C\n0.658572 0.441686 0.587854 C\n0.120479 0.951746 0.970434 C\n0.379521 0.951746 0.470434 C\n0.773429 0.706533 0.763510 C\n0.726571 0.706533 0.263510 C\n0.782839 0.477397 0.684433 C\n0.282839 0.522603 0.815567 C\n0.056465 0.429320 0.788447 C\n0.583456 0.930196 0.063224 C\n0.684535 0.551783 0.447621 C\n0.933974 0.810933 0.691451 C\n0.916544 0.930196 0.563224 C\n0.575924 0.265035 0.351300 C\n0.083456 0.069804 0.436776 C\n0.726627 0.965691 0.238419 C\n0.207597 0.141036 0.529754 C\n0.943535 0.570680 0.211553 C\n0.315465 0.448217 0.552379 C\n0.158572 0.558314 0.912146 C\n0.292403 0.141036 0.029754 C\n0.033364 0.955761 0.853635 C\n0.620479 0.048254 0.529566 C\n0.066026 0.189067 0.308549 C\n0.273373 0.034309 0.761581 C\n0.433974 0.189067 0.808549 C\n0.273429 0.293467 0.736490 C\n0.540937 0.828783 0.747753 C\n0.247127 0.895725 0.875827 C\n0.556465 0.570680 0.711553 C\n0.091531 0.380719 0.420424 S\n0.908469 0.619281 0.579576 S\n0.408469 0.380719 0.920424 S\n0.379936 0.249280 0.435845 S\n0.591531 0.619281 0.079576 S\n0.120064 0.249280 0.935845 S\n0.879936 0.750720 0.064155 S\n0.620064 0.750720 0.564155 S\n0.163119 0.732904 0.133542 O\n0.693644 0.189249 0.130378 O\n0.482054 0.991969 0.931245 O\n0.017946 0.991969 0.431245 O\n0.779015 0.897991 0.419647 O\n0.731480 0.644771 0.309438 O\n0.104595 0.452760 0.077812 O\n0.806356 0.189249 0.630378 O\n0.187760 0.590892 0.275247 O\n0.353584 0.734113 0.017241 O\n0.268520 0.355229 0.690562 O\n0.231480 0.355229 0.190562 O\n0.720985 0.897991 0.919647 O\n0.947920 0.642469 0.383083 O\n0.733195 0.054496 0.270766 O\n0.052080 0.357531 0.616917 O\n0.536923 0.901859 0.331379 O\n0.193644 0.810751 0.369622 O\n0.552080 0.642469 0.883083 O\n0.395405 0.452760 0.577812 O\n0.396055 0.902737 0.518635 O\n0.220985 0.102009 0.580353 O\n0.836881 0.267096 0.866458 O\n0.982054 0.008031 0.568755 O\n0.524490 0.883498 0.793212 O\n0.646416 0.265887 0.982759 O\n0.336881 0.732904 0.633542 O\n0.279015 0.102009 0.080353 O\n0.391125 0.647836 0.427139 O\n0.233195 0.945504 0.229234 O\n0.768520 0.644771 0.809438 O\n0.687760 0.409108 0.224753 O\n0.812240 0.409108 0.724753 O\n0.766805 0.054496 0.770766 O\n0.103945 0.902737 0.018635 O\n0.608875 0.352164 0.572861 O\n0.891125 0.352164 0.072861 O\n0.963077 0.901859 0.831379 O\n0.036923 0.098141 0.168621 O\n0.896055 0.097263 0.981365 O\n0.517946 0.008031 0.068755 O\n0.475510 0.116502 0.206788 O\n0.543353 0.470998 0.737605 O\n0.043353 0.529002 0.762395 O\n0.853584 0.265887 0.482759 O\n0.312240 0.590892 0.775247 O\n0.975067 0.189277 0.306171 O\n0.146416 0.734113 0.517241 O\n0.447920 0.357531 0.116917 O\n0.975510 0.883498 0.293212 O\n0.024490 0.116502 0.706788 O\n0.475067 0.810723 0.193829 O\n0.463077 0.098141 0.668621 O\n0.306356 0.810751 0.869622 O\n0.956647 0.470998 0.237605 O\n0.603945 0.097263 0.481365 O\n0.663119 0.267096 0.366458 O\n0.604595 0.547240 0.422188 O\n0.024933 0.810723 0.693829 O\n0.266805 0.945504 0.729234 O\n0.108875 0.647836 0.927139 O\n0.456647 0.529002 0.262395 O\n0.895405 0.547240 0.922188 O\n0.524933 0.189277 0.806171 O\n",
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"elements": [
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],
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"density": 3.8989712416384252,
"density_atomic": 0.05679520321798551,
"volume": 2817.1393169578855,
"volume_molar": 10.603255942031652,
"formula_full": "Os24 C64 S8 O64",
"formula_reduced": "Os3C8SO8",
"formula_anonymous": "AB3C8D8",
"energy": -1356.82435786,
"energy_per_atom": -8.480152236624999,
"energy_above_hull": null,
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"energy_uncorrected": -1308.83235786,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.339000Z",
"spacegroup": 14
},
{
"id": "mp-1223441",
"created_at": "2022-09-04T14:42:45.610932Z",
"structure_string": "K1 Ba1 Li1 Zn1 F6\n1.0\n0.000000 4.106086 4.106086\n4.106086 0.000000 4.106086\n4.106086 4.106086 0.000000\nK Ba Li Zn F\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Zn\n0.999715 0.500285 0.500285 F\n0.999715 0.999715 0.500285 F\n0.500285 0.999715 0.500285 F\n0.500285 0.500285 0.999715 F\n0.999715 0.500285 0.999715 F\n0.500285 0.999715 0.999715 F\n",
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"elements": [
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],
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"density": 4.350720842321493,
"density_atomic": 0.07222472229944979,
"volume": 138.45674557998515,
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"formula_full": "K1 Ba1 Li1 Zn1 F6",
"formula_reduced": "KBaLiZnF6",
"formula_anonymous": "ABCDE6",
"energy": -50.50690713,
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"updated_at": "2021-11-28T01:35:59.273000Z",
"spacegroup": 216
},
{
"id": "mp-1213179",
"created_at": "2022-09-04T14:42:45.617981Z",
"structure_string": "Cs1 Ga1 S2 O8\n1.0\n2.463354 -4.266654 0.000000\n2.463354 4.266654 0.000000\n0.000000 0.000000 8.830420\nCs Ga S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.199312 S\n0.666667 0.333333 0.800688 S\n0.088549 0.350514 0.143464 O\n0.649486 0.738035 0.143464 O\n0.350514 0.088549 0.856536 O\n0.261965 0.911451 0.143464 O\n0.738035 0.649486 0.856536 O\n0.911451 0.261965 0.856536 O\n0.333333 0.666667 0.364575 O\n0.666667 0.333333 0.635425 O\n",
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"elements": [
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],
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"formula_full": "Cs1 Ga1 S2 O8",
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"spacegroup": 150
},
{
"id": "mp-684744",
"created_at": "2022-09-04T14:42:45.621195Z",
"structure_string": "Fe12 N6\n1.0\n4.331866 0.000000 0.000000\n0.000000 4.739311 0.000000\n0.000000 0.000000 8.212033\nFe N\n12 6\ndirect\n0.248102 0.167197 0.583337 Fe\n0.748102 0.332803 0.416663 Fe\n0.251445 0.669381 0.083081 Fe\n0.251898 0.667197 0.416663 Fe\n0.247615 0.664645 0.752235 Fe\n0.747615 0.835355 0.247765 Fe\n0.751898 0.832803 0.583337 Fe\n0.248555 0.169381 0.916919 Fe\n0.252385 0.164645 0.247765 Fe\n0.752385 0.335355 0.752235 Fe\n0.748555 0.330619 0.083081 Fe\n0.751445 0.830619 0.916919 Fe\n0.000000 0.000000 0.749596 N\n0.000000 0.500000 0.575647 N\n0.500000 0.000000 0.424353 N\n0.000000 0.000000 0.090976 N\n0.500000 0.500000 0.909024 N\n0.500000 0.500000 0.250404 N\n",
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"elements": [
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],
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"density": 7.428195331918009,
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"volume": 168.59353172567117,
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"formula_full": "Fe12 N6",
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"spacegroup": 18
},
{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 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{
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{
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"chemical_system": "B-Fe-Li-Mn-O",
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"density_atomic": 0.09533984281149914,
"volume": 755.1931897176983,
"volume_molar": 6.316499568713004,
"formula_full": "Li12 Mn10 Fe2 B12 O36",
"formula_reduced": "Li6Mn5Fe(BO3)6",
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},
{
"id": "mp-615444",
"created_at": "2022-09-04T14:42:45.660253Z",
"structure_string": "Cr2 P2 C10 Br6 O10\n1.0\n6.793799 0.000000 0.000000\n0.267561 6.908938 0.000000\n0.680365 0.452088 13.804991\nCr P C Br O\n2 2 10 6 10\ndirect\n0.778890 0.219968 0.327299 Cr\n0.221110 0.780032 0.672701 Cr\n0.323099 0.815514 0.828219 P\n0.676901 0.184486 0.171781 P\n0.021091 0.080132 0.293903 C\n0.338454 0.016792 0.627675 C\n0.894844 0.458503 0.283131 C\n0.876896 0.250262 0.452327 C\n0.661546 0.983208 0.372325 C\n0.535235 0.353132 0.366028 C\n0.464765 0.646868 0.633972 C\n0.978909 0.919868 0.706097 C\n0.105156 0.541497 0.716869 C\n0.123104 0.749738 0.547673 C\n0.586226 0.634157 0.874217 Br\n0.107807 0.737237 0.951270 Br\n0.413774 0.365843 0.125783 Br\n0.892193 0.262763 0.048730 Br\n0.402617 0.109772 0.872177 Br\n0.597383 0.890228 0.127823 Br\n0.032677 0.399216 0.743789 O\n0.613757 0.572424 0.609229 O\n0.967323 0.600784 0.256211 O\n0.169943 0.997590 0.277041 O\n0.058522 0.734939 0.472472 O\n0.590067 0.841925 0.401685 O\n0.409933 0.158075 0.598315 O\n0.941478 0.265061 0.527528 O\n0.386243 0.427576 0.390771 O\n0.830057 0.002410 0.722959 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"P",
"C",
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"O"
],
"chemical_system": "Br-C-Cr-O-P",
"density": 2.3716404548833054,
"density_atomic": 0.04629788349346108,
"volume": 647.9777850803282,
"volume_molar": 13.007378103689215,
"formula_full": "Cr2 P2 C10 Br6 O10",
"formula_reduced": "CrPC5Br3O5",
"formula_anonymous": "ABC3D5E5",
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"updated_at": "2021-11-28T01:36:03.008000Z",
"spacegroup": 2
},
{
"id": "mp-21212",
"created_at": "2022-09-04T14:42:45.629686Z",
"structure_string": "K2 Co1 Pb1 N6 O12\n1.0\n0.000000 5.288545 5.288545\n5.288545 0.000000 5.288545\n5.288545 5.288545 0.000000\nK Co Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pb\n0.809157 0.809157 0.190843 N\n0.809157 0.190843 0.809157 N\n0.190843 0.809157 0.809157 N\n0.809157 0.190843 0.190843 N\n0.190843 0.809157 0.190843 N\n0.190843 0.190843 0.809157 N\n0.645335 0.354665 0.150726 O\n0.645335 0.150726 0.849274 O\n0.150726 0.645335 0.354665 O\n0.849274 0.354665 0.645335 O\n0.354665 0.849274 0.150726 O\n0.150726 0.354665 0.849274 O\n0.849274 0.150726 0.354665 O\n0.150726 0.849274 0.645335 O\n0.645335 0.849274 0.354665 O\n0.354665 0.150726 0.645335 O\n0.354665 0.645335 0.849274 O\n0.849274 0.645335 0.150726 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Co",
"Pb",
"N",
"O"
],
"chemical_system": "Co-K-N-O-Pb",
"density": 3.4822202241564653,
"density_atomic": 0.07436765252783899,
"volume": 295.827543995213,
"volume_molar": 8.097795957383024,
"formula_full": "K2 Co1 Pb1 N6 O12",
"formula_reduced": "K2CoPb(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -144.83469232000002,
"energy_per_atom": -6.583395105454546,
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"energy_uncorrected": -134.95269232,
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"updated_at": "2021-11-28T01:36:07.790000Z",
"spacegroup": 202
}
]
}