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{
"id": "mp-1200773",
"created_at": "2022-09-04T14:46:55.091360Z",
"structure_string": "Li16 B16 H72 N8\n1.0\n7.548171 0.000000 0.000000\n0.000000 9.186478 0.000000\n0.000000 0.000000 13.899896\nLi B H N\n16 16 72 8\ndirect\n0.129685 0.204577 0.719239 Li\n0.870315 0.704577 0.780761 Li\n0.370315 0.795423 0.219239 Li\n0.629685 0.295423 0.280761 Li\n0.870315 0.795423 0.280761 Li\n0.129685 0.295423 0.219239 Li\n0.629685 0.204577 0.780761 Li\n0.370315 0.704577 0.719239 Li\n0.098046 0.857456 0.550043 Li\n0.901954 0.357456 0.949957 Li\n0.401954 0.142544 0.050043 Li\n0.598046 0.642544 0.449957 Li\n0.901954 0.142544 0.449957 Li\n0.098046 0.642544 0.050043 Li\n0.598046 0.857456 0.949957 Li\n0.401954 0.357456 0.550043 Li\n0.114609 0.872444 0.726858 B\n0.885391 0.372444 0.773142 B\n0.385391 0.127556 0.226858 B\n0.614609 0.627556 0.273142 B\n0.885391 0.127556 0.273142 B\n0.114609 0.627556 0.226858 B\n0.614609 0.872444 0.773142 B\n0.385391 0.372444 0.726858 B\n0.316444 0.665379 0.524257 B\n0.683556 0.165379 0.975743 B\n0.183556 0.334621 0.024257 B\n0.816444 0.834621 0.475743 B\n0.683556 0.334621 0.475743 B\n0.316444 0.834621 0.024257 B\n0.816444 0.665379 0.975743 B\n0.183556 0.165379 0.524257 B\n0.221320 0.009505 0.833652 H\n0.778680 0.509505 0.666348 H\n0.278680 0.990495 0.333652 H\n0.721320 0.490495 0.166348 H\n0.778680 0.990495 0.166348 H\n0.221320 0.490495 0.333652 H\n0.721320 0.009505 0.666348 H\n0.278680 0.509505 0.833652 H\n0.007497 0.015375 0.832704 H\n0.992503 0.515375 0.667296 H\n0.492503 0.984625 0.332704 H\n0.507497 0.484625 0.167296 H\n0.992503 0.984625 0.167296 H\n0.007497 0.484625 0.332704 H\n0.507497 0.015375 0.667296 H\n0.492503 0.515375 0.832704 H\n0.126127 0.756631 0.773689 H\n0.873873 0.256631 0.726311 H\n0.373873 0.243369 0.273689 H\n0.626127 0.743369 0.226311 H\n0.873873 0.243369 0.226311 H\n0.126127 0.743369 0.273689 H\n0.626127 0.756631 0.726311 H\n0.373873 0.256631 0.773689 H\n0.978731 0.863277 0.677538 H\n0.021269 0.363277 0.822462 H\n0.521269 0.136723 0.177538 H\n0.478731 0.636723 0.322462 H\n0.021269 0.136723 0.322462 H\n0.978731 0.636723 0.177538 H\n0.478731 0.863277 0.822462 H\n0.521269 0.363277 0.677538 H\n0.242303 0.874780 0.670503 H\n0.757697 0.374780 0.829497 H\n0.257697 0.125220 0.170503 H\n0.742303 0.625220 0.329497 H\n0.757697 0.125220 0.329497 H\n0.242303 0.625220 0.170503 H\n0.742303 0.874780 0.829497 H\n0.257697 0.374780 0.670503 H\n0.337934 0.556237 0.474072 H\n0.662066 0.056237 0.025928 H\n0.162066 0.443763 0.974072 H\n0.837934 0.943763 0.525928 H\n0.662066 0.443763 0.525928 H\n0.337934 0.943763 0.974072 H\n0.837934 0.556237 0.025928 H\n0.162066 0.056237 0.474072 H\n0.298976 0.769933 0.469915 H\n0.701024 0.269933 0.030085 H\n0.201024 0.230067 0.969915 H\n0.798976 0.730067 0.530085 H\n0.701024 0.230067 0.530085 H\n0.298976 0.730067 0.969915 H\n0.798976 0.769933 0.030085 H\n0.201024 0.269933 0.469915 H\n0.447520 0.687032 0.574965 H\n0.552480 0.187032 0.925035 H\n0.052480 0.312968 0.074965 H\n0.947520 0.812968 0.425035 H\n0.552480 0.312968 0.425035 H\n0.447520 0.812968 0.074965 H\n0.947520 0.687032 0.925035 H\n0.052480 0.187032 0.574965 H\n0.185294 0.646078 0.573955 H\n0.814706 0.146078 0.926045 H\n0.314706 0.353922 0.073955 H\n0.685294 0.853922 0.426045 H\n0.814706 0.353922 0.426045 H\n0.185294 0.853922 0.073955 H\n0.685294 0.646078 0.926045 H\n0.314706 0.146078 0.573955 H\n0.115595 0.011938 0.787939 N\n0.884405 0.511938 0.712061 N\n0.384405 0.988062 0.287939 N\n0.615595 0.488062 0.212061 N\n0.884405 0.988062 0.212061 N\n0.115595 0.488062 0.287939 N\n0.615595 0.011938 0.712061 N\n0.384405 0.511938 0.787939 N\n",
"nsites": 112,
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"elements": [
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"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8074249115610553,
"density_atomic": 0.11620256168642822,
"volume": 963.8341734860476,
"volume_molar": 5.182450948242178,
"formula_full": "Li16 B16 H72 N8",
"formula_reduced": "Li2B2H9N",
"formula_anonymous": "AB2C2D9",
"energy": -492.69961558,
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"updated_at": "2021-11-28T01:37:45.856000Z",
"spacegroup": 61
},
{
"id": "mp-771705",
"created_at": "2022-09-04T14:46:52.933974Z",
"structure_string": "Li4 Mn4 Nb4 O16\n1.0\n6.280162 -0.000007 0.000018\n-0.000007 6.288198 0.000053\n0.000025 0.000073 8.637058\nLi Mn Nb O\n4 4 4 16\ndirect\n0.000004 0.222590 0.999999 Li\n0.000005 0.777413 0.499998 Li\n0.222530 0.000002 0.249998 Li\n0.777480 0.000001 0.749998 Li\n0.743966 0.255717 0.375761 Mn\n0.743969 0.744297 0.124239 Mn\n0.256020 0.255679 0.624290 Mn\n0.256002 0.744293 0.875732 Mn\n0.219149 0.500000 0.250004 Nb\n0.499999 0.219353 0.999994 Nb\n0.499995 0.780648 0.500006 Nb\n0.780851 0.500001 0.749998 Nb\n0.026983 0.265590 0.253293 O\n0.026987 0.734413 0.246704 O\n0.265437 0.027266 0.996784 O\n0.265435 0.972734 0.503213 O\n0.734572 0.027280 0.003195 O\n0.734577 0.972721 0.496802 O\n0.973021 0.265599 0.746707 O\n0.973019 0.734407 0.753290 O\n0.268789 0.482112 0.019534 O\n0.268791 0.517880 0.480467 O\n0.482316 0.268792 0.230521 O\n0.482315 0.731214 0.269475 O\n0.517685 0.268791 0.769465 O\n0.517678 0.731207 0.730534 O\n0.731212 0.517900 0.519544 O\n0.731214 0.482100 0.980453 O\n",
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"elements": [
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],
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"density": 4.260492653528718,
"density_atomic": 0.08209092333719091,
"volume": 341.085212124965,
"volume_molar": 7.335939852039278,
"formula_full": "Li4 Mn4 Nb4 O16",
"formula_reduced": "LiMnNbO4",
"formula_anonymous": "ABCD4",
"energy": -238.32943081,
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"updated_at": "2021-11-28T01:37:43.606000Z",
"spacegroup": 95
},
{
"id": "mp-777569",
"created_at": "2022-09-04T14:46:57.886629Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.765920 -0.005233 -0.008788\n-0.005238 4.765833 0.008777\n-0.017116 0.017092 9.238787\nTa Cr N O\n4 2 2 10\ndirect\n0.988266 0.011739 0.343597 Ta\n0.992472 0.007538 0.672958 Ta\n0.495668 0.504331 0.166859 Ta\n0.479534 0.520463 0.830031 Ta\n0.502658 0.497370 0.499217 Cr\n0.003230 0.996779 0.999998 Cr\n0.198043 0.801956 0.833016 N\n0.803339 0.196661 0.497530 N\n0.196280 0.803721 0.497852 O\n0.204686 0.795265 0.165119 O\n0.805813 0.194186 0.168894 O\n0.805539 0.194464 0.831841 O\n0.307104 0.300121 0.327527 O\n0.699877 0.692897 0.327527 O\n0.306909 0.301253 0.668242 O\n0.698748 0.693093 0.668244 O\n0.313209 0.301372 0.000775 O\n0.698623 0.686793 0.000775 O\n",
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"elements": [
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],
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"density": 8.038156745504136,
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"volume": 209.8442331581553,
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"formula_full": "Ta4 Cr2 N2 O10",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -181.01754985,
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},
{
"id": "mp-1522214",
"created_at": "2022-09-04T14:46:38.902539Z",
"structure_string": "Ba1 Sr1 Y1 V1 O6\n1.0\n0.000000 -4.144616 -4.144616\n4.144616 0.000000 -4.144616\n4.144616 -4.144616 0.000000\nBa Sr Y V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 V\n0.769304 0.230696 0.230696 O\n0.230696 0.769304 0.769304 O\n0.769304 0.230696 0.769304 O\n0.230696 0.769304 0.230696 O\n0.769304 0.769304 0.230696 O\n0.230696 0.230696 0.769304 O\n",
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"elements": [
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],
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"formula_full": "Ba1 Sr1 Y1 V1 O6",
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"spacegroup": 216
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{
"id": "mp-1245276",
"created_at": "2022-09-04T14:46:36.790197Z",
"structure_string": "Ba50 O50\n1.0\n13.166729 0.378604 -0.578403\n0.383682 13.928512 -0.792812\n-0.572490 -0.806671 14.292678\nBa O\n50 50\ndirect\n0.546081 0.743575 0.586594 Ba\n0.004680 0.652253 0.363142 Ba\n0.143738 0.875214 0.206151 Ba\n0.089076 0.214933 0.795964 Ba\n0.277684 0.951442 0.942564 Ba\n0.862932 0.835890 0.548487 Ba\n0.724655 0.687141 0.779988 Ba\n0.629204 0.834966 0.293062 Ba\n0.022624 0.784285 0.889117 Ba\n0.033865 0.122940 0.519411 Ba\n0.303152 0.293487 0.985080 Ba\n0.266112 0.258306 0.634351 Ba\n0.296508 0.757299 0.432751 Ba\n0.852263 0.976905 0.298753 Ba\n0.685465 0.306595 0.304100 Ba\n0.313502 0.288118 0.256457 Ba\n0.032331 0.116657 0.032450 Ba\n0.479669 0.484734 0.378504 Ba\n0.975881 0.274900 0.304861 Ba\n0.748447 0.123847 0.518879 Ba\n0.626602 0.442912 0.639370 Ba\n0.536084 0.087469 0.234874 Ba\n0.477659 0.977106 0.450610 Ba\n0.374146 0.550029 0.648743 Ba\n0.044757 0.387583 0.066776 Ba\n0.315089 0.974704 0.654530 Ba\n0.802310 0.964317 0.041197 Ba\n0.254213 0.626331 0.999475 Ba\n0.879856 0.358231 0.572364 Ba\n0.565196 0.950977 0.942721 Ba\n0.401331 0.793003 0.136755 Ba\n0.899728 0.750053 0.165805 Ba\n0.261663 0.061190 0.341741 Ba\n0.522806 0.484636 0.881298 Ba\n0.801464 0.475845 0.156170 Ba\n0.805913 0.221409 0.808251 Ba\n0.767314 0.978336 0.777289 Ba\n0.043590 0.975560 0.755281 Ba\n0.136859 0.473100 0.489891 Ba\n0.167586 0.727359 0.658460 Ba\n0.944298 0.606266 0.662448 Ba\n0.211698 0.552622 0.218746 Ba\n0.862178 0.491210 0.887876 Ba\n0.521585 0.464724 0.126187 Ba\n0.651133 0.232770 0.029712 Ba\n0.403385 0.744975 0.821208 Ba\n0.478366 0.169209 0.796900 Ba\n0.166365 0.474212 0.811905 Ba\n0.729081 0.563777 0.450863 Ba\n0.503057 0.244246 0.521610 Ba\n0.765464 0.849605 0.888593 O\n0.382230 0.600501 0.143121 O\n0.661159 0.127640 0.861028 O\n0.521601 0.797656 0.426997 O\n0.214706 0.813096 0.058280 O\n0.524381 0.574407 0.530881 O\n0.908779 0.060743 0.874686 O\n0.691534 0.485075 0.993918 O\n0.663232 0.495419 0.275722 O\n0.152128 0.654596 0.483587 O\n0.977506 0.795626 0.697030 O\n0.723146 0.264362 0.647662 O\n0.183139 0.841534 0.821275 O\n0.406115 0.171930 0.370309 O\n0.201909 0.456220 0.020889 O\n0.421260 0.373286 0.627279 O\n0.804479 0.506203 0.717486 O\n0.488828 0.327281 0.959023 O\n0.448828 0.830216 0.983262 O\n0.286346 0.938983 0.456875 O\n0.419341 0.005165 0.831666 O\n0.752137 0.861228 0.167150 O\n0.859998 0.013945 0.617207 O\n0.336568 0.577503 0.845358 O\n0.351136 0.773189 0.629971 O\n0.093681 0.144298 0.359389 O\n0.861785 0.216169 0.426023 O\n0.500162 0.311613 0.209648 O\n0.549579 0.619689 0.763029 O\n0.991730 0.529725 0.200502 O\n0.148249 0.077428 0.663556 O\n0.750806 0.712922 0.603767 O\n0.153024 0.249952 0.125928 O\n0.427303 0.117718 0.614425 O\n0.953411 0.329619 0.895374 O\n0.823332 0.297377 0.174263 O\n0.281946 0.448254 0.352576 O\n0.924438 0.511937 0.484029 O\n0.148494 0.091408 0.914525 O\n0.630810 0.070955 0.083568 O\n0.664964 0.010093 0.365377 O\n0.255120 0.295024 0.809390 O\n0.005483 0.607837 0.855140 O\n0.145935 0.723380 0.273176 O\n0.881738 0.807430 0.351537 O\n0.062535 0.293071 0.606904 O\n0.436820 0.942904 0.255097 O\n0.167180 0.538540 0.656427 O\n0.637382 0.387023 0.462939 O\n0.966565 0.918022 0.143320 O\n",
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"formula_full": "Ba50 O50",
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{
"id": "mp-1280674",
"created_at": "2022-09-04T14:46:52.567450Z",
"structure_string": "Na1 Mn2 Mo2 H3 O10\n1.0\n4.317489 3.325310 -2.117028\n4.317418 -3.325065 -2.116787\n0.025561 0.000282 -7.812815\nNa Mn Mo H O\n1 2 2 3 10\ndirect\n0.502838 0.497210 0.499994 Na\n0.503530 0.994360 0.000172 Mn\n0.006145 0.494857 0.000276 Mn\n0.090075 0.082682 0.704726 Mo\n0.917166 0.909883 0.295299 Mo\n0.507927 0.494324 0.999203 H\n0.681416 0.669210 0.779859 H\n0.330718 0.318520 0.219990 H\n0.760148 0.754322 0.526532 O\n0.245837 0.239861 0.473710 O\n0.830927 0.822552 0.126552 O\n0.177423 0.168976 0.873513 O\n0.647996 0.635432 0.919677 O\n0.364227 0.351712 0.080293 O\n0.818373 0.248418 0.263263 O\n0.751597 0.181502 0.736831 O\n0.255625 0.809967 0.263600 O\n0.190033 0.744211 0.736511 O\n",
"nsites": 18,
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"H",
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],
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"formula_full": "Na1 Mn2 Mo2 H3 O10",
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{
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