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{
"id": "mp-778739",
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"structure_string": "Li2 Cu10 P4 O16\n1.0\n5.614063 0.000000 0.000000\n0.116247 6.228471 0.000000\n0.042611 0.047749 10.364946\nLi Cu P O\n2 10 4 16\ndirect\n0.850015 0.997284 0.254095 Li\n0.672294 0.747645 0.500972 Li\n0.775484 0.007482 0.755114 Cu\n0.656554 0.760807 0.997819 Cu\n0.335742 0.743716 0.748499 Cu\n0.352776 0.713159 0.255324 Cu\n0.231267 0.500320 0.011658 Cu\n0.235578 0.496692 0.511982 Cu\n0.351948 0.295031 0.264081 Cu\n0.349365 0.249263 0.749479 Cu\n0.645233 0.259291 0.505948 Cu\n0.653705 0.238625 0.999316 Cu\n0.160264 0.002128 0.002138 P\n0.156640 0.990943 0.492493 P\n0.831840 0.505176 0.745359 P\n0.820798 0.500386 0.251384 P\n0.163560 0.997672 0.343709 O\n0.896856 0.982488 0.543578 O\n0.153083 0.002954 0.852894 O\n0.908207 0.003249 0.064110 O\n0.312486 0.795429 0.542785 O\n0.300451 0.798500 0.052845 O\n0.692456 0.709105 0.796237 O\n0.697441 0.707164 0.308694 O\n0.821740 0.505275 0.102440 O\n0.079269 0.497558 0.305151 O\n0.824535 0.503972 0.596233 O\n0.087715 0.503470 0.799278 O\n0.701086 0.286873 0.300120 O\n0.697404 0.306414 0.801050 O\n0.284000 0.192121 0.549296 O\n0.300207 0.199807 0.053328 O\n",
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{
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"structure_string": "Ba2 Hg1\n1.0\n-2.133911 2.133911 7.631326\n2.133911 -2.133911 7.631326\n2.133911 2.133911 -7.631326\nBa Hg\n2 1\ndirect\n0.369497 0.369497 0.000000 Ba\n0.630503 0.630503 0.000000 Ba\n0.000000 0.000000 0.000000 Hg\n",
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"spacegroup": 139
},
{
"id": "mp-560120",
"created_at": "2022-09-04T14:41:45.317077Z",
"structure_string": "Na4 Pd2 N8 O24\n1.0\n7.964964 0.000000 0.000000\n0.000000 7.238965 0.000000\n0.000000 0.282409 9.155308\nNa Pd N O\n4 2 8 24\ndirect\n0.063641 0.223052 0.382065 Na\n0.936359 0.776948 0.617935 Na\n0.436359 0.223052 0.882065 Na\n0.563641 0.776948 0.117935 Na\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.894875 0.645674 0.277246 N\n0.605125 0.645674 0.777246 N\n0.287073 0.817249 0.435645 N\n0.105125 0.354326 0.722754 N\n0.787073 0.182751 0.064355 N\n0.712927 0.182751 0.564355 N\n0.394875 0.354326 0.222754 N\n0.212927 0.817249 0.935645 N\n0.147375 0.353040 0.862888 O\n0.893153 0.151989 0.160845 O\n0.017001 0.552336 0.320956 O\n0.695039 0.322400 0.469618 O\n0.393153 0.848011 0.339155 O\n0.342558 0.912542 0.952328 O\n0.352625 0.353040 0.362888 O\n0.982999 0.447664 0.679044 O\n0.694398 0.741984 0.856347 O\n0.195039 0.677600 0.030382 O\n0.805602 0.741984 0.356347 O\n0.106847 0.848011 0.839155 O\n0.804961 0.322400 0.969618 O\n0.482999 0.552336 0.820956 O\n0.647375 0.646960 0.637112 O\n0.606847 0.151989 0.660845 O\n0.304961 0.677600 0.530382 O\n0.852625 0.646960 0.137112 O\n0.657442 0.087458 0.047672 O\n0.194398 0.258016 0.643653 O\n0.517001 0.447664 0.179044 O\n0.157442 0.912542 0.452328 O\n0.842558 0.087458 0.547672 O\n0.305602 0.258016 0.143653 O\n",
"nsites": 38,
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"elements": [
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"density": 2.5191885096764026,
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"formula_full": "Na4 Pd2 N8 O24",
"formula_reduced": "Na2Pd(NO3)4",
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"energy": -242.6469342,
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"updated_at": "2021-11-28T01:35:24.486000Z",
"spacegroup": 14
},
{
"id": "mp-1185410",
"created_at": "2022-09-04T14:41:45.322922Z",
"structure_string": "Li1 Re3\n1.0\n0.000000 3.052881 3.052881\n3.052881 0.000000 3.052881\n3.052881 3.052881 0.000000\nLi Re\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Re\n0.250000 0.250000 0.250000 Re\n0.500000 0.500000 0.500000 Re\n",
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"elements": [
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"density": 16.503258235447923,
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"volume": 56.906204955771834,
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"formula_full": "Li1 Re3",
"formula_reduced": "LiRe3",
"formula_anonymous": "AB3",
"energy": -38.41479375,
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"updated_at": "2021-11-28T01:35:24.984000Z",
"spacegroup": 225
},
{
"id": "mp-1198047",
"created_at": "2022-09-04T14:41:45.324620Z",
"structure_string": "K2 Cu6 P6 O16 F12\n1.0\n3.807450 9.639633 0.000000\n-3.807450 9.639633 0.000000\n0.000000 1.763260 7.718006\nK Cu P O F\n2 6 6 16 12\ndirect\n0.657502 0.342498 0.250000 K\n0.342498 0.657502 0.750000 K\n0.870250 0.804935 0.810704 Cu\n0.195065 0.129750 0.689296 Cu\n0.129750 0.195065 0.189296 Cu\n0.804935 0.870250 0.310704 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.875522 0.124478 0.750000 P\n0.124478 0.875522 0.250000 P\n0.846630 0.501340 0.909905 P\n0.498660 0.153370 0.590095 P\n0.153370 0.498660 0.090095 P\n0.501340 0.846630 0.409905 P\n0.915603 0.964583 0.704743 O\n0.035417 0.084397 0.795257 O\n0.084397 0.035417 0.295257 O\n0.964583 0.915603 0.204743 O\n0.796445 0.676024 0.934372 O\n0.323976 0.203555 0.565628 O\n0.203555 0.323976 0.065628 O\n0.676024 0.796445 0.434372 O\n0.893690 0.369700 0.072494 O\n0.630300 0.106310 0.427506 O\n0.106310 0.630300 0.927506 O\n0.369700 0.893690 0.572494 O\n0.984644 0.400856 0.749637 O\n0.599144 0.015356 0.750362 O\n0.015356 0.599144 0.250363 O\n0.400856 0.984644 0.249637 O\n0.652360 0.581079 0.868284 F\n0.418921 0.347640 0.631716 F\n0.347640 0.418921 0.131716 F\n0.581079 0.652360 0.368284 F\n0.987662 0.670806 0.571981 F\n0.329194 0.012338 0.928019 F\n0.012338 0.329194 0.428019 F\n0.670806 0.987662 0.071981 F\n0.763966 0.290853 0.602039 F\n0.709147 0.236034 0.897961 F\n0.236034 0.709147 0.397961 F\n0.290853 0.763966 0.102039 F\n",
"nsites": 42,
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"formula_full": "K2 Cu6 P6 O16 F12",
"formula_reduced": "KCu3P3(O4F3)2",
"formula_anonymous": "AB3C3D6E8",
"energy": -258.80293338,
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},
{
"id": "mp-38728",
"created_at": "2022-09-04T14:41:45.420695Z",
"structure_string": "Sr2 Er4 S8\n1.0\n-4.246571 4.246571 4.239007\n4.246571 -4.246571 4.239007\n4.246571 4.246571 -4.239007\nSr Er S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.006866 0.375000 0.131866 Er\n0.243134 0.875000 0.868134 Er\n0.625000 0.756866 0.631866 Er\n0.125000 0.993134 0.368134 Er\n0.505290 0.105652 0.745069 S\n0.889417 0.644348 0.899638 S\n0.355652 0.255290 0.245069 S\n0.239779 0.494710 0.600362 S\n0.360583 0.760220 0.254931 S\n0.894348 0.639417 0.399638 S\n0.744710 0.989779 0.100362 S\n0.010220 0.110583 0.754931 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.977987959342672,
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"volume": 305.7742462495704,
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"formula_full": "Sr2 Er4 S8",
"formula_reduced": "Sr(ErS2)2",
"formula_anonymous": "AB2C4",
"energy": -87.27046722,
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"spacegroup": 122
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{
"id": "mp-1173230",
"created_at": "2022-09-04T14:41:56.957003Z",
"structure_string": "Sr6 La14 Ti3 Mn17 O60\n1.0\n4.827865 -0.022056 2.733801\n1.575090 4.578396 2.729776\n-0.114749 -0.128810 55.668889\nSr La Ti Mn O\n6 14 3 17 60\ndirect\n0.256637 0.252670 0.023219 Sr\n0.248216 0.254585 0.123781 Sr\n0.246500 0.241846 0.626789 Sr\n0.248504 0.252111 0.725313 Sr\n0.250921 0.252863 0.824279 Sr\n0.250104 0.255935 0.923256 Sr\n0.250025 0.254101 0.225389 La\n0.751009 0.748614 0.073124 La\n0.249180 0.253041 0.325625 La\n0.756734 0.761342 0.172483 La\n0.247144 0.246232 0.426095 La\n0.749377 0.748811 0.276135 La\n0.242078 0.243516 0.527489 La\n0.748840 0.751681 0.375706 La\n0.747857 0.746231 0.476263 La\n0.742585 0.739101 0.578096 La\n0.748828 0.745488 0.676095 La\n0.750732 0.750751 0.774628 La\n0.749821 0.756740 0.873414 La\n0.759214 0.754306 0.971939 La\n0.003612 0.999574 0.999000 Ti\n0.004649 0.005302 0.098201 Ti\n0.003802 0.997073 0.200034 Ti\n0.507935 0.499058 0.048892 Mn\n0.495566 0.507314 0.149678 Mn\n0.997783 0.001029 0.400243 Mn\n0.500095 0.505950 0.249876 Mn\n0.996346 0.998044 0.500579 Mn\n0.499030 0.502177 0.350182 Mn\n0.998202 0.004722 0.299901 Mn\n0.498902 0.496897 0.450470 Mn\n0.501520 0.493019 0.550643 Mn\n0.001256 0.002188 0.799629 Mn\n0.497308 0.493674 0.650837 Mn\n0.995195 0.995507 0.601008 Mn\n0.998890 0.007392 0.898925 Mn\n0.500787 0.502481 0.750033 Mn\n0.998884 0.998797 0.700352 Mn\n0.498408 0.503403 0.849581 Mn\n0.502087 0.503124 0.948988 Mn\n0.178264 0.320453 0.075592 O\n0.335520 0.732119 0.018311 O\n0.222678 0.823029 0.070655 O\n0.779098 0.157090 0.031091 O\n0.182044 0.309319 0.176245 O\n0.689525 0.264548 0.080086 O\n0.293337 0.778937 0.117429 O\n0.808332 0.692680 0.026147 O\n0.250021 0.793712 0.170185 O\n0.736227 0.205778 0.131743 O\n0.185891 0.329344 0.273519 O\n0.695833 0.221663 0.183638 O\n0.334281 0.748097 0.216387 O\n0.794256 0.710260 0.126738 O\n0.237658 0.838132 0.267985 O\n0.776516 0.156311 0.231590 O\n0.180496 0.329518 0.374242 O\n0.676079 0.258379 0.282173 O\n0.320343 0.752711 0.317654 O\n0.829761 0.677099 0.225153 O\n0.245774 0.830560 0.368082 O\n0.754562 0.172996 0.331863 O\n0.181014 0.322407 0.474015 O\n0.678483 0.250078 0.382494 O\n0.318112 0.754683 0.417880 O\n0.819773 0.673320 0.324616 O\n0.245391 0.821133 0.468505 O\n0.750871 0.171697 0.432213 O\n0.187089 0.315015 0.573478 O\n0.679438 0.246787 0.482490 O\n0.315172 0.752339 0.518312 O\n0.818693 0.671384 0.424831 O\n0.253992 0.808466 0.569095 O\n0.747653 0.173952 0.532224 O\n0.184433 0.307255 0.675226 O\n0.706471 0.247453 0.579699 O\n0.305689 0.743409 0.619508 O\n0.815138 0.676557 0.524162 O\n0.247620 0.791707 0.670935 O\n0.747008 0.184535 0.631373 O\n0.191905 0.314934 0.774804 O\n0.703800 0.246133 0.679746 O\n0.310829 0.752418 0.718950 O\n0.795523 0.698400 0.624074 O\n0.253810 0.799382 0.770213 O\n0.750489 0.192455 0.730969 O\n0.183548 0.317669 0.874789 O\n0.708380 0.254847 0.779299 O\n0.311860 0.748653 0.818865 O\n0.798085 0.704681 0.725063 O\n0.242720 0.798388 0.870264 O\n0.754000 0.190142 0.830517 O\n0.193652 0.301197 0.975826 O\n0.696127 0.253033 0.879341 O\n0.296553 0.764461 0.918735 O\n0.794227 0.706905 0.825266 O\n0.258564 0.785801 0.970955 O\n0.739933 0.199346 0.931273 O\n0.720639 0.227148 0.980691 O\n0.792251 0.702404 0.926623 O\n",
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"elements": [
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"formula_full": "Sr6 La14 Ti3 Mn17 O60",
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{
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"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.081003 5.331707 6.550940\n3.100755 5.205197 -6.439138\n-6.250970 -0.082029 -6.522890\nMg Ag Pb O\n1 14 6 18\ndirect\n0.388847 0.619649 0.380639 Mg\n0.827721 0.178520 0.648369 Ag\n0.161157 0.320348 0.830146 Ag\n0.685204 0.851031 0.828528 Ag\n0.489727 0.987559 0.506962 Ag\n0.088627 0.911419 0.941231 Ag\n0.217182 0.775657 0.749147 Ag\n0.403013 0.607159 0.701449 Ag\n0.616697 0.393709 0.411520 Ag\n0.748260 0.237140 0.242515 Ag\n0.911938 0.077438 0.058735 Ag\n0.020771 0.514304 0.504660 Ag\n0.836331 0.663912 0.164016 Ag\n0.154818 0.845755 0.317899 Ag\n0.507330 0.446605 0.051478 Ag\n0.495731 0.178377 0.815746 Pb\n0.829696 0.506260 0.821773 Pb\n0.166079 0.174407 0.488858 Pb\n0.828353 0.836129 0.493116 Pb\n0.149395 0.475407 0.143743 Pb\n0.512227 0.869079 0.129113 Pb\n0.766622 0.232772 0.835096 O\n0.564761 0.442654 0.823474 O\n0.894189 0.114286 0.471846 O\n0.223292 0.138617 0.762930 O\n0.866033 0.781844 0.767433 O\n0.480772 0.907630 0.861275 O\n0.104107 0.516238 0.882627 O\n0.435030 0.190079 0.551559 O\n0.823134 0.564627 0.556163 O\n0.522663 0.138244 0.072871 O\n0.204427 0.448855 0.445443 O\n0.892179 0.480949 0.091544 O\n0.557257 0.793167 0.465734 O\n0.118451 0.215222 0.225940 O\n0.783368 0.852808 0.228559 O\n0.424566 0.526057 0.217399 O\n0.099016 0.904781 0.507317 O\n0.239025 0.743313 0.179134 O\n",
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