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{
"id": "mp-768633",
"created_at": "2022-09-04T14:39:10.252337Z",
"structure_string": "Sr4 La2 Cl14\n1.0\n10.600514 0.000000 0.000000\n0.000000 7.965855 0.000000\n0.000000 2.983163 7.907821\nSr La Cl\n4 2 14\ndirect\n0.028824 0.232384 0.237718 Sr\n0.471176 0.232384 0.237718 Sr\n0.528824 0.767616 0.762282 Sr\n0.971176 0.767616 0.762282 Sr\n0.250000 0.742025 0.204991 La\n0.750000 0.257975 0.795009 La\n0.250000 0.124049 0.070323 Cl\n0.991237 0.374913 0.861737 Cl\n0.508763 0.374913 0.861737 Cl\n0.076929 0.844774 0.420271 Cl\n0.423071 0.844774 0.420271 Cl\n0.750000 0.193973 0.152039 Cl\n0.750000 0.639509 0.614732 Cl\n0.250000 0.360491 0.385268 Cl\n0.250000 0.806027 0.847961 Cl\n0.576929 0.155226 0.579729 Cl\n0.923071 0.155226 0.579729 Cl\n0.491237 0.625087 0.138263 Cl\n0.008763 0.625087 0.138263 Cl\n0.750000 0.875951 0.929677 Cl\n",
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},
{
"id": "mp-1201008",
"created_at": "2022-09-04T14:39:10.254115Z",
"structure_string": "Cs4 K2 Cr2 C12 N12\n1.0\n8.428039 0.000000 0.000000\n0.000000 7.836629 0.000000\n0.000000 7.703088 11.421672\nCs K Cr C N\n4 2 2 12 12\ndirect\n0.077105 0.278387 0.247468 Cs\n0.422895 0.278387 0.747468 Cs\n0.922895 0.721613 0.752532 Cs\n0.577105 0.721613 0.252532 Cs\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.371791 0.250160 0.463918 C\n0.128209 0.250160 0.963918 C\n0.628209 0.749840 0.536082 C\n0.871791 0.749840 0.036082 C\n0.703797 0.171514 0.453849 C\n0.796203 0.171514 0.953849 C\n0.296203 0.828486 0.546151 C\n0.203797 0.828486 0.046151 C\n0.472095 0.087534 0.330717 C\n0.027905 0.087534 0.830717 C\n0.527905 0.912466 0.669283 C\n0.972095 0.912466 0.169283 C\n0.298297 0.395259 0.442136 N\n0.201703 0.395259 0.942136 N\n0.701703 0.604741 0.557864 N\n0.798297 0.604741 0.057864 N\n0.819273 0.272995 0.425608 N\n0.680727 0.272995 0.925608 N\n0.180727 0.727005 0.574392 N\n0.319273 0.727005 0.074392 N\n0.453189 0.138343 0.233386 N\n0.046811 0.138343 0.733386 N\n0.546811 0.861657 0.766614 N\n0.953189 0.861657 0.266614 N\n",
"nsites": 32,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-Cr-Cs-K-N",
"density": 2.2584951661549524,
"density_atomic": 0.0424193950338759,
"volume": 754.3719087564774,
"volume_molar": 14.196668187254325,
"formula_full": "Cs4 K2 Cr2 C12 N12",
"formula_reduced": "Cs2KCr(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -244.99614567,
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"updated_at": "2021-11-28T01:34:39.279000Z",
"spacegroup": 14
},
{
"id": "mp-1025598",
"created_at": "2022-09-04T14:39:46.371715Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n1.738400 -3.010997 0.000000\n1.738400 3.010997 0.000000\n0.000000 0.000000 32.100303\nTe Mo W Se\n4 1 2 2\ndirect\n0.333333 0.666667 0.404286 Te\n0.666667 0.333333 0.520656 Te\n0.666667 0.333333 0.635981 Te\n0.333333 0.666667 0.289605 Te\n0.666667 0.333333 0.346996 Mo\n0.333333 0.666667 0.115659 W\n0.333333 0.666667 0.578372 W\n0.666667 0.333333 0.064872 Se\n0.666667 0.333333 0.166413 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.593367324154381,
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"volume": 336.04633526037395,
"volume_molar": 22.485759253556925,
"formula_full": "Te4 Mo1 W2 Se2",
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"spacegroup": 156
},
{
"id": "mp-1197574",
"created_at": "2022-09-04T14:39:45.845035Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O88 F4\n1.0\n0.000000 0.000000 -7.089688\n0.000000 -12.865414 0.000000\n-23.107424 0.000000 0.000000\nBa Na Mn Si O F\n12 4 16 24 88 4\ndirect\n0.515753 0.750000 0.496169 Ba\n0.984247 0.750000 0.996169 Ba\n0.484247 0.250000 0.503831 Ba\n0.015753 0.250000 0.003831 Ba\n0.017905 0.990404 0.298626 Ba\n0.482095 0.509596 0.798626 Ba\n0.982095 0.490404 0.701374 Ba\n0.517905 0.009596 0.201374 Ba\n0.982095 0.009596 0.701374 Ba\n0.517905 0.490404 0.201374 Ba\n0.017905 0.509596 0.298626 Ba\n0.482095 0.990404 0.798626 Ba\n0.385358 0.750000 0.093954 Na\n0.114642 0.750000 0.593954 Na\n0.614642 0.250000 0.906046 Na\n0.885358 0.250000 0.406046 Na\n0.505597 0.883960 0.341577 Mn\n0.994403 0.616040 0.841577 Mn\n0.494403 0.383960 0.658423 Mn\n0.005597 0.116040 0.158423 Mn\n0.494403 0.116040 0.658423 Mn\n0.005597 0.383960 0.158423 Mn\n0.505597 0.616040 0.341577 Mn\n0.994403 0.883960 0.841577 Mn\n0.007155 0.878498 0.153329 Mn\n0.492845 0.621502 0.653329 Mn\n0.992845 0.378498 0.846671 Mn\n0.507155 0.121502 0.346671 Mn\n0.992845 0.121502 0.846671 Mn\n0.507155 0.378498 0.346671 Mn\n0.007155 0.621502 0.153329 Mn\n0.492845 0.878498 0.653329 Mn\n0.748972 0.991374 0.438538 Si\n0.751028 0.508626 0.938538 Si\n0.251028 0.491374 0.561462 Si\n0.248972 0.008626 0.061462 Si\n0.251028 0.008626 0.561462 Si\n0.248972 0.491374 0.061462 Si\n0.748972 0.508626 0.438538 Si\n0.751028 0.991374 0.938538 Si\n0.731661 0.750000 0.240463 Si\n0.768339 0.750000 0.740463 Si\n0.268339 0.250000 0.759537 Si\n0.231661 0.250000 0.259537 Si\n0.332115 0.750000 0.238182 Si\n0.167885 0.750000 0.738182 Si\n0.667885 0.250000 0.761818 Si\n0.832115 0.250000 0.261818 Si\n0.193954 0.966125 0.437122 Si\n0.306046 0.533875 0.937122 Si\n0.806046 0.466125 0.562878 Si\n0.693954 0.033875 0.062878 Si\n0.806046 0.033875 0.562878 Si\n0.693954 0.466125 0.062878 Si\n0.193954 0.533875 0.437122 Si\n0.306046 0.966125 0.937122 Si\n0.534393 0.750000 0.199930 O\n0.965607 0.750000 0.699930 O\n0.465607 0.250000 0.800070 O\n0.034393 0.250000 0.300070 O\n0.178158 0.750000 0.186494 O\n0.321842 0.750000 0.686494 O\n0.821842 0.250000 0.813506 O\n0.678158 0.250000 0.313506 O\n0.473923 0.996380 0.080401 O\n0.026077 0.503620 0.580401 O\n0.526077 0.496380 0.919599 O\n0.973923 0.003620 0.419599 O\n0.526077 0.003620 0.919599 O\n0.973923 0.496380 0.419599 O\n0.473923 0.503620 0.080401 O\n0.026077 0.996380 0.580401 O\n0.653185 0.750000 0.309155 O\n0.846815 0.750000 0.809155 O\n0.346815 0.250000 0.690845 O\n0.153185 0.250000 0.190845 O\n0.310012 0.994185 0.376842 O\n0.189988 0.505815 0.876842 O\n0.689988 0.494185 0.623158 O\n0.810012 0.005815 0.123158 O\n0.689988 0.005815 0.623158 O\n0.810012 0.494185 0.123158 O\n0.310012 0.505815 0.376842 O\n0.189988 0.994185 0.876842 O\n0.631096 0.010235 0.310205 O\n0.868904 0.489765 0.810205 O\n0.368904 0.510235 0.689795 O\n0.131096 0.989765 0.189795 O\n0.368904 0.989765 0.689795 O\n0.131096 0.510235 0.189795 O\n0.631096 0.489765 0.310205 O\n0.868904 0.010235 0.810205 O\n0.763805 0.958806 0.007893 O\n0.736195 0.541194 0.507893 O\n0.236195 0.458806 0.992107 O\n0.263805 0.041194 0.492107 O\n0.236195 0.041194 0.992107 O\n0.263805 0.458806 0.492107 O\n0.763805 0.541194 0.007893 O\n0.736195 0.958806 0.507893 O\n0.217702 0.848352 0.455178 O\n0.282298 0.651648 0.955178 O\n0.782298 0.348352 0.544822 O\n0.717702 0.151648 0.044822 O\n0.782298 0.151648 0.544822 O\n0.717702 0.348352 0.044822 O\n0.217702 0.651648 0.455178 O\n0.282298 0.848352 0.955178 O\n0.841767 0.857756 0.224884 O\n0.658233 0.642244 0.724884 O\n0.158233 0.357756 0.775116 O\n0.341767 0.142244 0.275116 O\n0.158233 0.142244 0.775116 O\n0.341767 0.357756 0.275116 O\n0.841767 0.642244 0.224884 O\n0.658233 0.857756 0.724884 O\n0.328672 0.856519 0.278368 O\n0.171328 0.643481 0.778368 O\n0.671328 0.356519 0.721632 O\n0.828672 0.143481 0.221632 O\n0.671328 0.143481 0.721632 O\n0.828672 0.356519 0.221632 O\n0.328672 0.643481 0.278368 O\n0.171328 0.856519 0.778368 O\n0.653239 0.888065 0.408406 O\n0.846761 0.611935 0.908406 O\n0.346761 0.388065 0.591594 O\n0.153239 0.111935 0.091594 O\n0.346761 0.111935 0.591594 O\n0.153239 0.388065 0.091594 O\n0.653239 0.611935 0.408406 O\n0.846761 0.888065 0.908406 O\n0.152179 0.897732 0.081064 O\n0.347821 0.602268 0.581064 O\n0.847821 0.397732 0.918936 O\n0.652179 0.102268 0.418936 O\n0.847821 0.102268 0.918936 O\n0.652179 0.397732 0.418936 O\n0.152179 0.602268 0.081064 O\n0.347821 0.897732 0.581064 O\n0.530526 0.750000 0.002887 O\n0.969474 0.750000 0.502887 O\n0.469474 0.250000 0.997113 O\n0.030526 0.250000 0.497113 O\n0.884312 0.750000 0.115857 F\n0.615688 0.750000 0.615857 F\n0.115688 0.250000 0.884143 F\n0.384312 0.250000 0.384143 F\n",
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"formula_full": "Ba12 Na4 Mn16 Si24 O88 F4",
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{
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"structure_string": "K2 V1 Co6 Cu2 As5 O24\n1.0\n6.935472 0.000000 0.000000\n-2.469765 8.590822 0.000000\n-2.475565 -1.102904 8.522246\nK V Co Cu As O\n2 1 6 2 5 24\ndirect\n0.249793 0.985787 0.014011 K\n0.749811 0.013489 0.986298 K\n0.372398 0.645937 0.878182 V\n0.129592 0.377509 0.061013 Co\n0.368976 0.940575 0.622577 Co\n0.870281 0.622907 0.940553 Co\n0.629928 0.059786 0.377861 Co\n0.249575 0.256472 0.742670 Co\n0.751304 0.741123 0.257772 Co\n0.249962 0.501524 0.497162 Cu\n0.750076 0.497357 0.502929 Cu\n0.749803 0.285663 0.714431 As\n0.250586 0.715090 0.285992 As\n0.127685 0.122323 0.352739 As\n0.627761 0.352627 0.122659 As\n0.871915 0.877291 0.647027 As\n0.818910 0.406602 0.028864 O\n0.680500 0.971234 0.593053 O\n0.175559 0.592921 0.971157 O\n0.319778 0.028472 0.406928 O\n0.382052 0.330833 0.989572 O\n0.117856 0.010160 0.669989 O\n0.622467 0.672165 0.012622 O\n0.881894 0.990664 0.330206 O\n0.975831 0.250521 0.825891 O\n0.523900 0.174100 0.749735 O\n0.025247 0.751100 0.174626 O\n0.476389 0.826269 0.249814 O\n0.625358 0.174467 0.184379 O\n0.874102 0.815664 0.825217 O\n0.375413 0.824665 0.812998 O\n0.126302 0.184463 0.174570 O\n0.236310 0.515848 0.276248 O\n0.264774 0.724216 0.485230 O\n0.763994 0.484902 0.724257 O\n0.736608 0.276417 0.515330 O\n0.185960 0.275657 0.499802 O\n0.311570 0.498855 0.719996 O\n0.814142 0.723868 0.499412 O\n0.685640 0.500478 0.276226 O\n",
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{
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"structure_string": "Dy4 Ti4 O14\n1.0\n-5.074036 -0.154858 -5.175446\n4.919178 -4.919178 0.000000\n-5.228894 -5.228894 0.000000\nDy Ti O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.232363 0.116181 0.133819 O\n0.767637 0.883819 0.866181 O\n0.770917 0.885459 0.364541 O\n0.901659 0.450830 0.799170 O\n0.240644 0.845114 0.868939 O\n0.240644 0.395530 0.390417 O\n0.240644 0.395530 0.868939 O\n0.240644 0.845114 0.390417 O\n0.229083 0.114541 0.635459 O\n0.098341 0.549170 0.200830 O\n0.759356 0.154886 0.131061 O\n0.759356 0.604470 0.609583 O\n0.759356 0.604470 0.131061 O\n0.759356 0.154886 0.609583 O\n",
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{
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"structure_string": "Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n",
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