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{
"id": "mp-1047644",
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"structure_string": "Mg2 W4 O8\n1.0\n1.568842 -5.248490 0.000000\n1.568842 5.248490 0.000000\n0.000000 0.000000 10.341925\nMg W O\n2 4 8\ndirect\n0.391630 0.608370 0.750000 Mg\n0.608370 0.391630 0.250000 Mg\n0.132366 0.867634 0.925767 W\n0.867634 0.132366 0.425767 W\n0.867634 0.132366 0.074233 W\n0.132366 0.867634 0.574233 W\n0.771180 0.228820 0.615075 O\n0.228820 0.771180 0.384925 O\n0.500000 0.500000 0.500000 O\n0.771180 0.228820 0.884925 O\n0.980592 0.019408 0.250000 O\n0.500000 0.500000 0.000000 O\n0.019408 0.980592 0.750000 O\n0.228820 0.771180 0.115075 O\n",
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{
"id": "mp-559638",
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"structure_string": "K12 Np4 O8 F20\n1.0\n-4.665166 4.665166 9.204687\n4.665166 -4.665166 9.204687\n4.665166 4.665166 -9.204687\nK Np O F\n12 4 8 20\ndirect\n0.750000 0.250000 0.500000 K\n0.375000 0.916751 0.041751 K\n0.375000 0.333249 0.458249 K\n0.875000 0.916751 0.541751 K\n0.875000 0.333249 0.958249 K\n0.500000 0.500000 0.000000 K\n0.083249 0.125000 0.458249 K\n0.666751 0.625000 0.541751 K\n0.666751 0.125000 0.041751 K\n0.250000 0.750000 0.500000 K\n0.083249 0.625000 0.958249 K\n0.000000 0.000000 0.000000 K\n0.272058 0.272058 0.000000 Np\n0.477942 0.977942 0.500000 Np\n0.727942 0.727942 0.000000 Np\n0.022058 0.522058 0.500000 Np\n0.476662 0.780780 0.304118 O\n0.922544 0.726662 0.195882 O\n0.827456 0.523338 0.304118 O\n0.219220 0.523338 0.695882 O\n0.530780 0.726662 0.804118 O\n0.273338 0.469220 0.195882 O\n0.476662 0.172544 0.695882 O\n0.273338 0.077456 0.804118 O\n0.223828 0.369790 0.854037 F\n0.289934 0.020709 0.269225 F\n0.515753 0.369790 0.145963 F\n0.460066 0.229291 0.230775 F\n0.146400 0.146400 0.000000 F\n0.979291 0.710066 0.730775 F\n0.630210 0.776172 0.145963 F\n0.603600 0.103600 0.500000 F\n0.770709 0.539934 0.769225 F\n0.770709 0.001484 0.230775 F\n0.526172 0.880210 0.645963 F\n0.119790 0.473828 0.354037 F\n0.853600 0.853600 0.000000 F\n0.234247 0.880210 0.354037 F\n0.896400 0.396400 0.500000 F\n0.751484 0.020709 0.730775 F\n0.998516 0.229291 0.769225 F\n0.630210 0.484247 0.854037 F\n0.119790 0.765753 0.645963 F\n0.979291 0.248516 0.269225 F\n",
"nsites": 44,
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"elements": [
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"formula_full": "K12 Np4 O8 F20",
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"updated_at": "2021-11-28T01:34:49.845000Z",
"spacegroup": 141
},
{
"id": "mp-1193024",
"created_at": "2022-09-04T14:40:12.900561Z",
"structure_string": "Cs4 Fe2 H4 Cl10 O2\n1.0\n-7.558445 0.000000 0.000000\n0.000000 0.000000 -8.321330\n3.779222 -8.962092 0.000000\nCs Fe H Cl O\n4 2 4 10 2\ndirect\n0.529110 0.750000 0.058220 Cs\n0.470890 0.250000 0.941780 Cs\n0.247185 0.750000 0.494369 Cs\n0.752815 0.250000 0.505631 Cs\n0.879942 0.750000 0.759884 Fe\n0.120058 0.250000 0.240116 Fe\n0.033472 0.654100 0.066944 H\n0.966528 0.345900 0.933056 H\n0.033472 0.845900 0.066944 H\n0.966528 0.154100 0.933056 H\n0.750129 0.750000 0.500257 Cl\n0.249871 0.250000 0.499743 Cl\n0.111777 0.956329 0.778858 Cl\n0.332919 0.043671 0.221142 Cl\n0.111777 0.543671 0.778858 Cl\n0.332919 0.456329 0.221142 Cl\n0.888223 0.043671 0.221142 Cl\n0.667081 0.956329 0.778858 Cl\n0.888223 0.456329 0.221142 Cl\n0.667081 0.543671 0.778858 Cl\n0.002099 0.750000 0.004199 O\n0.997901 0.250000 0.995801 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"H",
"Cl",
"O"
],
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"density": 3.0456600398247344,
"density_atomic": 0.03902905900741314,
"volume": 563.6825626726318,
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"formula_full": "Cs4 Fe2 H4 Cl10 O2",
"formula_reduced": "Cs2FeH2Cl5O",
"formula_anonymous": "ABC2D2E5",
"energy": -98.66575332,
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"spacegroup": 63
},
{
"id": "mp-1232108",
"created_at": "2022-09-04T14:40:13.021222Z",
"structure_string": "Ce16 Mg8 Se32\n1.0\n13.640067 0.000000 0.000000\n0.000000 8.209317 0.000000\n0.000000 0.000000 13.704098\nCe Mg Se\n16 8 32\ndirect\n0.107963 0.884865 0.685852 Ce\n0.892037 0.115135 0.185852 Ce\n0.392037 0.884865 0.185852 Ce\n0.607963 0.115135 0.685852 Ce\n0.125755 0.383830 0.326066 Ce\n0.874245 0.616170 0.826066 Ce\n0.374245 0.383830 0.826066 Ce\n0.625755 0.616170 0.326066 Ce\n0.133468 0.630257 0.992917 Ce\n0.866532 0.369743 0.492917 Ce\n0.366532 0.630257 0.492917 Ce\n0.633468 0.369743 0.992917 Ce\n0.134421 0.130374 0.993009 Ce\n0.865579 0.869626 0.493009 Ce\n0.365579 0.130374 0.493009 Ce\n0.634421 0.869626 0.993009 Ce\n0.110727 0.384579 0.692491 Mg\n0.889273 0.615421 0.192491 Mg\n0.389273 0.384579 0.192491 Mg\n0.610727 0.615421 0.692491 Mg\n0.125090 0.879835 0.320225 Mg\n0.874910 0.120165 0.820225 Mg\n0.374910 0.879835 0.820225 Mg\n0.625090 0.120165 0.320225 Mg\n0.010787 0.880675 0.879677 Se\n0.989213 0.119325 0.379677 Se\n0.489213 0.880675 0.379677 Se\n0.510787 0.119325 0.879677 Se\n0.028292 0.381459 0.129323 Se\n0.971708 0.618541 0.629323 Se\n0.471708 0.381459 0.629323 Se\n0.528292 0.618541 0.129323 Se\n0.023830 0.372960 0.868225 Se\n0.976170 0.627040 0.368225 Se\n0.476170 0.372960 0.368225 Se\n0.523830 0.627040 0.868225 Se\n0.045183 0.873733 0.139664 Se\n0.954817 0.126268 0.639664 Se\n0.454817 0.873733 0.639664 Se\n0.545183 0.126268 0.139664 Se\n0.208579 0.880855 0.497655 Se\n0.791421 0.119145 0.997655 Se\n0.291421 0.880855 0.997655 Se\n0.708579 0.119145 0.497655 Se\n0.209810 0.381730 0.522551 Se\n0.790190 0.618270 0.022551 Se\n0.290190 0.381730 0.022551 Se\n0.709810 0.618270 0.522551 Se\n0.232424 0.134221 0.773132 Se\n0.767576 0.865779 0.273132 Se\n0.267576 0.134221 0.273132 Se\n0.732424 0.865779 0.773132 Se\n0.233462 0.636598 0.776213 Se\n0.766538 0.363402 0.276213 Se\n0.266538 0.636598 0.276213 Se\n0.733462 0.363402 0.776213 Se\n",
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"elements": [
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"Mg",
"Se"
],
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"density": 5.37057501866159,
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"volume": 1534.525060635814,
"volume_molar": 16.502010562315014,
"formula_full": "Ce16 Mg8 Se32",
"formula_reduced": "Ce2MgSe4",
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"energy": -324.23370568,
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"spacegroup": 29
},
{
"id": "mp-555385",
"created_at": "2022-09-04T14:40:12.729659Z",
"structure_string": "Ca8 Mn8 B16 O40\n1.0\n11.552311 0.000000 0.000000\n0.000000 5.736486 0.000000\n0.000000 2.727570 12.236230\nCa Mn B O\n8 8 16 40\ndirect\n0.880812 0.873704 0.091554 Ca\n0.619188 0.373704 0.091554 Ca\n0.380812 0.626296 0.908446 Ca\n0.119188 0.126296 0.908446 Ca\n0.872034 0.853536 0.586874 Ca\n0.627966 0.353536 0.586874 Ca\n0.127966 0.146464 0.413126 Ca\n0.372034 0.646464 0.413126 Ca\n0.128163 0.755027 0.235986 Mn\n0.627786 0.749563 0.262204 Mn\n0.371837 0.255027 0.235986 Mn\n0.871837 0.244973 0.764014 Mn\n0.372214 0.250437 0.737796 Mn\n0.628163 0.744973 0.764014 Mn\n0.872214 0.249563 0.262204 Mn\n0.127786 0.750437 0.737796 Mn\n0.875019 0.370176 0.990839 B\n0.880816 0.352218 0.488671 B\n0.119184 0.647782 0.511329 B\n0.875689 0.699996 0.327323 B\n0.380816 0.147782 0.511329 B\n0.624981 0.870176 0.990839 B\n0.115582 0.293352 0.172052 B\n0.624311 0.199996 0.327323 B\n0.384418 0.793352 0.172052 B\n0.615582 0.206648 0.827948 B\n0.619184 0.852218 0.488671 B\n0.124981 0.629824 0.009161 B\n0.375689 0.800004 0.672677 B\n0.884418 0.706648 0.827948 B\n0.375019 0.129824 0.009161 B\n0.124311 0.300004 0.672677 B\n0.086663 0.800468 0.062194 O\n0.946271 0.605407 0.259277 O\n0.665776 0.777004 0.590820 O\n0.053729 0.394593 0.740723 O\n0.676817 0.808408 0.091005 O\n0.309601 0.896021 0.233807 O\n0.112309 0.380767 0.057186 O\n0.165776 0.722996 0.409180 O\n0.446271 0.894593 0.740723 O\n0.194972 0.111137 0.714761 O\n0.176817 0.691592 0.908995 O\n0.809601 0.603979 0.766193 O\n0.074161 0.808149 0.566181 O\n0.425839 0.308149 0.566181 O\n0.823183 0.308408 0.091005 O\n0.305028 0.611137 0.714761 O\n0.834224 0.277004 0.590820 O\n0.887691 0.619233 0.942814 O\n0.045773 0.107193 0.221703 O\n0.694972 0.388863 0.285239 O\n0.690399 0.103979 0.766193 O\n0.190399 0.396021 0.233807 O\n0.574161 0.691851 0.433819 O\n0.545773 0.392807 0.778297 O\n0.805028 0.888863 0.285239 O\n0.627454 0.102325 0.442271 O\n0.387691 0.880767 0.057186 O\n0.954227 0.892807 0.778297 O\n0.372546 0.897675 0.557729 O\n0.454227 0.607193 0.221703 O\n0.913337 0.199532 0.937806 O\n0.553729 0.105407 0.259277 O\n0.334224 0.222996 0.409180 O\n0.872546 0.602325 0.442271 O\n0.612309 0.119233 0.942814 O\n0.586663 0.699532 0.937806 O\n0.413337 0.300468 0.062194 O\n0.127454 0.397675 0.557729 O\n0.323183 0.191592 0.908995 O\n0.925839 0.191851 0.433819 O\n",
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"volume": 810.8909280492439,
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"formula_full": "Ca8 Mn8 B16 O40",
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"energy": -601.5276307099999,
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},
{
"id": "mp-705004",
"created_at": "2022-09-04T14:40:12.749438Z",
"structure_string": "Li2 Ni2 P10 O30\n1.0\n9.493576 0.000000 0.000000\n0.000000 5.384713 0.000000\n0.000000 4.696872 12.359125\nLi Ni P O\n2 2 10 30\ndirect\n0.295239 0.939585 0.416933 Li\n0.704761 0.939585 0.916933 Li\n0.985208 0.031122 0.497805 Ni\n0.014792 0.031122 0.997805 Ni\n0.000405 0.016849 0.247231 P\n0.521608 0.552606 0.353084 P\n0.192911 0.367712 0.584558 P\n0.181417 0.628788 0.912975 P\n0.478691 0.445698 0.647397 P\n0.818583 0.628788 0.412975 P\n0.521309 0.445698 0.147397 P\n0.807089 0.367712 0.084558 P\n0.999595 0.016849 0.747231 P\n0.478392 0.552606 0.853084 P\n0.891056 0.771809 0.296402 O\n0.104292 0.269231 0.695673 O\n0.514946 0.281321 0.934345 O\n0.344838 0.693632 0.882036 O\n0.149442 0.771326 0.989459 O\n0.841575 0.205990 0.014650 O\n0.398382 0.742619 0.331288 O\n0.850558 0.771326 0.489459 O\n0.108944 0.771809 0.796402 O\n0.585794 0.512617 0.247573 O\n0.922520 0.059520 0.839923 O\n0.819720 0.664448 0.034416 O\n0.494632 0.706121 0.553782 O\n0.610192 0.277890 0.676534 O\n0.650353 0.273174 0.129277 O\n0.077911 0.967680 0.157193 O\n0.655162 0.693632 0.382036 O\n0.349647 0.273174 0.629277 O\n0.601618 0.742619 0.831288 O\n0.485054 0.281321 0.434345 O\n0.846481 0.337000 0.448537 O\n0.077480 0.059520 0.339923 O\n0.895708 0.269231 0.195673 O\n0.922089 0.967680 0.657193 O\n0.158425 0.205990 0.514650 O\n0.414206 0.512617 0.747573 O\n0.505368 0.706121 0.053782 O\n0.389808 0.277890 0.176534 O\n0.180280 0.664448 0.534416 O\n0.153519 0.337000 0.948537 O\n",
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},
{
"id": "mp-1210814",
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"structure_string": "Na4 P4 O24\n1.0\n3.915756 6.420555 0.000000\n-3.915756 6.420555 0.000000\n0.000000 5.804975 10.827138\nNa P O\n4 4 24\ndirect\n0.360839 0.160127 0.255628 Na\n0.639161 0.839873 0.744372 Na\n0.839873 0.639161 0.244372 Na\n0.160127 0.360839 0.755628 Na\n0.873128 0.144383 0.106575 P\n0.126872 0.855617 0.893425 P\n0.855617 0.126872 0.393425 P\n0.144383 0.873128 0.606575 P\n0.736050 0.981155 0.468930 O\n0.263950 0.018845 0.531070 O\n0.018845 0.263950 0.031070 O\n0.981155 0.736050 0.968930 O\n0.461511 0.722429 0.100207 O\n0.538489 0.277571 0.899793 O\n0.277571 0.538489 0.399793 O\n0.722429 0.461511 0.600207 O\n0.644406 0.252308 0.140563 O\n0.355594 0.747692 0.859437 O\n0.747692 0.355594 0.359437 O\n0.252308 0.644406 0.640563 O\n0.540327 0.814986 0.119914 O\n0.459673 0.185014 0.880086 O\n0.185014 0.459673 0.380086 O\n0.814986 0.540327 0.619914 O\n0.913418 0.966909 0.652113 O\n0.086582 0.033091 0.347887 O\n0.033091 0.086582 0.847887 O\n0.966909 0.913418 0.152113 O\n0.538016 0.864909 0.389954 O\n0.461984 0.135091 0.610046 O\n0.135091 0.461984 0.110046 O\n0.864909 0.538016 0.889954 O\n",
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