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{
"id": "mp-1104829",
"created_at": "2022-09-04T14:40:05.098581Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n1.729610 9.349565 0.000000\n-1.729610 9.349565 0.000000\n0.000000 2.161348 9.161780\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.360183 0.360183 0.998096 Nb\n0.639817 0.639817 0.001904 Nb\n0.287409 0.287409 0.369638 Nb\n0.712591 0.712591 0.630362 Nb\n0.500000 0.500000 0.500000 Sn\n0.569814 0.569814 0.800053 Se\n0.430186 0.430186 0.199947 Se\n0.083424 0.083424 0.195735 Se\n0.916576 0.916576 0.804265 Se\n0.149854 0.149854 0.492059 Se\n0.850146 0.850146 0.507941 Se\n0.240587 0.240587 0.842487 Se\n0.759413 0.759413 0.157513 Se\n",
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{
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"structure_string": "Hg8 Bi2 S4 Cl10\n1.0\n8.290289 0.000000 0.000000\n0.000000 10.690111 0.000000\n-3.556759 0.000000 8.301010\nHg Bi S Cl\n8 2 4 10\ndirect\n0.924349 0.182464 0.328852 Hg\n0.075651 0.682464 0.671148 Hg\n0.948952 0.668084 0.355429 Hg\n0.051048 0.168084 0.644571 Hg\n0.497449 0.180591 0.984772 Hg\n0.502551 0.680591 0.015228 Hg\n0.805137 0.432051 0.019853 Hg\n0.194863 0.932051 0.980147 Hg\n0.503006 0.431087 0.509849 Bi\n0.496994 0.931087 0.490151 Bi\n0.802563 0.204337 0.029056 S\n0.197437 0.704337 0.970944 S\n0.194041 0.157488 0.944499 S\n0.805959 0.657488 0.055501 S\n0.837796 0.923621 0.689949 Cl\n0.162204 0.423621 0.310051 Cl\n0.855851 0.436787 0.712832 Cl\n0.144149 0.936787 0.287168 Cl\n0.402561 0.453920 0.768957 Cl\n0.597439 0.953920 0.231043 Cl\n0.593194 0.397954 0.259978 Cl\n0.406806 0.897954 0.740022 Cl\n0.499014 0.185217 0.567851 Cl\n0.500986 0.685217 0.432149 Cl\n",
"nsites": 24,
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],
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"volume": 735.669620296984,
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"formula_full": "Hg8 Bi2 S4 Cl10",
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"updated_at": "2021-11-28T01:34:47.566000Z",
"spacegroup": 4
},
{
"id": "mp-1065340",
"created_at": "2022-09-04T14:40:05.100539Z",
"structure_string": "W4\n1.0\n2.809662 0.000000 0.000000\n0.000000 4.863870 0.000000\n0.000000 0.000000 4.923695\nW\n4\ndirect\n0.793172 0.563157 0.250000 W\n0.206828 0.063157 0.250000 W\n0.206828 0.436843 0.750000 W\n0.793172 0.936843 0.750000 W\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "W",
"density": 18.14771377830403,
"density_atomic": 0.05944739277790792,
"volume": 67.28638234722543,
"volume_molar": 10.130201643154267,
"formula_full": "W4",
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"formula_anonymous": "A",
"energy": -49.86695147,
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"total_magnetization": 2.2e-05,
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"updated_at": "2021-11-28T01:34:48.117000Z",
"spacegroup": 57
},
{
"id": "mp-1026909",
"created_at": "2022-09-04T14:40:05.112132Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n1.628370 -2.820420 0.000000\n1.628370 2.820420 0.000000\n0.000000 0.000000 36.868920\nMo W Se S\n3 1 4 4\ndirect\n0.333333 0.666667 0.093898 Mo\n0.333333 0.666667 0.469626 Mo\n0.666667 0.333333 0.281804 Mo\n0.666667 0.333333 0.657543 W\n0.333333 0.666667 0.703872 Se\n0.666667 0.333333 0.047886 Se\n0.666667 0.333333 0.139960 Se\n0.333333 0.666667 0.611219 Se\n0.333333 0.666667 0.323660 S\n0.666667 0.333333 0.427819 S\n0.666667 0.333333 0.511508 S\n0.333333 0.666667 0.239953 S\n",
"nsites": 12,
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"elements": [
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"density": 4.49028056030378,
"density_atomic": 0.03543430802225804,
"volume": 338.65484243299477,
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"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy": -88.64996214,
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"updated_at": "2021-11-28T01:34:47.712000Z",
"spacegroup": 156
},
{
"id": "mp-1235120",
"created_at": "2022-09-04T14:40:05.113767Z",
"structure_string": "Ba2 Li1 Eu1 Cu4 O8\n1.0\n0.000000 0.000000 3.846049\n3.936370 -0.021572 0.000000\n-2.039314 14.509687 0.000000\nBa Li Eu Cu O\n2 1 1 4 8\ndirect\n0.500000 0.363775 0.743870 Ba\n0.500000 0.636225 0.256130 Ba\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Eu\n0.000000 0.060669 0.115110 Cu\n0.000000 0.939331 0.884890 Cu\n0.000000 0.232906 0.421929 Cu\n0.000000 0.767094 0.578071 Cu\n0.000000 0.163381 0.294944 O\n0.000000 0.836619 0.705056 O\n0.000000 0.442932 0.891525 O\n0.000000 0.557068 0.108475 O\n0.000000 0.262708 0.556177 O\n0.000000 0.737292 0.443823 O\n0.500000 0.056165 0.106814 O\n0.500000 0.943835 0.893186 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Li",
"Eu",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Eu-Li-O",
"density": 6.1711451721223085,
"density_atomic": 0.07289300393632737,
"volume": 219.49980294372457,
"volume_molar": 8.261616938246075,
"formula_full": "Ba2 Li1 Eu1 Cu4 O8",
"formula_reduced": "Ba2LiEu(CuO2)4",
"formula_anonymous": "ABC2D4E8",
"energy": -102.09222908,
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"updated_at": "2021-11-28T01:34:49.220000Z",
"spacegroup": 10
},
{
"id": "mp-1210490",
"created_at": "2022-09-04T14:40:05.116713Z",
"structure_string": "Nd46 Mg8 Ru14\n1.0\n5.039761 -8.729122 0.000000\n5.039761 8.729122 0.000000\n0.000000 0.000000 22.645452\nNd Mg Ru\n46 8 14\ndirect\n0.208715 0.417430 0.718448 Nd\n0.208715 0.791285 0.718448 Nd\n0.791285 0.582570 0.218448 Nd\n0.582570 0.791285 0.718448 Nd\n0.791285 0.208715 0.218448 Nd\n0.417430 0.208715 0.218448 Nd\n0.792054 0.584109 0.948656 Nd\n0.792054 0.207946 0.948656 Nd\n0.207946 0.415891 0.448656 Nd\n0.415891 0.207946 0.948656 Nd\n0.207946 0.792054 0.448656 Nd\n0.584109 0.792054 0.448656 Nd\n0.208810 0.417620 0.991454 Nd\n0.208810 0.791190 0.991454 Nd\n0.791190 0.582380 0.491454 Nd\n0.582380 0.791190 0.991454 Nd\n0.791190 0.208810 0.491454 Nd\n0.417620 0.208810 0.491454 Nd\n0.872762 0.745524 0.635503 Nd\n0.872762 0.127238 0.635503 Nd\n0.127238 0.254476 0.135503 Nd\n0.254476 0.127238 0.635503 Nd\n0.127238 0.872762 0.135503 Nd\n0.745524 0.872762 0.135503 Nd\n0.459246 0.918493 0.855468 Nd\n0.459246 0.540754 0.855468 Nd\n0.540754 0.081507 0.355468 Nd\n0.081507 0.540754 0.855468 Nd\n0.540754 0.459246 0.355468 Nd\n0.918493 0.459246 0.355468 Nd\n0.000000 0.000000 0.003132 Nd\n0.000000 0.000000 0.503132 Nd\n0.458783 0.917566 0.584570 Nd\n0.458783 0.541217 0.584570 Nd\n0.541217 0.082434 0.084570 Nd\n0.082434 0.541217 0.584570 Nd\n0.541217 0.458783 0.084570 Nd\n0.917566 0.458783 0.084570 Nd\n0.791962 0.583924 0.781207 Nd\n0.791962 0.208038 0.781207 Nd\n0.208038 0.416076 0.281207 Nd\n0.416076 0.208038 0.781207 Nd\n0.208038 0.791962 0.281207 Nd\n0.583924 0.791962 0.281207 Nd\n0.666667 0.333333 0.644819 Nd\n0.333333 0.666667 0.144819 Nd\n0.000000 0.000000 0.751394 Mg\n0.000000 0.000000 0.251394 Mg\n0.104825 0.209650 0.863030 Mg\n0.104825 0.895175 0.863030 Mg\n0.895175 0.790350 0.363030 Mg\n0.790350 0.895175 0.863030 Mg\n0.895175 0.104825 0.363030 Mg\n0.209650 0.104825 0.363030 Mg\n0.517675 0.035351 0.709086 Ru\n0.517675 0.482325 0.709086 Ru\n0.482325 0.964649 0.209086 Ru\n0.964649 0.482325 0.709086 Ru\n0.482325 0.517675 0.209086 Ru\n0.035351 0.517675 0.209086 Ru\n0.666667 0.333333 0.867438 Ru\n0.333333 0.666667 0.367438 Ru\n0.146936 0.293872 0.562557 Ru\n0.146936 0.853064 0.562557 Ru\n0.853064 0.706128 0.062557 Ru\n0.706128 0.853064 0.562557 Ru\n0.853064 0.146936 0.062557 Ru\n0.293872 0.146936 0.062557 Ru\n",
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"elements": [
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],
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"density": 6.871074619946899,
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"formula_full": "Nd46 Mg8 Ru14",
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"energy": -374.24081496,
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"spacegroup": 186
},
{
"id": "mp-1214998",
"created_at": "2022-09-04T14:40:05.121381Z",
"structure_string": "Co2 H80 C20 Br4 N40 O20\n1.0\n0.000000 -7.271390 0.000000\n-9.798596 0.000000 1.064449\n0.122209 0.000000 -23.911388\nCo H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.626110 0.315359 0.948549 H\n0.373890 0.684641 0.051451 H\n0.126110 0.684641 0.551451 H\n0.873890 0.315359 0.448549 H\n0.635653 0.562350 0.927467 H\n0.364347 0.437650 0.072533 H\n0.135653 0.437650 0.572533 H\n0.864347 0.562350 0.427467 H\n0.692102 0.267282 0.852977 H\n0.307898 0.732718 0.147023 H\n0.192102 0.732718 0.647023 H\n0.807898 0.267282 0.352977 H\n0.436038 0.860844 0.833738 H\n0.563962 0.139156 0.166262 H\n0.936038 0.139156 0.666262 H\n0.063962 0.860844 0.333738 H\n0.547990 0.869108 0.743991 H\n0.452010 0.130892 0.256009 H\n0.047990 0.130892 0.756009 H\n0.952010 0.869108 0.243991 H\n0.844155 0.609488 0.500315 H\n0.155845 0.390512 0.499685 H\n0.344155 0.390512 0.999685 H\n0.655845 0.609488 0.000315 H\n0.986075 0.713141 0.758595 H\n0.013925 0.286859 0.241405 H\n0.486075 0.286859 0.741405 H\n0.513925 0.713141 0.258595 H\n0.484187 0.567632 0.617788 H\n0.515813 0.432368 0.382212 H\n0.984187 0.432368 0.882212 H\n0.015813 0.567632 0.117788 H\n0.106204 0.868810 0.760720 H\n0.893796 0.131190 0.239280 H\n0.606204 0.131190 0.739280 H\n0.393796 0.868810 0.260720 H\n0.568715 0.635568 0.558510 H\n0.431285 0.364432 0.441490 H\n0.068715 0.364432 0.941490 H\n0.931285 0.635568 0.058510 H\n0.914685 0.907120 0.626785 H\n0.085315 0.092880 0.373215 H\n0.414685 0.092880 0.873215 H\n0.585315 0.907120 0.126785 H\n0.898533 0.847440 0.893628 H\n0.101467 0.152560 0.106372 H\n0.398533 0.152560 0.606372 H\n0.601467 0.847440 0.393628 H\n0.741172 0.226972 0.998218 H\n0.258828 0.773028 0.001782 H\n0.241172 0.773028 0.501782 H\n0.758828 0.226972 0.498218 H\n0.663391 0.713874 0.751267 H\n0.336609 0.286126 0.248733 H\n0.163391 0.286126 0.748733 H\n0.836609 0.713874 0.251267 H\n0.297590 0.888118 0.669246 H\n0.702410 0.111882 0.330754 H\n0.797590 0.111882 0.830754 H\n0.202410 0.888118 0.169246 H\n0.781677 0.866542 0.565832 H\n0.218323 0.133458 0.434168 H\n0.281677 0.133458 0.934168 H\n0.718323 0.866542 0.065832 H\n0.796676 0.691696 0.865557 H\n0.203324 0.308304 0.134443 H\n0.296676 0.308304 0.634443 H\n0.703324 0.691696 0.365557 H\n0.681508 0.494903 0.682137 H\n0.318492 0.505097 0.317863 H\n0.181508 0.505097 0.817863 H\n0.818492 0.494903 0.182137 H\n0.917790 0.501533 0.672503 H\n0.082210 0.498467 0.327497 H\n0.417790 0.498467 0.827497 H\n0.582210 0.501533 0.172503 H\n0.326060 0.735748 0.867785 H\n0.673940 0.264252 0.132215 H\n0.826060 0.264252 0.632215 H\n0.173940 0.735748 0.367785 H\n0.291154 0.930682 0.906202 C\n0.708846 0.069318 0.093798 C\n0.791154 0.069318 0.593798 C\n0.208846 0.930682 0.406202 C\n0.767295 0.559355 0.607378 C\n0.232705 0.440645 0.392622 C\n0.267295 0.440645 0.892622 C\n0.732705 0.559355 0.107378 C\n0.789704 0.736894 0.952199 C\n0.210296 0.263106 0.047801 C\n0.289704 0.263106 0.547801 C\n0.710296 0.736894 0.452199 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