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{
"id": "mp-1247350",
"created_at": "2022-09-04T14:40:22.470805Z",
"structure_string": "Li24 Ru8 N16\n1.0\n8.448944 0.000000 0.000000\n5.632629 7.965741 0.000000\n-5.632629 3.982870 6.898533\nLi Ru N\n24 8 16\ndirect\n0.226973 0.035366 0.988620 Li\n0.773027 0.762339 0.511380 Li\n0.773027 0.464634 0.761647 Li\n0.226973 0.737661 0.738353 Li\n0.249734 0.761647 0.273719 Li\n0.750266 0.738353 0.023986 Li\n0.249734 0.988620 0.476014 Li\n0.750266 0.511380 0.226281 Li\n0.702295 0.023986 0.737661 Li\n0.702295 0.273719 0.464634 Li\n0.297705 0.226281 0.762339 Li\n0.297705 0.476014 0.035366 Li\n0.773027 0.964634 0.011380 Li\n0.226973 0.237661 0.488620 Li\n0.226973 0.535366 0.238353 Li\n0.773027 0.262339 0.261647 Li\n0.750266 0.238353 0.726281 Li\n0.249734 0.261647 0.976014 Li\n0.750266 0.011380 0.523986 Li\n0.249734 0.488620 0.773719 Li\n0.297705 0.976014 0.262339 Li\n0.297705 0.726281 0.535366 Li\n0.702295 0.773719 0.237661 Li\n0.702295 0.523986 0.964634 Li\n0.230948 0.000000 0.730948 Ru\n0.769052 0.730948 0.769052 Ru\n0.769052 0.500000 0.500000 Ru\n0.230948 0.769052 0.000000 Ru\n0.769052 0.000000 0.269052 Ru\n0.230948 0.269052 0.230948 Ru\n0.230948 0.500000 0.500000 Ru\n0.769052 0.230948 0.000000 Ru\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.980225 0.750000 N\n0.500000 0.519775 0.250000 N\n0.000000 0.250000 0.730225 N\n0.000000 0.750000 0.769775 N\n0.539550 0.730225 0.519775 N\n0.460450 0.769775 0.980225 N\n0.500000 0.019775 0.250000 N\n0.500000 0.480225 0.750000 N\n0.000000 0.750000 0.269775 N\n0.000000 0.250000 0.230225 N\n0.460450 0.269775 0.480225 N\n0.539550 0.230225 0.019775 N\n",
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"formula_full": "Li24 Ru8 N16",
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{
"id": "mp-1205173",
"created_at": "2022-09-04T14:40:32.938019Z",
"structure_string": "Re8 P12 N8 Cl60 O12\n1.0\n12.142017 0.000000 0.000000\n1.189618 12.728572 0.000000\n5.484898 5.549777 18.099908\nRe P N Cl O\n8 12 8 60 12\ndirect\n0.823168 0.954086 0.117338 Re\n0.176832 0.045914 0.882662 Re\n0.097550 0.105906 0.063588 Re\n0.902450 0.894094 0.936412 Re\n0.379759 0.555887 0.401333 Re\n0.620241 0.444113 0.598667 Re\n0.656582 0.408913 0.412749 Re\n0.343418 0.591087 0.587251 Re\n0.742216 0.997989 0.303847 P\n0.257784 0.002011 0.696153 P\n0.396402 0.220752 0.021296 P\n0.603598 0.779248 0.978704 P\n0.097591 0.694297 0.390483 P\n0.902409 0.305703 0.609517 P\n0.686392 0.419294 0.213237 P\n0.313608 0.580706 0.786763 P\n0.799094 0.504565 0.859788 P\n0.200906 0.495435 0.140212 P\n0.790198 0.903985 0.621514 P\n0.209802 0.096015 0.378486 P\n0.849170 0.923122 0.035367 N\n0.150830 0.076878 0.964633 N\n0.972536 0.034730 0.092115 N\n0.027464 0.965270 0.907885 N\n0.492820 0.514556 0.598900 N\n0.507180 0.485444 0.401100 N\n0.644561 0.423617 0.497958 N\n0.355439 0.576383 0.502042 N\n0.739830 0.127865 0.082458 Cl\n0.260170 0.872135 0.917542 Cl\n0.643557 0.878545 0.177579 Cl\n0.356443 0.121455 0.822421 Cl\n0.907626 0.797765 0.181100 Cl\n0.092374 0.202235 0.818900 Cl\n0.719448 0.847861 0.374729 Cl\n0.280552 0.152139 0.625271 Cl\n0.826227 0.081404 0.343288 Cl\n0.173773 0.918596 0.656712 Cl\n0.585287 0.064934 0.314938 Cl\n0.414713 0.935066 0.685062 Cl\n0.218723 0.961660 0.106188 Cl\n0.781277 0.038340 0.893812 Cl\n0.085516 0.165381 0.165298 Cl\n0.914484 0.834619 0.834702 Cl\n0.033504 0.276693 0.002938 Cl\n0.966496 0.723307 0.997062 Cl\n0.450032 0.375879 0.987164 Cl\n0.549968 0.624121 0.012836 Cl\n0.514199 0.147052 0.958250 Cl\n0.485801 0.852948 0.041750 Cl\n0.418465 0.159577 0.122424 Cl\n0.581535 0.840423 0.877576 Cl\n0.258260 0.404352 0.457931 Cl\n0.741740 0.595648 0.542069 Cl\n0.549568 0.265922 0.648789 Cl\n0.450432 0.734078 0.351211 Cl\n0.357245 0.560595 0.287277 Cl\n0.642755 0.439405 0.712723 Cl\n0.000055 0.575274 0.394008 Cl\n0.999945 0.424726 0.605992 Cl\n0.999269 0.220944 0.544774 Cl\n0.000731 0.779056 0.455226 Cl\n0.878284 0.204660 0.711981 Cl\n0.121716 0.795340 0.288019 Cl\n0.744927 0.574915 0.339068 Cl\n0.255073 0.425085 0.660932 Cl\n0.564644 0.240277 0.451200 Cl\n0.435356 0.759723 0.548800 Cl\n0.834101 0.321177 0.393048 Cl\n0.165899 0.678823 0.606952 Cl\n0.826933 0.344407 0.168715 Cl\n0.173067 0.655593 0.831285 Cl\n0.710805 0.578538 0.160783 Cl\n0.289195 0.421462 0.839217 Cl\n0.561505 0.375513 0.180022 Cl\n0.438495 0.624487 0.819978 Cl\n0.791586 0.341081 0.880570 Cl\n0.208414 0.658919 0.119430 Cl\n0.858196 0.521548 0.941534 Cl\n0.141804 0.478452 0.058466 Cl\n0.931089 0.551716 0.769604 Cl\n0.068911 0.448284 0.230396 Cl\n0.721441 0.974524 0.536314 Cl\n0.278559 0.025476 0.463686 Cl\n0.728457 0.998598 0.688910 Cl\n0.271543 0.001402 0.311090 Cl\n0.705292 0.762096 0.674368 Cl\n0.294708 0.237904 0.325632 Cl\n0.802773 0.001478 0.226469 O\n0.197227 0.998522 0.773531 O\n0.278069 0.210779 0.016535 O\n0.721931 0.789221 0.983465 O\n0.204662 0.654236 0.412943 O\n0.795338 0.345764 0.587057 O\n0.659627 0.390797 0.294890 O\n0.340373 0.609203 0.705110 O\n0.690988 0.563835 0.853674 O\n0.309012 0.436165 0.146326 O\n0.915441 0.892362 0.600685 O\n0.084559 0.107638 0.399315 O\n",
"nsites": 100,
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"elements": [
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"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-Re",
"density": 2.548116895624373,
"density_atomic": 0.035748112211154405,
"volume": 2797.350512086544,
"volume_molar": 16.84603853884325,
"formula_full": "Re8 P12 N8 Cl60 O12",
"formula_reduced": "Re2P3N2(Cl5O)3",
"formula_anonymous": "A2B2C3D3E15",
"energy": -532.7000614,
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"updated_at": "2021-11-28T01:34:54.084000Z",
"spacegroup": 2
},
{
"id": "mp-4439",
"created_at": "2022-09-04T14:39:59.752803Z",
"structure_string": "Pr1 Si2 Ni2\n1.0\n-2.034978 2.034978 4.820272\n2.034978 -2.034978 4.820272\n2.034978 2.034978 -4.820272\nPr Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.630957 0.630957 0.000000 Si\n0.369043 0.369043 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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"volume": 79.84559723351254,
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"formula_full": "Pr1 Si2 Ni2",
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"energy": -31.01475302,
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{
"id": "mp-645690",
"created_at": "2022-09-04T14:40:18.247100Z",
"structure_string": "Eu4 Dy8 Se16\n1.0\n4.141350 0.000000 0.000000\n0.000000 12.527249 0.000000\n0.000000 0.000000 14.957657\nEu Dy Se\n4 8 16\ndirect\n0.250000 0.758206 0.335852 Eu\n0.750000 0.741794 0.835852 Eu\n0.250000 0.258206 0.164148 Eu\n0.750000 0.241794 0.664148 Eu\n0.250000 0.418471 0.901271 Dy\n0.750000 0.066692 0.889828 Dy\n0.750000 0.581529 0.098729 Dy\n0.750000 0.081529 0.401271 Dy\n0.250000 0.433308 0.389828 Dy\n0.250000 0.918471 0.598729 Dy\n0.750000 0.566692 0.610172 Dy\n0.250000 0.933308 0.110172 Dy\n0.250000 0.207475 0.823823 Se\n0.250000 0.523777 0.215954 Se\n0.250000 0.023777 0.284046 Se\n0.250000 0.132792 0.529739 Se\n0.750000 0.976223 0.715954 Se\n0.750000 0.792525 0.176177 Se\n0.750000 0.089287 0.079187 Se\n0.750000 0.867208 0.470261 Se\n0.750000 0.589287 0.420813 Se\n0.250000 0.410713 0.579187 Se\n0.250000 0.910713 0.920813 Se\n0.750000 0.367208 0.029739 Se\n0.250000 0.632792 0.970261 Se\n0.750000 0.292525 0.323823 Se\n0.750000 0.476223 0.784046 Se\n0.250000 0.707475 0.676177 Se\n",
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"formula_full": "Eu4 Dy8 Se16",
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{
"id": "mp-1221034",
"created_at": "2022-09-04T14:40:14.511238Z",
"structure_string": "Na3 Gd3 F12\n1.0\n6.115860 0.000000 0.000000\n3.028412 6.383424 0.000000\n3.039721 2.206827 5.993968\nNa Gd F\n3 3 12\ndirect\n0.660001 0.511957 0.137926 Na\n0.666240 0.030254 0.655538 Na\n0.329903 0.422192 0.912560 Na\n0.002011 0.000172 0.998238 Gd\n0.998227 0.500135 0.501679 Gd\n0.336835 0.920180 0.409581 Gd\n0.363656 0.546410 0.493293 F\n0.366416 0.000705 0.035582 F\n0.596308 0.712390 0.652943 F\n0.598137 0.161567 0.201871 F\n0.043505 0.828526 0.766416 F\n0.040730 0.274583 0.321995 F\n0.247799 0.627299 0.126312 F\n0.272292 0.131011 0.625280 F\n0.987502 0.380160 0.878607 F\n0.982713 0.885201 0.379603 F\n0.754539 0.737354 0.232380 F\n0.753187 0.250904 0.749195 F\n",
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"volume": 234.005274978732,
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"formula_full": "Na3 Gd3 F12",
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{
"id": "mp-1212683",
"created_at": "2022-09-04T14:40:25.338065Z",
"structure_string": "Eu4 Mg4 Ag4\n1.0\n4.608638 0.000000 0.000000\n0.000000 7.748944 0.000000\n0.000000 0.000000 8.922399\nEu Mg Ag\n4 4 4\ndirect\n0.250000 0.533155 0.178126 Eu\n0.750000 0.466845 0.821874 Eu\n0.750000 0.966845 0.678126 Eu\n0.250000 0.033155 0.321874 Eu\n0.250000 0.639157 0.560184 Mg\n0.750000 0.360843 0.439816 Mg\n0.750000 0.860843 0.060184 Mg\n0.250000 0.139157 0.939816 Mg\n0.250000 0.771864 0.875563 Ag\n0.750000 0.228136 0.124437 Ag\n0.750000 0.728136 0.375563 Ag\n0.250000 0.271864 0.624437 Ag\n",
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],
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"density": 5.922982178803209,
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"volume": 318.6374070567763,
"volume_molar": 15.990660972477702,
"formula_full": "Eu4 Mg4 Ag4",
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"formula_anonymous": "ABC",
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{
"id": "mp-1176044",
"created_at": "2022-09-04T14:40:25.828656Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.132206 0.000000 0.000000\n0.021128 5.856188 0.000000\n1.740434 0.057123 9.545574\nLi Mn Co O\n9 2 5 16\ndirect\n0.500237 0.250524 0.003510 Li\n0.250261 0.490548 0.250673 Li\n0.502367 0.753231 0.002247 Li\n0.248449 0.007570 0.249648 Li\n0.752336 0.000663 0.749337 Li\n0.747628 0.499706 0.751613 Li\n0.998027 0.749450 0.498871 Li\n0.999426 0.246814 0.495636 Li\n0.749408 0.247307 0.249371 Li\n0.001513 0.004710 0.003827 Mn\n0.495866 0.998162 0.495785 Mn\n0.514742 0.493714 0.488833 Co\n0.250805 0.746520 0.750883 Co\n0.992572 0.499341 0.009880 Co\n0.749514 0.753401 0.249885 Co\n0.249600 0.253478 0.748455 Co\n0.347548 0.010864 0.873441 O\n0.123189 0.240032 0.114740 O\n0.356332 0.503602 0.874062 O\n0.123833 0.765862 0.115654 O\n0.598600 0.758152 0.621943 O\n0.612408 0.234163 0.614949 O\n0.849408 0.512348 0.375905 O\n0.835163 0.983066 0.376846 O\n0.654910 0.520008 0.126397 O\n0.375581 0.758272 0.384487 O\n0.663305 0.989832 0.121005 O\n0.376490 0.236956 0.385384 O\n0.886748 0.242666 0.884866 O\n0.900763 0.764047 0.878054 O\n0.151460 0.995969 0.622566 O\n0.141510 0.489025 0.631248 O\n",
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"density": 4.184727043461813,
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"volume": 286.89378431917027,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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{
"id": "mp-1065846",
"created_at": "2022-09-04T14:40:21.135612Z",
"structure_string": "Zr2 Br2\n1.0\n1.774475 3.049985 0.000000\n-1.774475 3.049985 0.000000\n0.000000 2.694846 9.747833\nZr Br\n2 2\ndirect\n0.279555 0.279555 0.620513 Zr\n0.720445 0.720445 0.379487 Zr\n0.858452 0.858452 0.816416 Br\n0.141548 0.141548 0.183584 Br\n",
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"formula_full": "Zr2 Br2",
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{
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