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{
"id": "mp-754812",
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"structure_string": "Al4 O6\n1.0\n1.599820 5.131705 0.000000\n-1.599820 5.131705 0.000000\n0.000000 2.126782 6.950086\nAl O\n4 6\ndirect\n0.906626 0.906626 0.906443 Al\n0.249918 0.249918 0.656664 Al\n0.093374 0.093374 0.093557 Al\n0.750082 0.750082 0.343336 Al\n0.089837 0.089837 0.843736 O\n0.654852 0.654852 0.146904 O\n0.345148 0.345148 0.853096 O\n0.817594 0.817594 0.568826 O\n0.182406 0.182406 0.431174 O\n0.910163 0.910163 0.156264 O\n",
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{
"id": "mp-768498",
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"structure_string": "Cr14 Ni40 Mo6\n1.0\n-3.623274 -5.034998 0.000032\n-3.623414 5.035099 0.000473\n1.812966 1.257911 -18.824254\nCr Ni Mo\n14 40 6\ndirect\n0.799780 0.600237 0.799892 Cr\n0.300103 0.099790 0.799976 Cr\n0.549173 0.849215 0.799947 Cr\n0.050856 0.350643 0.799897 Cr\n0.596505 0.204370 0.600345 Cr\n0.350011 0.449555 0.600389 Cr\n0.103290 0.696144 0.600445 Cr\n0.899993 0.300463 0.400662 Cr\n0.654369 0.544596 0.400638 Cr\n0.146690 0.054942 0.400633 Cr\n0.449873 0.150177 0.199976 Cr\n0.495526 0.503295 0.999055 Cr\n0.004029 0.996325 0.999115 Cr\n0.249653 0.750557 0.999051 Cr\n0.400342 0.466259 0.733224 Ni\n0.900558 0.966767 0.734766 Ni\n0.149301 0.717393 0.733290 Ni\n0.650288 0.216027 0.732969 Ni\n0.204057 0.067681 0.532705 Ni\n0.446338 0.814715 0.534347 Ni\n0.951700 0.320351 0.532616 Ni\n0.697142 0.563560 0.532720 Ni\n0.501978 0.170385 0.333143 Ni\n0.247736 0.413324 0.334784 Ni\n0.755124 0.918202 0.334445 Ni\n0.996357 0.664817 0.334895 Ni\n0.548388 0.512193 0.130879 Ni\n0.052114 0.017856 0.130904 Ni\n0.299975 0.769886 0.130641 Ni\n0.795852 0.265581 0.132505 Ni\n0.345758 0.114568 0.932436 Ni\n0.103389 0.368348 0.932193 Ni\n0.597921 0.862404 0.932153 Ni\n0.851607 0.620287 0.932107 Ni\n0.748240 0.579821 0.667489 Ni\n0.254164 0.085364 0.667510 Ni\n0.496523 0.831635 0.667735 Ni\n0.002099 0.337370 0.667407 Ni\n0.552821 0.186880 0.467300 Ni\n0.804118 0.935362 0.466171 Ni\n0.298254 0.429605 0.467685 Ni\n0.045932 0.682148 0.467700 Ni\n0.847568 0.282675 0.269468 Ni\n0.599391 0.530743 0.269082 Ni\n0.105089 0.034185 0.269118 Ni\n0.351375 0.787169 0.267457 Ni\n0.901447 0.637037 0.065224 Ni\n0.396461 0.131555 0.066950 Ni\n0.648296 0.878530 0.065351 Ni\n0.152927 0.385824 0.065347 Ni\n0.699216 0.233262 0.865062 Ni\n0.450729 0.482616 0.866605 Ni\n0.949561 0.983965 0.866951 Ni\n0.199704 0.733768 0.866645 Ni\n0.850975 0.950022 0.600423 Mo\n0.399883 0.800347 0.400813 Mo\n0.949703 0.650224 0.199939 Mo\n0.694506 0.905364 0.199926 Mo\n0.206133 0.393952 0.199984 Mo\n0.749115 0.249668 0.998914 Mo\n",
"nsites": 60,
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"elements": [
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"Ni",
"Mo"
],
"chemical_system": "Cr-Mo-Ni",
"density": 8.827542312135732,
"density_atomic": 0.08735583077442884,
"volume": 686.8459662976893,
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"formula_full": "Cr14 Ni40 Mo6",
"formula_reduced": "Cr7Ni20Mo3",
"formula_anonymous": "A3B7C20",
"energy": -433.43698176,
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"updated_at": "2021-11-28T01:39:48.241000Z",
"spacegroup": 1
},
{
"id": "mp-570158",
"created_at": "2022-09-04T14:48:29.690886Z",
"structure_string": "K2 Rb6 Cd2 Cl12\n1.0\n6.298503 -6.368784 0.000000\n6.298503 6.368784 0.000000\n-0.141347 0.000000 8.956147\nK Rb Cd Cl\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.372312 0.127688 0.750000 Rb\n0.127688 0.750000 0.372312 Rb\n0.750000 0.372312 0.127688 Rb\n0.627688 0.872312 0.250000 Rb\n0.250000 0.627688 0.872312 Rb\n0.872312 0.250000 0.627688 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.950020 0.075970 0.288944 Cl\n0.075970 0.288944 0.950020 Cl\n0.288944 0.950020 0.075970 Cl\n0.575970 0.450020 0.788944 Cl\n0.788944 0.575970 0.450020 Cl\n0.450020 0.788944 0.575970 Cl\n0.211056 0.424030 0.549980 Cl\n0.424030 0.549980 0.211056 Cl\n0.549980 0.211056 0.424030 Cl\n0.924030 0.711056 0.049980 Cl\n0.049980 0.924030 0.711056 Cl\n0.711056 0.049980 0.924030 Cl\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Cd-Cl-K-Rb",
"density": 2.868582062419173,
"density_atomic": 0.030618055897357586,
"volume": 718.5302709535733,
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"formula_full": "K2 Rb6 Cd2 Cl12",
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"updated_at": "2021-11-28T01:39:46.518000Z",
"spacegroup": 167
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{
"id": "mp-604594",
"created_at": "2022-09-04T14:48:29.691541Z",
"structure_string": "Ce4 In10 Pd8\n1.0\n4.667423 0.000000 0.000000\n0.000000 9.722807 0.000000\n0.000000 2.338836 10.380287\nCe In Pd\n4 10 8\ndirect\n0.250000 0.326259 0.703368 Ce\n0.750000 0.673741 0.296632 Ce\n0.250000 0.224436 0.110842 Ce\n0.750000 0.775564 0.889158 Ce\n0.750000 0.082607 0.653116 In\n0.250000 0.832893 0.649919 In\n0.750000 0.422572 0.921026 In\n0.750000 0.167107 0.350081 In\n0.750000 0.594007 0.640126 In\n0.250000 0.881920 0.074981 In\n0.250000 0.577428 0.078974 In\n0.250000 0.917393 0.346884 In\n0.750000 0.118080 0.925019 In\n0.250000 0.405993 0.359874 In\n0.250000 0.016780 0.815100 Pd\n0.250000 0.122751 0.503557 Pd\n0.750000 0.426178 0.183886 Pd\n0.750000 0.877249 0.496443 Pd\n0.750000 0.983220 0.184900 Pd\n0.750000 0.371039 0.512701 Pd\n0.250000 0.573822 0.816114 Pd\n0.250000 0.628961 0.487299 Pd\n",
"nsites": 22,
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"elements": [
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"formula_full": "Ce4 In10 Pd8",
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"updated_at": "2021-11-28T01:39:43.870000Z",
"spacegroup": 11
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{
"id": "mp-1043585",
"created_at": "2022-09-04T14:48:29.692230Z",
"structure_string": "Ca2 Bi4 P4 O20\n1.0\n0.000000 6.524772 8.222242\n4.033606 0.000000 8.222242\n4.033606 6.524772 0.000000\nCa Bi P O\n2 4 4 20\ndirect\n0.504216 0.995784 0.995784 Ca\n0.254216 0.745784 0.745784 Ca\n0.877097 0.380892 0.383970 Bi\n0.358041 0.383970 0.380892 Bi\n0.869108 0.372903 0.891959 Bi\n0.866030 0.891959 0.372903 Bi\n0.046105 0.557078 0.953484 P\n0.692922 0.203895 0.806667 P\n0.443333 0.953484 0.557078 P\n0.296516 0.806667 0.203895 P\n0.552709 0.728133 0.482401 O\n0.660650 0.192851 0.322547 O\n0.301231 0.689123 0.387383 O\n0.767599 0.013243 0.697291 O\n0.222093 0.053279 0.749659 O\n0.431208 0.072555 0.375062 O\n0.057149 0.589350 0.426048 O\n0.823952 0.322546 0.192851 O\n0.927453 0.426048 0.589350 O\n0.196721 0.027907 0.275030 O\n0.236757 0.482401 0.728133 O\n0.500341 0.275030 0.027907 O\n0.974970 0.749659 0.053279 O\n0.177445 0.818792 0.128826 O\n0.121174 0.375062 0.072555 O\n0.874938 0.128826 0.818792 O\n0.862617 0.627738 0.948769 O\n0.622262 0.387383 0.689123 O\n0.521867 0.697291 0.013243 O\n0.560877 0.948769 0.627738 O\n",
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"density": 5.2179074753244725,
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"volume": 432.7918415039014,
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"formula_full": "Ca2 Bi4 P4 O20",
"formula_reduced": "CaBi2(PO5)2",
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{
"id": "mp-1378105",
"created_at": "2022-09-04T14:48:29.695401Z",
"structure_string": "Zn4 Bi4 O12\n1.0\n5.590447 0.000000 0.000000\n0.000000 5.651786 0.000000\n0.000000 5.434539 8.417044\nZn Bi O\n4 4 12\ndirect\n0.020379 0.773555 0.248015 Zn\n0.479621 0.773555 0.748015 Zn\n0.520379 0.226445 0.251985 Zn\n0.979621 0.226445 0.751985 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.627522 0.128712 0.733951 O\n0.872478 0.128712 0.233951 O\n0.127522 0.871288 0.766049 O\n0.372478 0.871288 0.266049 O\n0.354589 0.243296 0.425057 O\n0.168775 0.553573 0.585108 O\n0.854589 0.756704 0.074943 O\n0.668775 0.446427 0.914892 O\n0.331225 0.553573 0.085108 O\n0.145411 0.243296 0.925057 O\n0.645411 0.756704 0.574943 O\n0.831225 0.446427 0.414892 O\n",
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"volume": 265.9450071380185,
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"formula_full": "Zn4 Bi4 O12",
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{
"id": "mp-754507",
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"structure_string": "Ni6 O1 F11\n1.0\n3.307948 -3.333008 0.000000\n3.307948 3.333008 0.000000\n0.000000 0.000000 9.334448\nNi O F\n6 1 11\ndirect\n0.000122 0.000122 0.500000 Ni\n0.005358 0.005358 0.162708 Ni\n0.005358 0.005358 0.837292 Ni\n0.486681 0.486681 0.000000 Ni\n0.502801 0.502801 0.666714 Ni\n0.502801 0.502801 0.333286 Ni\n0.192971 0.192971 0.000000 O\n0.197909 0.197909 0.666970 F\n0.197909 0.197909 0.333030 F\n0.302597 0.695313 0.833429 F\n0.302597 0.695313 0.166571 F\n0.304681 0.697566 0.500000 F\n0.695313 0.302597 0.833429 F\n0.695313 0.302597 0.166571 F\n0.697566 0.304681 0.500000 F\n0.807853 0.807853 0.670028 F\n0.794289 0.794289 0.000000 F\n0.807853 0.807853 0.329972 F\n",
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"density": 4.656056998049187,
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"volume": 205.83236608486237,
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"formula_full": "Ni6 O1 F11",
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{
"id": "mp-758187",
"created_at": "2022-09-04T14:48:29.701116Z",
"structure_string": "Li8 Ni6 Sn4 O20\n1.0\n6.652362 0.000000 0.000000\n-0.100340 8.001774 0.000000\n-3.257386 -0.736057 7.336504\nLi Ni Sn O\n8 6 4 20\ndirect\n0.120773 0.692936 0.812838 Li\n0.811418 0.604733 0.395556 Li\n0.249954 0.758158 0.478636 Li\n0.750046 0.241842 0.521364 Li\n0.188582 0.395267 0.604444 Li\n0.879227 0.307064 0.187162 Li\n0.330504 0.096085 0.411724 Li\n0.669496 0.903915 0.588276 Li\n0.946637 0.657931 0.098015 Ni\n0.053363 0.342069 0.901985 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.453907 0.152252 0.098056 Ni\n0.546093 0.847748 0.901944 Ni\n0.345993 0.457882 0.297121 Sn\n0.654007 0.542118 0.702879 Sn\n0.829362 0.949521 0.301688 Sn\n0.170638 0.050479 0.698312 Sn\n0.784549 0.454182 0.965702 O\n0.932624 0.455020 0.679411 O\n0.067376 0.544980 0.320589 O\n0.395914 0.610198 0.777610 O\n0.541397 0.661771 0.467927 O\n0.215451 0.545818 0.034298 O\n0.913718 0.131354 0.777484 O\n0.674485 0.726760 0.137722 O\n0.325515 0.273240 0.862278 O\n0.039262 0.161959 0.455527 O\n0.458603 0.338229 0.532073 O\n0.170570 0.235814 0.129374 O\n0.829430 0.764186 0.870626 O\n0.604086 0.389802 0.222390 O\n0.267991 0.935145 0.940452 O\n0.960738 0.838041 0.544473 O\n0.086282 0.868646 0.222516 O\n0.424365 0.946031 0.657152 O\n0.575635 0.053969 0.342848 O\n0.732009 0.064855 0.059548 O\n",
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{
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{
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{
"id": "mp-1204595",
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"structure_string": "Gd16 Si8 S12 O28\n1.0\n-5.927401 5.927401 6.943834\n5.927401 -5.927401 6.943834\n5.927401 5.927401 -6.943834\nGd Si S O\n16 8 12 28\ndirect\n0.533998 0.298287 0.764289 Gd\n0.048287 0.783998 0.264289 Gd\n0.519709 0.783998 0.735711 Gd\n0.533998 0.769709 0.235711 Gd\n0.216002 0.951713 0.735711 Gd\n0.701713 0.466002 0.235711 Gd\n0.230291 0.466002 0.764289 Gd\n0.216002 0.480291 0.264289 Gd\n0.172245 0.172245 0.344491 Gd\n0.827755 0.172245 0.000000 Gd\n0.922245 0.422245 0.844491 Gd\n0.577755 0.422245 0.500000 Gd\n0.172245 0.827755 0.000000 Gd\n0.827755 0.827755 0.655509 Gd\n0.922245 0.077755 0.500000 Gd\n0.577755 0.077755 0.155509 Gd\n0.779960 0.903988 0.124028 Si\n0.653988 0.029960 0.624028 Si\n0.405932 0.029960 0.375972 Si\n0.779960 0.655932 0.875972 Si\n0.970040 0.346012 0.375972 Si\n0.096012 0.220040 0.875972 Si\n0.344068 0.220040 0.124028 Si\n0.970040 0.594068 0.624028 Si\n0.228187 0.625000 0.103187 S\n0.521813 0.625000 0.396813 S\n0.375000 0.478187 0.603187 S\n0.875000 0.478187 0.103187 S\n0.228187 0.125000 0.603187 S\n0.521813 0.125000 0.896813 S\n0.375000 0.771813 0.896813 S\n0.875000 0.771813 0.396813 S\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.956210 0.694472 0.981862 O\n0.712610 0.694472 0.738262 O\n0.444472 0.206210 0.481862 O\n0.724348 0.206210 0.761738 O\n0.956210 0.974348 0.261738 O\n0.712610 0.974348 0.018138 O\n0.444472 0.962610 0.238262 O\n0.724348 0.962610 0.518138 O\n0.793790 0.555528 0.518138 O\n0.037390 0.555528 0.761738 O\n0.305528 0.043790 0.018138 O\n0.025652 0.043790 0.738262 O\n0.793790 0.275652 0.238262 O\n0.037390 0.275652 0.481862 O\n0.305528 0.287390 0.261738 O\n0.025652 0.287390 0.981862 O\n0.702272 0.472494 0.770222 O\n0.222494 0.952272 0.270222 O\n0.682051 0.952272 0.729778 O\n0.702272 0.932051 0.229778 O\n0.047728 0.777506 0.729778 O\n0.527506 0.297728 0.229778 O\n0.067949 0.297728 0.770222 O\n0.047728 0.317949 0.270222 O\n0.272054 0.272054 0.000000 O\n0.022054 0.522054 0.500000 O\n0.477946 0.977946 0.500000 O\n0.727946 0.727946 0.000000 O\n",
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{
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"structure_string": "Li14 Cr6 Si4 O24\n1.0\n4.280425 2.471294 0.000126\n-2.853833 3.294946 -9.683010\n-4.280285 7.413641 -0.000133\nLi Cr Si O\n14 6 4 24\ndirect\n0.374991 0.250001 0.208331 Li\n0.875003 0.249999 0.708331 Li\n0.243345 0.494422 0.586117 Li\n0.743357 0.494286 0.086243 Li\n0.006654 0.005576 0.330549 Li\n0.506642 0.005717 0.830535 Li\n0.998073 0.005658 0.666613 Li\n0.498173 0.005520 0.166759 Li\n0.251933 0.494391 0.249890 Li\n0.751939 0.494424 0.750011 Li\n0.251912 0.494347 0.922279 Li\n0.751810 0.494483 0.422287 Li\n0.498040 0.005583 0.494436 Li\n0.998051 0.005617 0.994282 Li\n0.125006 0.749990 0.955895 Cr\n0.625002 0.750005 0.460704 Cr\n0.624999 0.750014 0.125661 Cr\n0.124997 0.750002 0.289075 Cr\n0.625003 0.749999 0.794014 Cr\n0.125001 0.750004 0.624637 Cr\n0.874999 0.249987 0.375024 Si\n0.375008 0.249998 0.875015 Si\n0.375038 0.249986 0.541680 Si\n0.874980 0.250014 0.041665 Si\n0.309952 0.869323 0.397946 O\n0.813086 0.870142 0.899452 O\n0.436926 0.629870 0.019576 O\n0.940041 0.630677 0.517269 O\n0.231729 0.146911 0.759857 O\n0.731664 0.146819 0.259963 O\n0.018275 0.353088 0.156751 O\n0.518339 0.353178 0.656767 O\n0.079177 0.353195 0.469782 O\n0.579122 0.353082 0.969871 O\n0.170846 0.146926 0.446821 O\n0.670848 0.146891 0.946850 O\n0.170836 0.146796 0.073006 O\n0.670890 0.146911 0.572979 O\n0.579169 0.353098 0.343737 O\n0.079168 0.353064 0.843744 O\n0.938208 0.632367 0.181955 O\n0.438274 0.632348 0.685772 O\n0.311783 0.867633 0.064303 O\n0.811735 0.867657 0.568091 O\n0.440547 0.632739 0.350975 O\n0.937372 0.631938 0.849417 O\n0.312612 0.868062 0.731364 O\n0.809448 0.867259 0.233723 O\n",
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}