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{
"id": "mp-2159",
"created_at": "2022-09-04T14:46:38.948573Z",
"structure_string": "Dy1 Te1\n1.0\n0.000000 3.079260 3.079260\n3.079260 0.000000 3.079260\n3.079260 3.079260 0.000000\nDy Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Te\n",
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"density": 8.249502322657047,
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"volume": 58.39411450283755,
"volume_molar": 17.58287885458226,
"formula_full": "Dy1 Te1",
"formula_reduced": "DyTe",
"formula_anonymous": "AB",
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{
"id": "mp-1076897",
"created_at": "2022-09-04T14:46:39.001691Z",
"structure_string": "Ca28 Mg4 Mn32 O80\n1.0\n-0.037148 -0.060425 10.929344\n11.177914 0.007597 -0.039049\n-5.560064 14.928690 -5.529729\nCa Mg Mn O\n28 4 32 80\ndirect\n0.306197 0.062722 0.605617 Ca\n0.308385 0.562700 0.607119 Ca\n0.806027 0.062116 0.606301 Ca\n0.803865 0.564462 0.107083 Ca\n0.807060 0.563758 0.608266 Ca\n0.193866 0.433117 0.388637 Ca\n0.205029 0.438156 0.897018 Ca\n0.194022 0.936020 0.387796 Ca\n0.205649 0.938469 0.896754 Ca\n0.692889 0.435023 0.389768 Ca\n0.700463 0.434236 0.894782 Ca\n0.691480 0.935424 0.389997 Ca\n0.701172 0.937380 0.895120 Ca\n0.051739 0.291716 0.110189 Ca\n0.053315 0.291859 0.606114 Ca\n0.053907 0.792914 0.608676 Ca\n0.552739 0.293911 0.108158 Ca\n0.554580 0.292099 0.606093 Ca\n0.555018 0.792588 0.108627 Ca\n0.555441 0.791175 0.607381 Ca\n0.446410 0.204429 0.386634 Ca\n0.451830 0.208340 0.892932 Ca\n0.445741 0.706651 0.387076 Ca\n0.450560 0.703801 0.890259 Ca\n0.948549 0.205430 0.388295 Ca\n0.950297 0.204956 0.894671 Ca\n0.949359 0.708531 0.391214 Ca\n0.955415 0.703328 0.896123 Ca\n0.284308 0.072662 0.114347 Mg\n0.285396 0.573293 0.110727 Mg\n0.780892 0.077796 0.113885 Mg\n0.032842 0.793466 0.114662 Mg\n0.013366 0.995377 0.004052 Mn\n0.004461 0.997185 0.497442 Mn\n0.011226 0.502650 0.003665 Mn\n0.006004 0.498618 0.498108 Mn\n0.509320 0.000908 0.002710 Mn\n0.503083 0.996622 0.496741 Mn\n0.507584 0.503307 0.002709 Mn\n0.505590 0.498080 0.497152 Mn\n0.262140 0.250281 0.005963 Mn\n0.254439 0.248840 0.498485 Mn\n0.263747 0.751371 0.005903 Mn\n0.257056 0.748204 0.500039 Mn\n0.759815 0.245058 0.002476 Mn\n0.753698 0.248892 0.498473 Mn\n0.764232 0.753923 0.003860 Mn\n0.754596 0.747433 0.498475 Mn\n0.096675 0.089750 0.241915 Mn\n0.106822 0.100193 0.752286 Mn\n0.107375 0.603796 0.248472 Mn\n0.111590 0.593736 0.752384 Mn\n0.595751 0.094505 0.244488 Mn\n0.609165 0.096844 0.750169 Mn\n0.595616 0.595061 0.244534 Mn\n0.614927 0.592071 0.752108 Mn\n0.353939 0.406538 0.243542 Mn\n0.356401 0.401576 0.750120 Mn\n0.344630 0.900256 0.238118 Mn\n0.360068 0.909334 0.751234 Mn\n0.858519 0.407037 0.248013 Mn\n0.859828 0.399731 0.751959 Mn\n0.856705 0.913584 0.245875 Mn\n0.862710 0.907126 0.753096 Mn\n0.123557 0.119350 0.487345 O\n0.127840 0.113435 0.987752 O\n0.122998 0.616741 0.481254 O\n0.133622 0.615039 0.987627 O\n0.621912 0.117952 0.485997 O\n0.625354 0.114907 0.983266 O\n0.622434 0.617020 0.482934 O\n0.627273 0.621221 0.985351 O\n0.151011 0.393022 0.031992 O\n0.138017 0.379227 0.515055 O\n0.157322 0.887274 0.036263 O\n0.138227 0.877852 0.514944 O\n0.633163 0.379340 0.012585 O\n0.638058 0.379692 0.515501 O\n0.654072 0.894950 0.025468 O\n0.637107 0.878292 0.513566 O\n0.370669 0.116298 0.484741 O\n0.379853 0.121172 0.981259 O\n0.371466 0.613663 0.480647 O\n0.378458 0.620662 0.978963 O\n0.869886 0.116707 0.483191 O\n0.880932 0.107183 0.985734 O\n0.870065 0.614175 0.479345 O\n0.878342 0.612565 0.985329 O\n0.388230 0.397704 0.022414 O\n0.383863 0.379105 0.508911 O\n0.395450 0.897919 0.027052 O\n0.385798 0.881362 0.513221 O\n0.890241 0.382015 0.019390 O\n0.884242 0.380481 0.510012 O\n0.909844 0.880934 0.030003 O\n0.882578 0.879383 0.508082 O\n0.103011 0.103939 0.135541 O\n0.074664 0.093435 0.632883 O\n0.087414 0.617689 0.134689 O\n0.078629 0.596796 0.629291 O\n0.600322 0.103321 0.135013 O\n0.577701 0.093465 0.631885 O\n0.596074 0.598253 0.133490 O\n0.579396 0.595299 0.629072 O\n0.451381 0.400567 0.366109 O\n0.443464 0.404296 0.868527 O\n0.442064 0.904946 0.365414 O\n0.448973 0.898766 0.873037 O\n0.952174 0.398623 0.368127 O\n0.951049 0.402229 0.870767 O\n0.953333 0.904376 0.366819 O\n0.957945 0.895935 0.875065 O\n0.341995 0.261190 0.131471 O\n0.331482 0.287609 0.633059 O\n0.350475 0.757648 0.130956 O\n0.334131 0.779808 0.630582 O\n0.831361 0.266546 0.130725 O\n0.831398 0.286788 0.633527 O\n0.846406 0.776398 0.132941 O\n0.835727 0.781510 0.630220 O\n0.183784 0.204249 0.363231 O\n0.192149 0.217806 0.871624 O\n0.196031 0.716104 0.366320 O\n0.198514 0.724265 0.874905 O\n0.678867 0.209928 0.363404 O\n0.701631 0.211250 0.868321 O\n0.678507 0.711827 0.362750 O\n0.707119 0.723431 0.873809 O\n0.407723 0.076175 0.235973 O\n0.425925 0.082921 0.750196 O\n0.407513 0.579519 0.234889 O\n0.424305 0.564031 0.750060 O\n0.909219 0.084075 0.235291 O\n0.922892 0.082677 0.751324 O\n0.927900 0.579130 0.248626 O\n0.922469 0.563551 0.751468 O\n0.169432 0.436808 0.248235 O\n0.174571 0.418574 0.750617 O\n0.152294 0.920255 0.237039 O\n0.172551 0.937917 0.752022 O\n0.671015 0.438992 0.248705 O\n0.675683 0.416728 0.751443 O\n0.670812 0.939104 0.249460 O\n0.673121 0.934198 0.750993 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O",
"density": 3.883312670655332,
"density_atomic": 0.07909954912773119,
"volume": 1820.4907814008718,
"volume_molar": 7.613369262415583,
"formula_full": "Ca28 Mg4 Mn32 O80",
"formula_reduced": "Ca7MgMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.7355768,
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"updated_at": "2021-11-28T01:37:42.649000Z",
"spacegroup": 1
},
{
"id": "mp-776061",
"created_at": "2022-09-04T14:46:39.145682Z",
"structure_string": "Li4 Ti3 Mn3 Nb2 O16\n1.0\n3.026402 5.343176 0.000000\n-3.026402 5.343176 0.000000\n0.000000 0.188393 9.925093\nLi Ti Mn Nb O\n4 3 3 2 16\ndirect\n0.661459 0.661459 0.093946 Li\n0.002540 0.002540 0.013570 Li\n0.007427 0.007427 0.507326 Li\n0.327260 0.327260 0.592419 Li\n0.178013 0.178013 0.264252 Ti\n0.345005 0.843004 0.780310 Ti\n0.843004 0.345005 0.780310 Ti\n0.833062 0.833062 0.789729 Mn\n0.168329 0.662475 0.294377 Mn\n0.662475 0.168329 0.294377 Mn\n0.665669 0.665669 0.502525 Nb\n0.350136 0.350136 0.011099 Nb\n0.346510 0.835943 0.411753 O\n0.520226 0.520226 0.666544 O\n0.649991 0.649991 0.890999 O\n0.010423 0.010423 0.694875 O\n0.011729 0.011729 0.200505 O\n0.835943 0.346510 0.411753 O\n0.498034 0.960195 0.661611 O\n0.960195 0.498034 0.661611 O\n0.163100 0.163100 0.894106 O\n0.831648 0.831648 0.428388 O\n0.032321 0.463936 0.148103 O\n0.463936 0.032321 0.148103 O\n0.312274 0.312274 0.391038 O\n0.176328 0.665678 0.908114 O\n0.477152 0.477152 0.142368 O\n0.665678 0.176328 0.908114 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08723029792841255,
"volume": 320.98938860645427,
"volume_molar": 6.903726002337171,
"formula_full": "Li4 Ti3 Mn3 Nb2 O16",
"formula_reduced": "Li4Ti3Mn3Nb2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -237.57208495000003,
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"updated_at": "2021-11-28T01:37:37.172000Z",
"spacegroup": 8
},
{
"id": "mp-1079270",
"created_at": "2022-09-04T14:46:39.163274Z",
"structure_string": "Tm2 Ni1 Sn6\n1.0\n2.187859 -11.160861 0.000000\n2.187859 11.160861 0.000000\n0.000000 0.000000 4.420089\nTm Ni Sn\n2 1 6\ndirect\n0.178688 0.821312 0.000000 Tm\n0.821312 0.178688 0.000000 Tm\n0.500000 0.500000 0.500000 Ni\n0.429579 0.570421 0.000000 Sn\n0.570421 0.429579 0.000000 Sn\n0.071363 0.928637 0.500000 Sn\n0.928637 0.071363 0.500000 Sn\n0.703479 0.296521 0.500000 Sn\n0.296521 0.703479 0.500000 Sn\n",
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"density": 8.529681644675522,
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"volume": 215.8629157229884,
"volume_molar": 14.443965148309482,
"formula_full": "Tm2 Ni1 Sn6",
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"energy": -42.55023037000001,
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"updated_at": "2021-11-28T01:37:43.546000Z",
"spacegroup": 65
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{
"id": "mp-1336778",
"created_at": "2022-09-04T14:46:39.273238Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n-9.816100 0.000000 0.000000\n4.908148 8.523211 0.000000\n-0.000592 -0.043468 -13.994904\nLi V P O\n10 6 16 58\ndirect\n0.225441 0.689698 0.058418 Li\n0.677136 0.228075 0.562923 Li\n0.331807 0.337001 0.882527 Li\n0.684160 0.092432 0.057764 Li\n0.086523 0.224802 0.057943 Li\n0.776582 0.904637 0.443991 Li\n0.229027 0.094457 0.562632 Li\n0.905560 0.772832 0.936893 Li\n0.317386 0.771187 0.441539 Li\n0.905845 0.321404 0.441779 Li\n0.567473 0.997652 0.249583 V\n0.433829 0.992566 0.753838 V\n0.004811 0.564784 0.744039 V\n0.998977 0.433917 0.251257 V\n0.432864 0.566119 0.247355 V\n0.567113 0.435287 0.753560 V\n0.227705 0.682796 0.842894 P\n0.086323 0.683256 0.340714 P\n0.678735 0.233077 0.342527 P\n0.333177 0.331690 0.126466 P\n0.336801 0.327451 0.627471 P\n0.680130 0.090919 0.841390 P\n0.769455 0.912054 0.658639 P\n0.089479 0.231511 0.841838 P\n0.912410 0.766664 0.157334 P\n0.232167 0.087179 0.342420 P\n0.315876 0.914005 0.157840 P\n0.663895 0.667393 0.372497 P\n0.672420 0.664490 0.872381 P\n0.318951 0.766907 0.658612 P\n0.911675 0.318917 0.658832 P\n0.769699 0.316155 0.159211 P\n0.242040 0.769445 0.566610 O\n0.254761 0.660142 0.337514 O\n0.995170 0.762445 0.066271 O\n0.078444 0.667788 0.839971 O\n0.371590 0.514412 0.824823 O\n0.328046 0.485060 0.164040 O\n0.519472 0.378025 0.323639 O\n0.761858 0.231835 0.073595 O\n0.657217 0.255590 0.840886 O\n0.187811 0.476225 0.672586 O\n0.095012 0.522546 0.322487 O\n0.485891 0.329079 0.667837 O\n0.339227 0.328259 0.019073 O\n0.333645 0.324864 0.521059 O\n0.487570 0.181709 0.167260 O\n0.110038 0.376644 0.827444 O\n0.187771 0.325454 0.165282 O\n0.662764 0.082466 0.337831 O\n0.788399 0.002149 0.750277 O\n0.752807 0.003328 0.569011 O\n0.754878 0.998390 0.930539 O\n0.514346 0.106649 0.825592 O\n0.332965 0.179937 0.669650 O\n0.745663 0.917671 0.162464 O\n0.383342 0.096870 0.321202 O\n0.085082 0.251529 0.341287 O\n0.006076 0.786758 0.245292 O\n0.993950 0.768426 0.426096 O\n0.002703 0.240449 0.568851 O\n0.909934 0.748225 0.659824 O\n0.614783 0.909929 0.679236 O\n0.258834 0.084954 0.833045 O\n0.668405 0.818153 0.328704 O\n0.477998 0.904701 0.178000 O\n0.234282 0.008604 0.072943 O\n0.247930 0.999800 0.433072 O\n0.213152 0.994718 0.253891 O\n0.339484 0.916083 0.664628 O\n0.821153 0.664602 0.831511 O\n0.897037 0.622302 0.175824 O\n0.523412 0.816508 0.825962 O\n0.664235 0.677369 0.978129 O\n0.665243 0.675592 0.478817 O\n0.511783 0.675716 0.332075 O\n0.897356 0.479719 0.674879 O\n0.812383 0.514620 0.333715 O\n0.336581 0.748096 0.158800 O\n0.211050 0.788621 0.750654 O\n0.241128 0.754445 0.933503 O\n0.477715 0.617403 0.674329 O\n0.664258 0.521720 0.828816 O\n0.618094 0.477228 0.177018 O\n0.915028 0.339497 0.162180 O\n0.010676 0.234765 0.932755 O\n0.001509 0.210546 0.750559 O\n0.749233 0.331065 0.659317 O\n0.757210 0.239163 0.433426 O\n0.793166 0.212629 0.254549 O\n",
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"elements": [
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"density_atomic": 0.07686530799990449,
"volume": 1170.879325691531,
"volume_molar": 7.8346667914314265,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
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"energy": -387.61538769,
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{
"id": "mp-1278230",
"created_at": "2022-09-04T14:46:38.950279Z",
"structure_string": "La4 Mn4 O12\n1.0\n4.848451 -0.017122 2.690308\n-3.338773 4.590091 5.616185\n-1.617211 -4.589237 2.876149\nLa Mn O\n4 4 12\ndirect\n0.498630 0.750050 0.003766 La\n0.996679 0.250094 0.494169 La\n0.501316 0.249979 0.996246 La\n0.003290 0.749910 0.505884 La\n0.500149 0.999975 0.499913 Mn\n0.500024 0.499989 0.500004 Mn\n0.000091 0.499881 0.999939 Mn\n0.000107 0.000120 0.999874 Mn\n0.785383 0.465956 0.694879 O\n0.302831 0.959056 0.223315 O\n0.996789 0.258698 0.064423 O\n0.495553 0.762610 0.580581 O\n0.698839 0.536343 0.217509 O\n0.216713 0.034047 0.691152 O\n0.214588 0.534031 0.305159 O\n0.697085 0.040946 0.776742 O\n0.301109 0.463652 0.782511 O\n0.783256 0.965952 0.308873 O\n0.003180 0.741321 0.935593 O\n0.504387 0.237389 0.419470 O\n",
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"volume": 250.1558773215623,
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"formula_full": "La4 Mn4 O12",
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{
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