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{
"id": "mp-1202794",
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"structure_string": "Si20 H114 C38\n1.0\n5.508112 8.459450 0.000000\n-5.508112 8.459450 0.000000\n0.000000 6.584995 21.896969\nSi H C\n20 114 38\ndirect\n0.071855 0.931195 0.552790 Si\n0.068805 0.928145 0.447210 Si\n0.941279 0.810369 0.638681 Si\n0.189631 0.058721 0.361319 Si\n0.035548 0.791800 0.728600 Si\n0.208200 0.964452 0.271400 Si\n0.878830 0.769297 0.823990 Si\n0.230703 0.121170 0.176010 Si\n0.654070 0.974545 0.834800 Si\n0.025455 0.345930 0.165200 Si\n0.587285 0.087121 0.736756 Si\n0.912879 0.412715 0.263244 Si\n0.679537 0.926643 0.662913 Si\n0.073357 0.320463 0.337087 Si\n0.995179 0.569165 0.620529 Si\n0.430835 0.004821 0.379471 Si\n0.669081 0.147976 0.885548 Si\n0.852024 0.330919 0.114452 Si\n0.466351 0.895306 0.898805 Si\n0.104694 0.533649 0.101195 Si\n0.278544 0.853766 0.611591 H\n0.146234 0.721456 0.388409 H\n0.320409 0.727626 0.561607 H\n0.272374 0.679591 0.438393 H\n0.337140 0.900938 0.532564 H\n0.099062 0.662860 0.467436 H\n0.077306 0.183295 0.528719 H\n0.816705 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0.776113 H\n0.754631 0.668163 0.223887 H\n0.588233 0.338692 0.731529 H\n0.661308 0.411767 0.268471 H\n0.762371 0.224474 0.697784 H\n0.775526 0.237629 0.302216 H\n0.611259 0.296998 0.657791 H\n0.703002 0.388741 0.342209 H\n0.475211 0.082368 0.603355 H\n0.917632 0.524789 0.396645 H\n0.633138 0.127398 0.569970 H\n0.872602 0.366862 0.430030 H\n0.624446 0.963584 0.558280 H\n0.036416 0.375554 0.441720 H\n0.609726 0.717626 0.656947 H\n0.282374 0.390274 0.343053 H\n0.631597 0.707719 0.732903 H\n0.292281 0.368403 0.267097 H\n0.472059 0.838790 0.704395 H\n0.161210 0.527941 0.295605 H\n0.923312 0.473087 0.547102 H\n0.526913 0.076688 0.452898 H\n0.765919 0.596408 0.586542 H\n0.403592 0.234081 0.413458 H\n0.877627 0.665542 0.525031 H\n0.334458 0.122373 0.474969 H\n0.233115 0.537058 0.545866 H\n0.462942 0.766885 0.454134 H\n0.266907 0.461119 0.621732 H\n0.538881 0.733093 0.378268 H\n0.213517 0.367381 0.580521 H\n0.632619 0.786483 0.419479 H\n0.025214 0.418685 0.725134 H\n0.581315 0.974786 0.274866 H\n0.841957 0.474471 0.712279 H\n0.525529 0.158043 0.287721 H\n0.984885 0.331023 0.676840 H\n0.668977 0.015115 0.323160 H\n0.518154 0.383855 0.825770 H\n0.616145 0.481846 0.174230 H\n0.404713 0.320912 0.888879 H\n0.679088 0.595287 0.111121 H\n0.517678 0.405504 0.900574 H\n0.594496 0.482322 0.099426 H\n0.943046 0.083976 0.865560 H\n0.916024 0.056954 0.134440 H\n0.857745 0.236919 0.811972 H\n0.763081 0.142255 0.188028 H\n0.845543 0.259104 0.887988 H\n0.740896 0.154457 0.112012 H\n0.675208 0.163599 0.990882 H\n0.836401 0.324792 0.009118 H\n0.545348 0.084994 0.992486 H\n0.915006 0.454652 0.007514 H\n0.735826 0.975867 0.983918 H\n0.024133 0.264174 0.016082 H\n0.323993 0.747010 0.895881 H\n0.252990 0.676007 0.104119 H\n0.353247 0.849191 0.822334 H\n0.150809 0.646753 0.177666 H\n0.496449 0.686852 0.847928 H\n0.313148 0.503551 0.152072 H\n0.612406 0.666023 0.963064 H\n0.333977 0.387594 0.036936 H\n0.577305 0.822590 0.995435 H\n0.177410 0.422695 0.004565 H\n0.435295 0.755645 0.002835 H\n0.244355 0.564705 0.997165 H\n0.212729 0.010799 0.951305 H\n0.989201 0.787271 0.048695 H\n0.314488 0.120734 0.948591 H\n0.879266 0.685512 0.051409 H\n0.245327 0.128871 0.882830 H\n0.871129 0.754673 0.117170 H\n0.270646 0.844676 0.565734 C\n0.155324 0.729354 0.434266 C\n0.006089 0.131246 0.561357 C\n0.868754 0.993911 0.438643 C\n0.078748 0.959383 0.727437 C\n0.040617 0.921252 0.272563 C\n0.217214 0.629784 0.734127 C\n0.370216 0.782786 0.265873 C\n0.844748 0.591702 0.837863 C\n0.408298 0.155252 0.162137 C\n0.988783 0.741455 0.886069 C\n0.258545 0.011217 0.113931 C\n0.378426 0.166362 0.743855 C\n0.833638 0.621574 0.256145 C\n0.643974 0.251420 0.703276 C\n0.748580 0.356026 0.296724 C\n0.595943 0.036437 0.591864 C\n0.963563 0.404057 0.408136 C\n0.591596 0.783087 0.692138 C\n0.216913 0.408404 0.307862 C\n0.880072 0.577815 0.564406 C\n0.422185 0.119928 0.435594 C\n0.196046 0.476822 0.588956 C\n0.523178 0.803954 0.411044 C\n0.957351 0.437713 0.690738 C\n0.562287 0.042649 0.309262 C\n0.512582 0.330971 0.873790 C\n0.669029 0.487418 0.126210 C\n0.845512 0.184407 0.859866 C\n0.815593 0.154488 0.140134 C\n0.654753 0.085425 0.971089 C\n0.914575 0.345247 0.028911 C\n0.405276 0.784640 0.862362 C\n0.215360 0.594724 0.137638 C\n0.530240 0.774054 0.971634 C\n0.225946 0.469760 0.028366 C\n0.294669 0.054914 0.922193 C\n0.945086 0.705331 0.077807 C\n",
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"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9219947723711913,
"density_atomic": 0.08428873914946067,
"volume": 2040.6047324424899,
"volume_molar": 7.144656357145822,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"energy": -877.19521923,
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"updated_at": "2021-11-28T01:36:52.362000Z",
"spacegroup": 5
},
{
"id": "mp-1200831",
"created_at": "2022-09-04T14:45:19.841386Z",
"structure_string": "Al4 H24 C8 Se4 Cl12\n1.0\n6.606856 0.000000 0.000000\n0.000000 11.011038 0.000000\n0.000000 0.000000 13.427082\nAl H C Se Cl\n4 24 8 4 12\ndirect\n0.437606 0.750000 0.942175 Al\n0.562394 0.250000 0.057825 Al\n0.437606 0.250000 0.557825 Al\n0.562394 0.750000 0.442175 Al\n0.044058 0.878723 0.078836 H\n0.955942 0.378723 0.921164 H\n0.044058 0.121277 0.421164 H\n0.955942 0.621277 0.578836 H\n0.955942 0.121277 0.921164 H\n0.044058 0.621277 0.078836 H\n0.955942 0.878723 0.578836 H\n0.044058 0.378723 0.421164 H\n0.245495 0.968473 0.131914 H\n0.754505 0.468473 0.868086 H\n0.245495 0.031527 0.368086 H\n0.754505 0.531527 0.631914 H\n0.754505 0.031527 0.868086 H\n0.245495 0.531527 0.131914 H\n0.754505 0.968473 0.631914 H\n0.245495 0.468473 0.368086 H\n0.089868 0.875140 0.211860 H\n0.910132 0.375140 0.788140 H\n0.089868 0.124860 0.288140 H\n0.910132 0.624860 0.711860 H\n0.910132 0.124860 0.788140 H\n0.089868 0.624860 0.211860 H\n0.910132 0.875140 0.711860 H\n0.089868 0.375140 0.288140 H\n0.158156 0.884294 0.137805 C\n0.841844 0.384294 0.862195 C\n0.158156 0.115706 0.362195 C\n0.841844 0.615706 0.637805 C\n0.841844 0.115706 0.862195 C\n0.158156 0.615706 0.137805 C\n0.841844 0.884294 0.637805 C\n0.158156 0.384294 0.362195 C\n0.352487 0.750000 0.126846 Se\n0.647513 0.250000 0.873154 Se\n0.352487 0.250000 0.373154 Se\n0.647513 0.750000 0.626846 Se\n0.761924 0.750000 0.934003 Cl\n0.238076 0.250000 0.065997 Cl\n0.761924 0.250000 0.565997 Cl\n0.238076 0.750000 0.434003 Cl\n0.316146 0.586026 0.881879 Cl\n0.683854 0.086026 0.118121 Cl\n0.316146 0.413974 0.618121 Cl\n0.683854 0.913974 0.381879 Cl\n0.683854 0.413974 0.118121 Cl\n0.316146 0.913974 0.881879 Cl\n0.683854 0.586026 0.381879 Cl\n0.316146 0.086026 0.618121 Cl\n",
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],
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"density": 1.6480958003006365,
"density_atomic": 0.05323516442523833,
"volume": 976.7979597964245,
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"formula_full": "Al4 H24 C8 Se4 Cl12",
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"updated_at": "2021-11-28T01:37:06.462000Z",
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{
"id": "mp-1066400",
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"structure_string": "Na1 N3\n1.0\n5.099253 -1.895716 0.000000\n5.099253 1.895716 0.000000\n4.394496 0.000000 3.206950\nNa N\n1 3\ndirect\n0.000128 0.000128 0.000128 Na\n0.424350 0.424350 0.424350 N\n0.503511 0.503511 0.503511 N\n0.583011 0.583011 0.583011 N\n",
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],
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"density": 1.7411106422829379,
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"volume": 62.00147482439926,
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"formula_full": "Na1 N3",
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"updated_at": "2021-11-28T01:37:01.777000Z",
"spacegroup": 160
},
{
"id": "mp-850210",
"created_at": "2022-09-04T14:45:19.799924Z",
"structure_string": "Li6 V2 O6 F4\n1.0\n2.874397 4.536643 0.000000\n-2.874397 4.536643 0.000000\n0.000000 1.047520 8.000317\nLi V O F\n6 2 6 4\ndirect\n0.571568 0.245297 0.435946 Li\n0.784084 0.427473 0.067778 Li\n0.245297 0.571568 0.935946 Li\n0.427473 0.784084 0.567778 Li\n0.971719 0.623090 0.631146 Li\n0.623090 0.971719 0.131146 Li\n0.828144 0.168958 0.753871 V\n0.168958 0.828144 0.253871 V\n0.862257 0.120981 0.246716 O\n0.600679 0.227817 0.928321 O\n0.227817 0.600679 0.428321 O\n0.748257 0.413818 0.587309 O\n0.413818 0.748257 0.087309 O\n0.120981 0.862257 0.746716 O\n0.376548 0.008501 0.346669 F\n0.008501 0.376548 0.846669 F\n0.981450 0.642749 0.135523 F\n0.642749 0.981450 0.635523 F\n",
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"chemical_system": "F-Li-O-V",
"density": 2.5110541884517663,
"density_atomic": 0.08626883993383822,
"volume": 208.65007589999658,
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"formula_full": "Li6 V2 O6 F4",
"formula_reduced": "Li3VO3F2",
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"spacegroup": 9
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{
"id": "mp-707772",
"created_at": "2022-09-04T14:45:25.221523Z",
"structure_string": "Te2 P4 H32 N4 O26\n1.0\n7.571700 0.000000 0.000000\n-3.618638 7.864556 0.000000\n-0.135359 -3.245177 11.454138\nTe P H N O\n2 4 32 4 26\ndirect\n0.818793 0.215918 0.833194 Te\n0.181207 0.784082 0.166806 Te\n0.959334 0.702348 0.593399 P\n0.040666 0.297652 0.406601 P\n0.279816 0.583915 0.610765 P\n0.720184 0.416085 0.389235 P\n0.943360 0.988620 0.742166 H\n0.056640 0.011380 0.257834 H\n0.080639 0.656581 0.953277 H\n0.919361 0.343419 0.046723 H\n0.555111 0.911733 0.745012 H\n0.444889 0.088267 0.254988 H\n0.123196 0.452737 0.792303 H\n0.876804 0.547263 0.207697 H\n0.823676 0.206854 0.617341 H\n0.176324 0.793146 0.382659 H\n0.659858 0.427883 0.858396 H\n0.340142 0.572117 0.141604 H\n0.515427 0.556647 0.782530 H\n0.484573 0.443353 0.217470 H\n0.743319 0.655204 0.780243 H\n0.256681 0.344796 0.219757 H\n0.310365 0.256331 0.622434 H\n0.689635 0.743669 0.377566 H\n0.596816 0.812042 0.499347 H\n0.403184 0.187958 0.500653 H\n0.477715 0.172345 0.626915 H\n0.522285 0.827655 0.373085 H\n0.241336 0.034806 0.562745 H\n0.758664 0.965194 0.437255 H\n0.256982 0.018146 0.967462 H\n0.743018 0.981854 0.032538 H\n0.721599 0.776512 0.969931 H\n0.278401 0.223488 0.030069 H\n0.418834 0.196746 0.927129 H\n0.581166 0.803254 0.072871 H\n0.173743 0.121685 0.888425 H\n0.826257 0.878315 0.111575 H\n0.644444 0.837506 0.420947 N\n0.355556 0.162494 0.579053 N\n0.720251 0.862675 0.047363 N\n0.279749 0.137325 0.952637 N\n0.005730 0.121522 0.776428 O\n0.994270 0.878478 0.223572 O\n0.895553 0.226133 0.992865 O\n0.104447 0.773867 0.007135 O\n0.610615 0.986711 0.827308 O\n0.389385 0.013289 0.172692 O\n0.969599 0.547768 0.148489 O\n0.030401 0.452232 0.851511 O\n0.724626 0.194364 0.672943 O\n0.275374 0.805636 0.327057 O\n0.644760 0.322958 0.889239 O\n0.355240 0.677042 0.110761 O\n0.925179 0.403451 0.371669 O\n0.074821 0.596549 0.628331 O\n0.758311 0.536029 0.523049 O\n0.241689 0.463971 0.476951 O\n0.901311 0.784154 0.704400 O\n0.098689 0.215846 0.295600 O\n0.064487 0.814606 0.515567 O\n0.935513 0.185394 0.484433 O\n0.554016 0.241261 0.383544 O\n0.445984 0.758739 0.616456 O\n0.706472 0.521254 0.307455 O\n0.293528 0.478746 0.692545 O\n0.644198 0.590761 0.827014 O\n0.355802 0.409239 0.172986 O\n",
"nsites": 68,
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"elements": [
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"P",
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"N",
"O"
],
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"formula_full": "Te2 P4 H32 N4 O26",
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{
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"structure_string": "Li4 Mn2 Ni2 P4 O16\n1.0\n0.003432 0.000009 4.765356\n10.371954 -0.000006 0.007416\n-0.000004 6.051933 0.000011\nLi Mn Ni P O\n4 2 2 4 16\ndirect\n0.000023 0.999994 0.000003 Li\n0.000023 0.999995 0.499998 Li\n0.500005 0.499987 0.000011 Li\n0.500005 0.499986 0.499988 Li\n0.018715 0.723572 0.750006 Mn\n0.981199 0.276407 0.249999 Mn\n0.481856 0.220349 0.749999 Ni\n0.518108 0.779670 0.250001 Ni\n0.420226 0.088095 0.249999 P\n0.579811 0.911943 0.750001 P\n0.910040 0.401794 0.749998 P\n0.089964 0.598178 0.249999 P\n0.705798 0.050492 0.750000 O\n0.294210 0.949519 0.250001 O\n0.742212 0.090805 0.249999 O\n0.257801 0.909198 0.750001 O\n0.232945 0.395027 0.749999 O\n0.767030 0.604970 0.250002 O\n0.205072 0.457979 0.250001 O\n0.794908 0.542010 0.749998 O\n0.287390 0.159487 0.044837 O\n0.287387 0.159487 0.455161 O\n0.712644 0.840538 0.544825 O\n0.712643 0.840538 0.955178 O\n0.769521 0.332511 0.547275 O\n0.769517 0.332511 0.952721 O\n0.230472 0.667477 0.047275 O\n0.230470 0.667479 0.452726 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P",
"density": 3.5246260267698415,
"density_atomic": 0.0936069750582285,
"volume": 299.1230085427129,
"volume_molar": 6.43343164999607,
"formula_full": "Li4 Mn2 Ni2 P4 O16",
"formula_reduced": "Li2MnNi(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -208.20209123,
"energy_per_atom": -7.4357889725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.79209123,
"band_gap": 2.6905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.986000Z",
"spacegroup": 11
},
{
"id": "mp-1046101",
"created_at": "2022-09-04T14:45:27.874875Z",
"structure_string": "Mg8 Ta8 Mn4 O32\n1.0\n5.232039 -0.001465 -0.032401\n-0.018451 11.558154 -3.547966\n-0.009164 -0.034571 10.180123\nMg Ta Mn O\n8 8 4 32\ndirect\n0.755847 0.207169 0.546066 Mg\n0.755845 0.707163 0.546056 Mg\n0.745220 0.434821 0.456201 Mg\n0.745230 0.934817 0.456201 Mg\n0.245222 0.292636 0.456162 Mg\n0.245221 0.792630 0.456152 Mg\n0.255787 0.065088 0.546190 Mg\n0.255794 0.565085 0.546185 Mg\n0.741234 0.140975 0.237963 Ta\n0.741255 0.640978 0.237946 Ta\n0.759814 0.022340 0.764374 Ta\n0.759845 0.522328 0.764366 Ta\n0.259815 0.358968 0.764293 Ta\n0.259811 0.858982 0.764278 Ta\n0.241305 0.477736 0.238066 Ta\n0.241306 0.977714 0.238059 Ta\n0.750407 0.827819 0.001206 Mn\n0.250349 0.172330 0.001199 Mn\n0.750369 0.327831 0.001258 Mn\n0.250520 0.672296 0.001064 Mn\n0.072134 0.090730 0.148839 O\n0.072146 0.590734 0.148825 O\n0.429059 0.016484 0.853569 O\n0.429074 0.516477 0.853560 O\n0.929056 0.409393 0.853586 O\n0.929053 0.909399 0.853579 O\n0.572029 0.483466 0.148691 O\n0.572023 0.983465 0.148688 O\n0.594063 0.216317 0.123409 O\n0.594062 0.716315 0.123397 O\n0.906735 0.154946 0.878963 O\n0.906753 0.654938 0.878958 O\n0.406685 0.283653 0.878959 O\n0.406682 0.783652 0.878938 O\n0.094037 0.345231 0.123440 O\n0.094048 0.845219 0.123422 O\n0.453846 0.145906 0.375873 O\n0.453844 0.645902 0.375865 O\n0.047218 0.458415 0.626418 O\n0.047215 0.958414 0.626420 O\n0.953810 0.041562 0.375955 O\n0.953807 0.541564 0.375956 O\n0.547182 0.353908 0.626393 O\n0.547182 0.853908 0.626387 O\n0.379695 0.419542 0.385467 O\n0.379702 0.919542 0.385474 O\n0.121268 0.227253 0.616846 O\n0.121267 0.727253 0.616843 O\n0.621295 0.080347 0.616863 O\n0.621299 0.580348 0.616870 O\n0.879711 0.272662 0.385468 O\n0.879705 0.772659 0.385463 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Ta",
"density": 6.409561648004596,
"density_atomic": 0.08455640223341308,
"volume": 614.9741311894633,
"volume_molar": 7.12203996496472,
"formula_full": "Mg8 Ta8 Mn4 O32",
"formula_reduced": "Mg2Ta2MnO8",
"formula_anonymous": "AB2C2D8",
"energy": -463.9741817,
"energy_per_atom": -8.922580417307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.3181817,
"band_gap": 3.0874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.197000Z",
"spacegroup": 15
}
]
}