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{
"id": "mp-1099694",
"created_at": "2022-09-04T14:45:06.342521Z",
"structure_string": "Sr16 Ca16 Co32 O80\n1.0\n-0.000576 -0.003189 10.763524\n11.159664 0.002646 -0.000617\n-5.575993 15.512117 -5.385378\nSr Ca Co O\n16 16 32 80\ndirect\n0.307855 0.559571 0.610507 Sr\n0.806511 0.061402 0.609909 Sr\n0.808382 0.561506 0.611223 Sr\n0.195455 0.436692 0.386332 Sr\n0.197246 0.438847 0.890997 Sr\n0.694156 0.438813 0.385253 Sr\n0.695957 0.933083 0.385362 Sr\n0.699610 0.936792 0.890514 Sr\n0.061362 0.297498 0.610854 Sr\n0.057578 0.799831 0.610358 Sr\n0.557678 0.301126 0.611798 Sr\n0.555136 0.797587 0.609723 Sr\n0.443741 0.199378 0.385825 Sr\n0.444511 0.199376 0.888396 Sr\n0.948190 0.198887 0.385951 Sr\n0.948746 0.202197 0.890400 Sr\n0.305040 0.069644 0.109205 Ca\n0.303029 0.062066 0.604399 Ca\n0.302599 0.565324 0.111338 Ca\n0.807476 0.066681 0.109140 Ca\n0.804308 0.567345 0.111830 Ca\n0.196793 0.932417 0.390737 Ca\n0.200256 0.937113 0.894445 Ca\n0.693063 0.437495 0.893514 Ca\n0.056947 0.293350 0.110139 Ca\n0.053358 0.795886 0.110244 Ca\n0.549844 0.291539 0.108568 Ca\n0.553167 0.790273 0.107610 Ca\n0.444939 0.705958 0.391017 Ca\n0.446996 0.704777 0.892567 Ca\n0.946611 0.706978 0.390919 Ca\n0.946072 0.710898 0.894036 Ca\n0.010574 0.003054 0.005648 Co\n0.004858 -0.001461 0.498611 Co\n0.006018 0.503871 0.003583 Co\n0.001997 0.500476 0.496561 Co\n0.506620 0.001690 0.005730 Co\n0.502233 -0.001303 0.498910 Co\n0.507785 0.502804 0.006378 Co\n0.501926 0.499152 0.496553 Co\n0.257247 0.253171 0.005558 Co\n0.253082 0.246603 0.497123 Co\n0.256889 0.752566 0.004071 Co\n0.252289 0.748731 0.497529 Co\n0.757123 0.254301 0.005701 Co\n0.752440 0.249036 0.496313 Co\n0.757403 0.750319 0.004181 Co\n0.752464 0.748237 0.497266 Co\n0.109230 0.088086 0.247892 Co\n0.115746 0.092123 0.751837 Co\n0.106544 0.597250 0.247760 Co\n0.112166 0.600660 0.753020 Co\n0.605628 0.087313 0.244491 Co\n0.607025 0.097035 0.749182 Co\n0.606181 0.591761 0.246333 Co\n0.611746 0.594277 0.753152 Co\n0.357079 0.409666 0.248069 Co\n0.363865 0.407030 0.751334 Co\n0.353986 0.899764 0.246471 Co\n0.359375 0.903469 0.750924 Co\n0.858310 0.409132 0.247837 Co\n0.861229 0.413703 0.756502 Co\n0.859625 0.901099 0.245329 Co\n0.864511 0.904227 0.751607 Co\n0.126099 0.115348 0.489013 O\n0.129516 0.125384 0.993674 O\n0.121327 0.624751 0.487841 O\n0.117331 0.624239 0.993195 O\n0.629236 0.128361 0.492345 O\n0.624260 0.117062 0.996146 O\n0.620337 0.623031 0.488145 O\n0.621714 0.618229 0.985339 O\n0.140042 0.382943 0.021586 O\n0.129530 0.377922 0.505283 O\n0.134279 0.887648 0.012891 O\n0.131550 0.878861 0.504678 O\n0.632011 0.386078 0.014767 O\n0.630639 0.379396 0.505364 O\n0.641149 0.870950 0.013855 O\n0.625995 0.875928 0.502806 O\n0.371865 0.111992 0.489370 O\n0.369554 0.117589 0.990732 O\n0.372835 0.620044 0.487422 O\n0.381668 0.615542 0.993444 O\n0.877419 0.118886 0.492040 O\n0.883032 0.118677 0.997510 O\n0.874205 0.619421 0.488377 O\n0.868312 0.626579 0.989621 O\n0.385484 0.381766 0.018043 O\n0.381167 0.376600 0.505141 O\n0.392739 0.884437 0.012900 O\n0.377128 0.879659 0.506724 O\n0.885712 0.393691 0.013938 O\n0.875173 0.371966 0.503383 O\n0.890096 0.884817 0.018801 O\n0.881092 0.877585 0.503968 O\n0.097427 0.105837 0.144496 O\n0.092816 0.090251 0.642867 O\n0.084738 0.607449 0.141174 O\n0.075102 0.589231 0.641146 O\n0.587453 0.101536 0.140027 O\n0.579631 0.092689 0.639624 O\n0.588123 0.605060 0.140711 O\n0.577177 0.586240 0.641384 O\n0.433975 0.408516 0.357282 O\n0.446099 0.400219 0.858110 O\n0.433809 0.898615 0.354494 O\n0.445103 0.897534 0.859129 O\n0.935600 0.411638 0.357583 O\n0.944456 0.408188 0.864355 O\n0.940370 0.899200 0.353299 O\n0.947619 0.900574 0.860452 O\n0.346586 0.288833 0.147123 O\n0.330326 0.295500 0.641492 O\n0.334657 0.786056 0.139205 O\n0.327106 0.795200 0.641782 O\n0.845065 0.291381 0.144714 O\n0.833365 0.306126 0.646527 O\n0.840133 0.782011 0.140486 O\n0.830004 0.797939 0.641782 O\n0.185899 0.196763 0.356961 O\n0.189778 0.208141 0.858259 O\n0.191407 0.705064 0.356408 O\n0.200503 0.711915 0.861615 O\n0.685585 0.195833 0.354585 O\n0.685357 0.209437 0.858091 O\n0.693447 0.695888 0.354639 O\n0.702908 0.708381 0.857564 O\n0.425386 0.055384 0.240511 O\n0.425972 0.058484 0.742844 O\n0.426705 0.569661 0.248487 O\n0.435969 0.570093 0.758166 O\n0.926779 0.058250 0.240169 O\n0.938184 0.059964 0.750282 O\n0.927372 0.570456 0.249006 O\n0.937132 0.573859 0.760376 O\n0.175433 0.435301 0.241096 O\n0.188375 0.444414 0.752031 O\n0.174791 0.927828 0.247977 O\n0.185893 0.935619 0.759434 O\n0.674302 0.430199 0.239016 O\n0.683570 0.438003 0.759399 O\n0.677643 0.928208 0.239396 O\n0.688574 0.943478 0.751531 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.642297394238979,
"density_atomic": 0.07728469131672702,
"volume": 1863.2409283988889,
"volume_molar": 7.792152180979993,
"formula_full": "Sr16 Ca16 Co32 O80",
"formula_reduced": "SrCaCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -990.87467471,
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"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
},
{
"id": "mp-567600",
"created_at": "2022-09-04T14:45:06.403965Z",
"structure_string": "Sm1 Si2 Ag2\n1.0\n-2.108903 2.108903 5.377681\n2.108903 -2.108903 5.377681\n2.108903 2.108903 -5.377681\nSm Si Ag\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.607603 0.607603 0.000000 Si\n0.392397 0.392397 0.000000 Si\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.329399841917912,
"density_atomic": 0.05226389433520654,
"volume": 95.66833975155672,
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"formula_full": "Sm1 Si2 Ag2",
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"updated_at": "2021-11-28T01:36:46.761000Z",
"spacegroup": 139
},
{
"id": "mp-1264854",
"created_at": "2022-09-04T14:45:05.939922Z",
"structure_string": "Mg6 Si8 Bi4 O28\n1.0\n4.198239 8.717607 0.000000\n-4.198239 8.717607 0.000000\n0.000000 6.070006 8.430980\nMg Si Bi O\n6 8 4 28\ndirect\n0.067734 0.298801 0.075358 Mg\n0.701199 0.932266 0.424642 Mg\n0.298801 0.067734 0.575358 Mg\n0.388206 0.611794 0.750000 Mg\n0.932266 0.701199 0.924642 Mg\n0.611794 0.388206 0.250000 Mg\n0.515632 0.089921 0.718930 Si\n0.089921 0.515632 0.218930 Si\n0.491714 0.263938 0.117737 Si\n0.263938 0.491714 0.617737 Si\n0.910079 0.484368 0.781070 Si\n0.508286 0.736062 0.882263 Si\n0.736062 0.508286 0.382263 Si\n0.484368 0.910079 0.281070 Si\n0.775354 0.224646 0.750000 Bi\n0.224646 0.775354 0.250000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.810449 0.341767 0.314976 O\n0.934605 0.886221 0.408148 O\n0.507923 0.598073 0.063031 O\n0.886221 0.934605 0.908148 O\n0.286802 0.934906 0.313088 O\n0.079383 0.509388 0.622904 O\n0.598073 0.507923 0.563031 O\n0.065094 0.713198 0.186912 O\n0.920617 0.490612 0.377096 O\n0.649730 0.707182 0.244181 O\n0.065395 0.113779 0.591852 O\n0.713198 0.065094 0.686912 O\n0.490612 0.920617 0.877096 O\n0.341767 0.810449 0.814976 O\n0.707182 0.649730 0.744181 O\n0.934906 0.286802 0.813088 O\n0.915484 0.502974 0.925790 O\n0.350270 0.292818 0.755819 O\n0.497026 0.084516 0.574210 O\n0.292818 0.350270 0.255819 O\n0.509388 0.079383 0.122904 O\n0.113779 0.065395 0.091852 O\n0.502974 0.915484 0.425790 O\n0.492077 0.401927 0.936969 O\n0.084516 0.497026 0.074210 O\n0.401927 0.492077 0.436969 O\n0.658233 0.189551 0.185024 O\n0.189551 0.658233 0.685024 O\n",
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],
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"density_atomic": 0.07453930371143956,
"volume": 617.1240903735511,
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"formula_full": "Mg6 Si8 Bi4 O28",
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"spacegroup": 15
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{
"id": "mp-1520955",
"created_at": "2022-09-04T14:45:06.174115Z",
"structure_string": "Eu2 Fe1 Sn1 O6\n1.0\n0.000000 -4.010642 -4.010642\n4.010642 -0.000000 -4.010642\n4.010642 -4.010642 0.000000\nEu Fe Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753853 0.246147 0.246147 O\n0.246147 0.753853 0.753853 O\n0.753853 0.246147 0.753853 O\n0.246147 0.753853 0.246147 O\n0.753853 0.753853 0.246147 O\n0.246147 0.246147 0.753853 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.39353051149752,
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"volume": 129.02435246239503,
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"formula_full": "Eu2 Fe1 Sn1 O6",
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"updated_at": "2021-11-28T01:36:52.135000Z",
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{
"id": "mp-541100",
"created_at": "2022-09-04T14:45:06.184964Z",
"structure_string": "Cs8 Na4 Mo4 C16 N28 O4\n1.0\n15.926343 0.000000 0.000000\n0.000000 7.983283 0.000000\n0.000000 0.000000 10.618488\nCs Na Mo C N O\n8 4 4 16 28 4\ndirect\n0.862264 0.250000 0.957264 Cs\n0.137736 0.750000 0.042736 Cs\n0.637736 0.750000 0.457264 Cs\n0.362264 0.250000 0.542736 Cs\n0.358161 0.250000 0.076055 Cs\n0.641839 0.750000 0.923945 Cs\n0.141839 0.750000 0.576055 Cs\n0.858161 0.250000 0.423945 Cs\n0.151014 0.250000 0.835710 Na\n0.848986 0.750000 0.164290 Na\n0.348986 0.750000 0.335710 Na\n0.651014 0.250000 0.664290 Na\n0.108520 0.250000 0.217177 Mo\n0.891480 0.750000 0.782823 Mo\n0.391480 0.750000 0.717177 Mo\n0.608520 0.250000 0.282823 Mo\n0.190138 0.434696 0.298649 C\n0.809862 0.934696 0.701351 C\n0.309862 0.565304 0.798649 C\n0.690138 0.065304 0.201351 C\n0.809862 0.565304 0.701351 C\n0.190138 0.065304 0.298649 C\n0.690138 0.434696 0.201351 C\n0.309862 0.934696 0.798649 C\n0.010355 0.432508 0.197066 C\n0.989645 0.932508 0.802934 C\n0.489645 0.567492 0.697066 C\n0.510355 0.067492 0.302934 C\n0.989645 0.567492 0.802934 C\n0.010355 0.067492 0.197066 C\n0.510355 0.432508 0.302934 C\n0.489645 0.932508 0.697066 C\n0.236349 0.531383 0.346132 N\n0.763651 0.031383 0.653868 N\n0.263651 0.468617 0.846132 N\n0.736349 0.968617 0.153868 N\n0.763651 0.468617 0.653868 N\n0.236349 0.968617 0.346132 N\n0.736349 0.531383 0.153868 N\n0.263651 0.031383 0.846132 N\n0.954996 0.527400 0.178771 N\n0.045004 0.027400 0.821229 N\n0.545004 0.472600 0.678771 N\n0.454996 0.972600 0.321229 N\n0.045004 0.472600 0.821229 N\n0.954996 0.972600 0.178771 N\n0.454996 0.527400 0.321229 N\n0.545004 0.027400 0.678771 N\n0.063108 0.250000 0.425028 N\n0.936892 0.750000 0.574972 N\n0.436892 0.750000 0.925028 N\n0.563108 0.250000 0.074972 N\n0.110110 0.250000 0.513026 N\n0.889890 0.750000 0.486974 N\n0.389890 0.750000 0.013026 N\n0.610110 0.250000 0.986974 N\n0.156713 0.250000 0.598356 N\n0.843287 0.750000 0.401644 N\n0.343287 0.750000 0.098356 N\n0.656713 0.250000 0.901644 N\n0.150550 0.250000 0.067963 O\n0.849450 0.750000 0.932037 O\n0.349450 0.750000 0.567963 O\n0.650550 0.250000 0.432037 O\n",
"nsites": 64,
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"elements": [
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"formula_full": "Cs8 Na4 Mo4 C16 N28 O4",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:45:06.193797Z",
"structure_string": "Ce1 Ga2\n1.0\n2.135133 -3.698158 0.000000\n2.135133 3.698158 0.000000\n0.000000 0.000000 4.252229\nCe Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
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{
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