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{
"id": "mp-1204466",
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"structure_string": "Co4 N12 Cl20\n1.0\n9.329356 0.000000 0.000000\n0.000000 9.439839 0.000000\n0.000000 0.000000 12.657993\nCo N Cl\n4 12 20\ndirect\n0.817851 0.250000 0.391696 Co\n0.317851 0.250000 0.108304 Co\n0.182149 0.750000 0.608304 Co\n0.682149 0.750000 0.891696 Co\n0.964427 0.250000 0.896628 N\n0.464427 0.250000 0.603372 N\n0.035573 0.750000 0.103372 N\n0.535573 0.750000 0.396628 N\n0.889545 0.025735 0.682257 N\n0.389545 0.474265 0.817743 N\n0.110455 0.525735 0.317743 N\n0.610455 0.974265 0.182257 N\n0.110455 0.974265 0.317743 N\n0.610455 0.525735 0.182257 N\n0.889545 0.474265 0.682257 N\n0.389545 0.025735 0.817743 N\n0.862151 0.250000 0.225859 Cl\n0.362151 0.250000 0.274141 Cl\n0.137849 0.750000 0.774141 Cl\n0.637849 0.750000 0.725859 Cl\n0.512064 0.250000 0.017725 Cl\n0.012064 0.250000 0.482275 Cl\n0.487936 0.750000 0.982275 Cl\n0.987936 0.750000 0.517725 Cl\n0.597391 0.250000 0.682714 Cl\n0.097391 0.250000 0.817286 Cl\n0.402609 0.750000 0.317286 Cl\n0.902609 0.750000 0.182714 Cl\n0.695212 0.064339 0.428563 Cl\n0.195212 0.435661 0.071437 Cl\n0.304788 0.564338 0.571437 Cl\n0.804788 0.935662 0.928563 Cl\n0.304788 0.935662 0.571437 Cl\n0.804788 0.564338 0.928563 Cl\n0.695212 0.435661 0.428563 Cl\n0.195212 0.064339 0.071437 Cl\n",
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{
"id": "mp-1223024",
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"structure_string": "La8 Fe2 As8 Ru6 O8\n1.0\n-4.142845 4.142292 -0.000255\n-4.142795 -4.142242 -0.000201\n-4.141814 -0.000082 17.340785\nLa Fe As Ru O\n8 2 8 6 8\ndirect\n0.283387 0.533348 0.433292 La\n0.783344 0.033402 0.433282 La\n0.466634 0.216656 0.066689 La\n0.966621 0.716597 0.066687 La\n0.035679 0.285621 0.928705 La\n0.535644 0.785673 0.928694 La\n0.214311 0.964336 0.571296 La\n0.714398 0.464351 0.571292 La\n0.124946 0.874976 0.250017 Fe\n0.624964 0.374949 0.250021 Fe\n0.415251 0.665281 0.169511 As\n0.915261 0.165246 0.169507 As\n0.334723 0.084708 0.330513 As\n0.834754 0.584759 0.330508 As\n0.162289 0.412286 0.675363 As\n0.662282 0.912289 0.675365 As\n0.087708 0.837711 0.824641 As\n0.587710 0.337711 0.824639 As\n0.875013 0.625017 0.749994 Ru\n0.375022 0.125026 0.749995 Ru\n0.625020 0.875020 0.249999 Ru\n0.125025 0.375027 0.249998 Ru\n0.374986 0.624980 0.750009 Ru\n0.874975 0.124981 0.750009 Ru\n0.751284 0.501285 0.997454 O\n0.251286 0.001285 0.997463 O\n0.998775 0.748778 0.502534 O\n0.498782 0.248772 0.502531 O\n0.250758 0.500759 0.998443 O\n0.750761 0.000761 0.998443 O\n0.499207 0.749209 0.501554 O\n0.999199 0.249201 0.501551 O\n",
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"volume_molar": 11.200554801745076,
"formula_full": "La8 Fe2 As8 Ru6 O8",
"formula_reduced": "La4FeAs4Ru3O4",
"formula_anonymous": "AB3C4D4E4",
"energy": -252.099796,
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{
"id": "mp-570619",
"created_at": "2022-09-04T14:41:47.917175Z",
"structure_string": "Nd4 Sb4 Pd4\n1.0\n4.544218 0.000000 0.000000\n0.000000 8.074386 0.000000\n0.000000 0.000000 8.165293\nNd Sb Pd\n4 4 4\ndirect\n0.500000 0.750000 0.492731 Nd\n0.000000 0.750000 0.008771 Nd\n0.500000 0.250000 0.507269 Nd\n0.000000 0.250000 0.991229 Nd\n0.500000 0.496963 0.178380 Sb\n0.500000 0.996963 0.821620 Sb\n0.500000 0.503037 0.821620 Sb\n0.500000 0.003037 0.178380 Sb\n0.000000 0.517037 0.666122 Pd\n0.000000 0.482963 0.333878 Pd\n0.000000 0.982963 0.666122 Pd\n0.000000 0.017037 0.333878 Pd\n",
"nsites": 12,
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"elements": [
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"volume": 299.59905437287705,
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"formula_full": "Nd4 Sb4 Pd4",
"formula_reduced": "NdSbPd",
"formula_anonymous": "ABC",
"energy": -66.72643115,
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"spacegroup": 51
},
{
"id": "mp-764595",
"created_at": "2022-09-04T14:41:47.921464Z",
"structure_string": "Na8 V8 O20\n1.0\n5.440230 0.000000 0.000000\n0.000000 8.711494 0.000000\n0.000000 2.674565 12.153640\nNa V O\n8 8 20\ndirect\n0.697254 0.147281 0.031096 Na\n0.268034 0.384846 0.057353 Na\n0.768034 0.615154 0.442647 Na\n0.802746 0.147281 0.531096 Na\n0.197254 0.852719 0.468904 Na\n0.231966 0.384846 0.557353 Na\n0.731966 0.615154 0.942647 Na\n0.302746 0.852719 0.968904 Na\n0.801002 0.397642 0.226148 V\n0.666592 0.022202 0.326389 V\n0.166592 0.977798 0.173611 V\n0.301002 0.602358 0.273852 V\n0.698998 0.397642 0.726148 V\n0.833408 0.022202 0.826389 V\n0.333408 0.977798 0.673611 V\n0.198998 0.602358 0.773852 V\n0.267959 0.113383 0.060649 O\n0.712199 0.396216 0.091376 O\n0.340825 0.004256 0.297965 O\n0.133242 0.440796 0.226381 O\n0.242491 0.773919 0.160759 O\n0.742491 0.226081 0.339241 O\n0.633242 0.559204 0.273619 O\n0.840825 0.995744 0.202035 O\n0.212199 0.603784 0.408624 O\n0.232041 0.113383 0.560649 O\n0.767959 0.886617 0.439351 O\n0.787801 0.396216 0.591376 O\n0.159175 0.004256 0.797965 O\n0.366758 0.440796 0.726381 O\n0.257509 0.773919 0.660759 O\n0.757509 0.226081 0.839241 O\n0.866758 0.559204 0.773619 O\n0.659175 0.995744 0.702035 O\n0.287801 0.603784 0.908624 O\n0.732041 0.886617 0.939351 O\n",
"nsites": 36,
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"elements": [
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"V",
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"chemical_system": "Na-O-V",
"density": 2.627604708396438,
"density_atomic": 0.06250089405501615,
"volume": 575.9917605068362,
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"formula_full": "Na8 V8 O20",
"formula_reduced": "Na2V2O5",
"formula_anonymous": "A2B2C5",
"energy": -264.95585547,
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"spacegroup": 14
},
{
"id": "mp-1094507",
"created_at": "2022-09-04T14:41:47.927900Z",
"structure_string": "Mg4 Sb2\n1.0\n1.656618 -2.869347 0.000000\n1.656618 2.869347 0.000000\n0.000000 0.000000 15.560948\nMg Sb\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.335789 Mg\n0.666667 0.333333 0.000000 Mg\n0.666667 0.333333 0.664211 Mg\n0.000000 0.000000 0.166491 Sb\n0.000000 0.000000 0.833509 Sb\n",
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"formula_full": "Mg4 Sb2",
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"energy": -15.06783504,
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{
"id": "mp-11465",
"created_at": "2022-09-04T14:41:47.930059Z",
"structure_string": "Mg10 Hg6\n1.0\n4.189238 -7.255973 0.000000\n4.189238 7.255973 0.000000\n0.000000 0.000000 5.855511\nMg Hg\n10 6\ndirect\n0.748986 0.000000 0.750000 Mg\n0.748986 0.748986 0.250000 Mg\n0.000000 0.251014 0.250000 Mg\n0.000000 0.748986 0.750000 Mg\n0.251014 0.251014 0.750000 Mg\n0.251014 0.000000 0.250000 Mg\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.387187 0.000000 0.750000 Hg\n0.387187 0.387187 0.250000 Hg\n0.000000 0.612813 0.250000 Hg\n0.000000 0.387187 0.750000 Hg\n0.612813 0.612813 0.750000 Hg\n0.612813 0.000000 0.250000 Hg\n",
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"density": 6.747906664421594,
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"formula_full": "Mg10 Hg6",
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{
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"structure_string": "Hf6 Al6 C10\n1.0\n1.664052 -2.882223 0.000000\n1.664052 2.882223 0.000000\n0.000000 0.000000 27.502731\nHf Al C\n6 6 10\ndirect\n0.333333 0.666667 0.594202 Hf\n0.333333 0.666667 0.905798 Hf\n0.666667 0.333333 0.094202 Hf\n0.666667 0.333333 0.405798 Hf\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.666667 0.333333 0.823862 Al\n0.333333 0.666667 0.323862 Al\n0.000000 0.000000 0.750000 Al\n0.333333 0.666667 0.176138 Al\n0.666667 0.333333 0.676138 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.049506 C\n0.000000 0.000000 0.849486 C\n0.000000 0.000000 0.349486 C\n0.666667 0.333333 0.950494 C\n0.666667 0.333333 0.549506 C\n0.333333 0.666667 0.450494 C\n0.000000 0.000000 0.650514 C\n0.000000 0.000000 0.150514 C\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.250000 C\n",
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{
"id": "mp-1653394",
"created_at": "2022-09-04T14:41:47.908583Z",
"structure_string": "Na12 Co4 P4 C4 O28\n1.0\n-0.011603 -0.005654 6.615887\n9.008561 5.301554 -0.020843\n-8.916534 5.363740 0.009493\nNa Co P C O\n12 4 4 4 28\ndirect\n0.486879 0.505498 0.499968 Na\n0.486297 0.005752 0.002247 Na\n0.984444 0.497225 0.499963 Na\n0.984252 0.998979 0.002712 Na\n0.225169 0.301333 0.138365 Na\n0.223048 0.800599 0.638291 Na\n0.720432 0.696444 0.863723 Na\n0.719193 0.197257 0.364759 Na\n0.490731 0.491688 0.000414 Na\n0.488128 0.991836 0.497584 Na\n0.991103 0.500228 0.997391 Na\n0.992259 0.006740 0.498997 Na\n0.747191 0.663279 0.370084 Co\n0.234150 0.830809 0.121577 Co\n0.746531 0.161408 0.868599 Co\n0.243314 0.339062 0.628685 Co\n0.238810 0.664548 0.316535 P\n0.238209 0.162971 0.816607 P\n0.737473 0.336271 0.682354 P\n0.735858 0.835449 0.181601 P\n0.737269 0.328953 0.172280 C\n0.735953 0.829358 0.672436 C\n0.238182 0.670304 0.829121 C\n0.239839 0.174530 0.330607 C\n0.741997 0.192698 0.141914 O\n0.741378 0.692766 0.640971 O\n0.234970 0.808982 0.867977 O\n0.239937 0.312811 0.367129 O\n0.732105 0.430957 0.309475 O\n0.730438 0.930544 0.810040 O\n0.232757 0.574042 0.690346 O\n0.237931 0.076999 0.192254 O\n0.050616 0.160581 0.909035 O\n0.051058 0.663368 0.409557 O\n0.549468 0.839866 0.090807 O\n0.550834 0.341985 0.591975 O\n0.425235 0.167910 0.910474 O\n0.425337 0.668146 0.410296 O\n0.924234 0.831005 0.086838 O\n0.924862 0.333576 0.589084 O\n0.738154 0.362594 0.067975 O\n0.736528 0.864049 0.568908 O\n0.247867 0.629872 0.928445 O\n0.242400 0.136139 0.431605 O\n0.237217 0.528135 0.165474 O\n0.238312 0.026833 0.665565 O\n0.739776 0.469942 0.835056 O\n0.740885 0.969868 0.333547 O\n0.229241 0.305959 0.804360 O\n0.233342 0.807386 0.303880 O\n0.728534 0.691065 0.191077 O\n0.728273 0.191404 0.691037 O\n",
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{
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"formula_full": "K8 Sc8 Mo4 P8 O48",
"formula_reduced": "K2Sc2Mo(PO6)2",
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"updated_at": "2021-11-28T01:35:25.249000Z",
"spacegroup": 1
},
{
"id": "mp-806",
"created_at": "2022-09-04T14:41:47.928111Z",
"structure_string": "Pu1 O1\n1.0\n0.000000 2.487380 2.487380\n2.487380 0.000000 2.487380\n2.487380 2.487380 0.000000\nPu O\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Pu1 O1",
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{
"id": "mp-1100677",
"created_at": "2022-09-04T14:41:47.946523Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.868200 9.741205 0.000000\n-2.868200 9.741205 0.000000\n0.000000 0.754463 5.163848\nLi Mn Co O\n9 2 5 16\ndirect\n0.252255 0.252255 0.507252 Li\n0.371660 0.867566 0.754418 Li\n0.496785 0.496785 0.005253 Li\n0.634072 0.128845 0.240599 Li\n0.754466 0.754466 0.502188 Li\n0.867566 0.371660 0.754418 Li\n0.996044 0.996044 0.993631 Li\n0.128845 0.634072 0.240599 Li\n0.876762 0.876762 0.746695 Li\n0.000296 0.502855 0.995379 Mn\n0.502855 0.000296 0.995379 Mn\n0.121681 0.121681 0.258623 Co\n0.246980 0.746198 0.511574 Co\n0.375561 0.375561 0.751409 Co\n0.623829 0.623829 0.249252 Co\n0.746198 0.246980 0.511574 Co\n0.302707 0.302707 0.130720 O\n0.443683 0.930197 0.333689 O\n0.559501 0.559501 0.615313 O\n0.670590 0.201468 0.848627 O\n0.804243 0.804243 0.124347 O\n0.930197 0.443683 0.333689 O\n0.062865 0.062865 0.615824 O\n0.201468 0.670590 0.848627 O\n0.193424 0.193424 0.886358 O\n0.322958 0.811459 0.141560 O\n0.437505 0.437505 0.378362 O\n0.548424 0.072996 0.672470 O\n0.697188 0.697188 0.871065 O\n0.811459 0.322958 0.141560 O\n0.944938 0.944938 0.367076 O\n0.072996 0.548424 0.672470 O\n",
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{
"id": "mp-755343",
"created_at": "2022-09-04T14:41:48.565859Z",
"structure_string": "Li2 Co3 Te1 O8\n1.0\n5.147769 -2.910818 0.000000\n5.147769 2.910818 0.000000\n3.501840 0.000000 4.765449\nLi Co Te O\n2 3 1 8\ndirect\n0.867184 0.867184 0.867184 Li\n0.132816 0.132816 0.132816 Li\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Te\n0.731446 0.731446 0.731446 O\n0.282343 0.736624 0.736624 O\n0.736624 0.736624 0.282343 O\n0.736624 0.282343 0.736624 O\n0.263376 0.717657 0.263376 O\n0.263376 0.263376 0.717657 O\n0.717657 0.263376 0.263376 O\n0.268554 0.268554 0.268554 O\n",
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"formula_full": "Li2 Co3 Te1 O8",
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]
}