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{
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{
"id": "mp-1178316",
"created_at": "2022-09-04T14:47:02.436470Z",
"structure_string": "Li19 Cu4 H8 O16\n1.0\n5.498085 0.000000 0.000000\n0.017416 7.442907 0.000000\n0.094743 0.069946 11.001850\nLi Cu H O\n19 4 8 16\ndirect\n0.940048 0.748580 0.951276 Li\n0.938683 0.240965 0.780202 Li\n0.940968 0.234851 0.274042 Li\n0.795667 0.493914 0.154567 Li\n0.776032 0.005530 0.152032 Li\n0.713663 0.990824 0.652309 Li\n0.716316 0.508181 0.653717 Li\n0.514220 0.747091 0.755942 Li\n0.557203 0.733018 0.279463 Li\n0.547964 0.251140 0.451660 Li\n0.445060 0.258473 0.225638 Li\n0.425893 0.250054 0.716196 Li\n0.288236 0.002921 0.341826 Li\n0.266435 0.494592 0.340472 Li\n0.212155 0.499831 0.850042 Li\n0.217441 0.996139 0.851245 Li\n0.058976 0.249884 0.049016 Li\n0.062533 0.765586 0.205720 Li\n0.035689 0.750018 0.738369 Li\n0.000085 0.250509 0.517581 Cu\n0.497848 0.750319 0.019577 Cu\n0.506766 0.248800 0.981422 Cu\n0.016834 0.749726 0.478400 Cu\n0.740944 0.488824 0.885977 H\n0.740084 0.005805 0.885789 H\n0.741018 0.978631 0.388481 H\n0.741638 0.510493 0.389533 H\n0.272424 0.972584 0.611950 H\n0.263169 0.991918 0.109584 H\n0.273129 0.527140 0.611778 H\n0.259160 0.517806 0.107819 H\n0.858097 0.966177 0.824654 O\n0.853968 0.538409 0.825796 O\n0.812740 0.750211 0.602445 O\n0.744680 0.250252 0.621494 O\n0.756069 0.749814 0.121341 O\n0.724334 0.251261 0.101870 O\n0.643149 0.465097 0.322839 O\n0.655114 0.043814 0.324645 O\n0.357801 0.979407 0.688919 O\n0.357820 0.520531 0.688968 O\n0.273828 0.747625 0.903095 O\n0.241564 0.248006 0.885082 O\n0.232018 0.749346 0.356044 O\n0.216876 0.247832 0.395007 O\n0.150350 0.038472 0.171492 O\n0.160118 0.454236 0.168568 O\n",
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"formula_full": "Li19 Cu4 H8 O16",
"formula_reduced": "Li19Cu4(HO2)8",
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},
{
"id": "mp-1245312",
"created_at": "2022-09-04T14:47:02.493231Z",
"structure_string": "V30 O75\n1.0\n11.683059 -0.607672 -0.390888\n-0.624122 11.781754 0.912045\n-0.419826 0.927004 12.812543\nV O\n30 75\ndirect\n0.952973 0.942588 0.272487 V\n0.048528 0.833597 0.710524 V\n0.168742 0.153725 0.192323 V\n0.826179 0.154323 0.385932 V\n0.838129 0.090909 0.804775 V\n0.977109 0.865234 0.903803 V\n0.035962 0.614788 0.066030 V\n0.493809 0.739330 0.228409 V\n0.676210 0.472247 0.612138 V\n0.336853 0.604378 0.108433 V\n0.558495 0.035495 0.481478 V\n0.352810 0.928686 0.320962 V\n0.331688 0.851834 0.796771 V\n0.434051 0.111203 0.847884 V\n0.916446 0.642129 0.568615 V\n0.023274 0.200500 0.600638 V\n0.116928 0.716265 0.369829 V\n0.248666 0.243639 0.942101 V\n0.384205 0.565027 0.424694 V\n0.703181 0.254557 0.850733 V\n0.283604 0.488810 0.669319 V\n0.308248 0.853819 0.549880 V\n0.469203 0.310614 0.468768 V\n0.859270 0.435950 0.252867 V\n0.732611 0.521862 0.876611 V\n0.198351 0.194679 0.471382 V\n0.646869 0.751976 0.472060 V\n0.513317 0.667748 0.910992 V\n0.667570 0.595917 0.095631 V\n0.412976 0.324108 0.136255 V\n0.100376 0.291221 0.463341 O\n0.193465 0.149237 0.050842 O\n0.628630 0.603552 0.569541 O\n0.863538 0.878513 0.192626 O\n0.593431 0.361737 0.546636 O\n0.837974 0.573305 0.803953 O\n0.379439 0.311580 0.999936 O\n0.014521 0.692620 0.670292 O\n0.701889 0.780902 0.358393 O\n0.099057 0.265539 0.187536 O\n0.915849 0.797467 0.801448 O\n0.245415 0.770374 0.901421 O\n0.557972 0.514071 0.052364 O\n0.350328 0.460510 0.147849 O\n0.405424 0.994486 0.768614 O\n0.555259 0.215752 0.810912 O\n0.391288 0.510344 0.557310 O\n0.595587 0.592870 0.841325 O\n0.617918 0.682787 0.195006 O\n0.298875 0.880273 0.925684 O\n0.961465 0.505888 0.160012 O\n0.150729 0.328097 0.898363 O\n0.248725 0.826408 0.412188 O\n0.247771 0.601937 0.411251 O\n0.382156 0.609779 0.974597 O\n0.051995 0.037886 0.196037 O\n0.343782 0.409362 0.769112 O\n0.837068 0.278123 0.288197 O\n0.811826 0.733672 0.535910 O\n0.265910 0.616068 0.701258 O\n0.752226 0.134303 0.922571 O\n0.998459 0.760862 0.021945 O\n0.455504 0.774321 0.812644 O\n0.135608 0.426243 0.624207 O\n0.091990 0.688214 0.249155 O\n0.403436 0.980387 0.458264 O\n0.271521 0.997112 0.228413 O\n0.731648 0.495446 0.197525 O\n0.501658 0.682122 0.408316 O\n0.827519 0.504835 0.590395 O\n0.771019 0.592248 0.995957 O\n0.789224 0.246813 0.748840 O\n0.886100 0.484238 0.363431 O\n0.091269 0.317067 0.667098 O\n0.745637 0.007700 0.746779 O\n0.423749 0.756320 0.103892 O\n0.887255 0.043820 0.345914 O\n0.326492 0.220910 0.211804 O\n0.994683 0.918490 0.615546 O\n0.192469 0.620927 0.096760 O\n0.382197 0.622519 0.254285 O\n0.340387 0.254151 0.527998 O\n0.477529 0.873978 0.270029 O\n0.506174 0.199212 0.414341 O\n0.025400 0.845691 0.360517 O\n0.298316 0.167761 0.841590 O\n0.956339 0.121834 0.720972 O\n0.008881 0.637890 0.472731 O\n0.890504 0.184039 0.505255 O\n0.545811 0.306197 0.175040 O\n0.221692 0.856076 0.679412 O\n0.574484 0.066355 0.598893 O\n0.660447 0.437943 0.743136 O\n0.138506 0.104568 0.579468 O\n0.463862 0.055486 0.967888 O\n0.191250 0.131656 0.360165 O\n0.906314 0.984099 0.914026 O\n0.683314 0.099692 0.404304 O\n0.413246 0.777783 0.591005 O\n0.426278 0.428606 0.378769 O\n0.609889 0.885086 0.500066 O\n0.611588 0.733696 0.990373 O\n0.027567 0.557058 0.960251 O\n0.739039 0.370164 0.928768 O\n0.096261 0.914686 0.830292 O\n",
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"elements": [
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"volume": 1747.3955872883466,
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"formula_full": "V30 O75",
"formula_reduced": "V2O5",
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"energy": -829.5839088900001,
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{
"id": "mp-767145",
"created_at": "2022-09-04T14:47:02.843684Z",
"structure_string": "Mg8 V5 O16\n1.0\n6.038117 0.000000 0.000000\n3.018138 5.247152 0.000000\n2.910713 1.639150 9.738771\nMg V O\n8 5 16\ndirect\n0.683940 0.189820 0.925885 Mg\n0.500457 0.997279 0.501084 Mg\n0.751992 0.247011 0.246055 Mg\n0.249596 0.753589 0.753641 Mg\n0.995480 0.500548 0.501554 Mg\n0.503539 0.497915 0.505962 Mg\n0.997128 0.001071 0.501753 Mg\n0.318294 0.811178 0.070185 Mg\n0.734965 0.753331 0.753616 V\n0.246457 0.245066 0.750480 V\n0.998513 0.504630 0.998191 V\n0.750730 0.754677 0.249745 V\n0.264731 0.248143 0.246008 V\n0.889539 0.383198 0.867194 O\n0.884501 0.843879 0.869994 O\n0.385021 0.876425 0.865221 O\n0.610610 0.126250 0.622275 O\n0.340220 0.386200 0.870508 O\n0.854922 0.881167 0.375758 O\n0.366186 0.354265 0.368921 O\n0.122849 0.629821 0.620232 O\n0.877528 0.371072 0.376324 O\n0.622664 0.642329 0.621344 O\n0.658864 0.611319 0.130780 O\n0.143233 0.122742 0.620298 O\n0.384027 0.886086 0.369628 O\n0.607532 0.128032 0.135149 O\n0.124357 0.155612 0.136974 O\n0.115468 0.608098 0.137464 O\n",
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],
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"density_atomic": 0.09398719206698947,
"volume": 308.5526800218717,
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"formula_full": "Mg8 V5 O16",
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"updated_at": "2021-11-28T01:37:51.976000Z",
"spacegroup": 1
},
{
"id": "mp-782725",
"created_at": "2022-09-04T14:47:03.176881Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.636717 0.000000 0.000000\n-0.182221 5.648843 0.000000\n-0.185935 -0.012522 10.308932\nMn O F\n8 8 8\ndirect\n0.024699 0.151011 0.374552 Mn\n0.954170 0.860501 0.627334 Mn\n0.977551 0.176375 0.875923 Mn\n0.026361 0.843108 0.134785 Mn\n0.529344 0.343340 0.116693 Mn\n0.460103 0.357082 0.621328 Mn\n0.479444 0.619816 0.874787 Mn\n0.514879 0.651143 0.372610 Mn\n0.801760 0.117313 0.043441 O\n0.814233 0.884087 0.293451 O\n0.681248 0.389848 0.782163 O\n0.705906 0.622535 0.543052 O\n0.282260 0.371193 0.962386 O\n0.266988 0.391485 0.453427 O\n0.318520 0.613797 0.204355 O\n0.174446 0.123224 0.710161 O\n0.745475 0.110059 0.533638 F\n0.721470 0.883843 0.801462 F\n0.773745 0.377422 0.280488 F\n0.773183 0.610422 0.030859 F\n0.204761 0.631277 0.711588 F\n0.242203 0.860708 0.964483 F\n0.287364 0.109220 0.219148 F\n0.239882 0.901191 0.467886 F\n",
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],
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{
"id": "mp-1239132",
"created_at": "2022-09-04T14:47:02.778895Z",
"structure_string": "Hf8 Cr8 Cu8 S32\n1.0\n11.668918 -0.172753 -0.027347\n-0.103579 6.938363 0.225902\n-0.026259 0.392801 12.569524\nHf Cr Cu S\n8 8 8 32\ndirect\n0.116939 0.875621 0.694415 Hf\n0.882444 0.159613 0.183869 Hf\n0.387636 0.950296 0.178799 Hf\n0.603833 0.088752 0.694534 Hf\n0.898722 0.551769 0.843399 Hf\n0.386638 0.349468 0.837517 Hf\n0.610498 0.637392 0.333410 Hf\n0.875112 0.382257 0.499492 Hf\n0.120930 0.402253 0.326773 Cr\n0.157440 0.614264 0.956732 Cr\n0.339669 0.637194 0.442175 Cr\n0.643132 0.300288 0.965957 Cr\n0.144538 0.154251 0.082055 Cr\n0.852706 0.897997 0.461548 Cr\n0.341083 0.125477 0.450997 Cr\n0.652845 0.801897 0.966459 Cr\n0.099851 0.322275 0.633802 Cu\n0.877059 0.587610 0.180141 Cu\n0.414588 0.491186 0.165418 Cu\n0.610363 0.661918 0.673323 Cu\n0.128470 0.839778 0.330953 Cu\n0.898002 0.104383 0.802681 Cu\n0.367731 0.939992 0.765731 Cu\n0.633733 0.125369 0.265758 Cu\n0.016939 0.842954 0.878797 S\n0.971982 0.157941 0.376256 S\n0.467990 0.901324 0.371033 S\n0.511399 0.054105 0.887094 S\n0.043963 0.419393 0.151013 S\n0.980959 0.577846 0.650933 S\n0.492178 0.389249 0.665477 S\n0.550411 0.735025 0.139821 S\n0.039320 0.331953 0.914277 S\n0.972147 0.636856 0.374100 S\n0.469570 0.395364 0.400877 S\n0.530728 0.560816 0.910969 S\n0.014072 0.909295 0.155190 S\n0.956784 0.082883 0.625319 S\n0.465521 0.877360 0.617332 S\n0.521554 0.226192 0.128894 S\n0.210801 0.864190 0.510509 S\n0.770045 0.058730 0.025194 S\n0.257908 0.890844 0.029556 S\n0.715332 0.125524 0.519967 S\n0.218197 0.373211 0.493370 S\n0.780261 0.557608 0.018149 S\n0.289100 0.389546 0.024688 S\n0.721494 0.639763 0.515773 S\n0.223614 0.163343 0.756230 S\n0.766361 0.893877 0.291963 S\n0.232698 0.131782 0.272992 S\n0.732397 0.824465 0.787660 S\n0.261892 0.652890 0.796001 S\n0.753675 0.392267 0.295856 S\n0.269087 0.627159 0.270351 S\n0.747660 0.314945 0.796424 S\n",
"nsites": 56,
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"elements": [
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"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.519312866991745,
"density_atomic": 0.05509611782103637,
"volume": 1016.405551147898,
"volume_molar": 10.930245175460751,
"formula_full": "Hf8 Cr8 Cu8 S32",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -382.8687082,
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},
{
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{
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{
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"structure_string": "Zn8 Ga8 N8 O8\n1.0\n6.530301 0.000000 0.000000\n-3.250025 -5.663603 0.000000\n-0.023609 0.010566 -10.570809\nZn Ga N O\n8 8 8 8\ndirect\n0.671117 0.843707 0.261692 Zn\n0.167195 0.833118 0.262086 Zn\n0.838523 0.661132 0.510367 Zn\n0.156712 0.328502 0.264558 Zn\n0.827216 0.654616 0.998826 Zn\n0.333610 0.168171 0.510963 Zn\n0.661352 0.839809 0.746844 Zn\n0.322102 0.660612 0.506335 Zn\n0.334159 0.669603 0.992050 Ga\n0.670231 0.326144 0.252557 Ga\n0.346112 0.171420 0.994914 Ga\n0.665167 0.323728 0.743937 Ga\n0.163028 0.332525 0.745296 Ga\n0.175016 0.835788 0.741492 Ga\n0.825221 0.171746 0.993950 Ga\n0.838390 0.177468 0.503156 Ga\n0.828093 0.171518 0.316951 N\n0.167695 0.835885 0.563611 N\n0.668784 0.327665 0.565058 N\n0.323295 0.660296 0.813862 N\n0.839071 0.175416 0.815474 N\n0.157443 0.327383 0.564492 N\n0.661572 0.323658 0.066347 N\n0.332973 0.167072 0.814012 N\n0.335220 0.665434 0.303451 O\n0.179733 0.840797 0.056698 O\n0.673331 0.846008 0.555602 O\n0.346407 0.174821 0.301267 O\n0.168210 0.333706 0.054447 O\n0.839122 0.660718 0.808358 O\n0.659526 0.839205 0.054196 O\n0.824371 0.652329 0.301166 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O-Zn",
"density": 5.611153369747245,
"density_atomic": 0.081849447051271,
"volume": 390.9617126668553,
"volume_molar": 7.357582704532742,
"formula_full": "Zn8 Ga8 N8 O8",
"formula_reduced": "ZnGaNO",
"formula_anonymous": "ABCD",
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"band_gap": 0.0,
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"total_magnetization": 0.001094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.613000Z",
"spacegroup": 1
},
{
"id": "mp-774976",
"created_at": "2022-09-04T14:46:31.340904Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.243045 0.000000 0.000000\n0.084253 6.027372 0.000000\n0.345520 2.307790 16.017090\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.846195 0.064909 0.389224 Li\n0.151547 0.436018 0.109211 Li\n0.652008 0.187750 0.860080 Li\n0.350661 0.311862 0.640450 Li\n0.651476 0.688536 0.358766 Li\n0.348152 0.813434 0.140239 Li\n0.846931 0.563565 0.889938 Li\n0.151191 0.934739 0.610544 Li\n0.167156 0.023321 0.789683 Mn\n0.331445 0.224276 0.461171 Mn\n0.167260 0.524722 0.290632 Mn\n0.669368 0.772596 0.541499 Mn\n0.331570 0.723867 0.960486 Mn\n0.667014 0.272036 0.043165 Fe\n0.838110 0.472745 0.710551 Fe\n0.837715 0.972576 0.208586 Fe\n0.327030 0.036780 0.296164 B\n0.828714 0.283701 0.549071 B\n0.670217 0.463128 0.201859 B\n0.172181 0.216494 0.952911 B\n0.828074 0.786900 0.048042 B\n0.327493 0.536280 0.795960 B\n0.171367 0.716560 0.452317 B\n0.673094 0.964067 0.703038 B\n0.586187 0.011999 0.308123 O\n0.180151 0.170325 0.343640 O\n0.714160 0.168184 0.491445 O\n0.296701 0.331809 0.008852 O\n0.786525 0.083114 0.759918 O\n0.818407 0.326769 0.154841 O\n0.318843 0.080423 0.906081 O\n0.087415 0.261211 0.563515 O\n0.411409 0.487440 0.187848 O\n0.912139 0.240806 0.940824 O\n0.679286 0.419615 0.595134 O\n0.207389 0.421722 0.738462 O\n0.787360 0.579015 0.258861 O\n0.322229 0.580212 0.406743 O\n0.086424 0.762519 0.063048 O\n0.586472 0.511407 0.808793 O\n0.912834 0.739506 0.437307 O\n0.677568 0.920812 0.095127 O\n0.179568 0.669066 0.843390 O\n0.204468 0.922508 0.239212 O\n0.713599 0.673444 0.989975 O\n0.286982 0.833464 0.509467 O\n0.823494 0.826894 0.657925 O\n0.414421 0.986874 0.687881 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1763694534419007,
"density_atomic": 0.09483006320632428,
"volume": 506.1685965089481,
"volume_molar": 6.3504552843094375,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -375.76752126,
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"energy_above_hull": null,
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"energy_uncorrected": -344.17152126,
"band_gap": 0.0430000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:33.270000Z",
"spacegroup": 1
},
{
"id": "mp-1347196",
"created_at": "2022-09-04T14:46:31.145776Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.363560 0.000000 0.000000\n2.605522 5.143780 0.000000\n-0.141427 -2.939007 -8.948320\nLi Mn O F\n3 5 1 11\ndirect\n0.520765 0.543624 0.498185 Li\n0.773577 0.268857 0.257409 Li\n0.309427 0.816290 0.778829 Li\n0.445855 0.719627 0.149987 Mn\n0.984515 0.008613 0.999140 Mn\n0.951139 0.270530 0.639932 Mn\n0.212080 0.997338 0.410328 Mn\n0.670141 0.505337 0.894976 Mn\n0.567316 0.757750 0.956055 O\n0.440472 0.833291 0.349125 F\n0.517088 0.387277 0.307818 F\n0.023730 0.926635 0.791350 F\n0.428755 0.143994 0.047614 F\n0.926492 0.651264 0.537858 F\n0.943629 0.366848 0.847800 F\n0.999889 0.578943 0.108387 F\n0.041962 0.251184 0.443847 F\n0.401545 0.501649 0.686642 F\n0.913239 0.011078 0.209095 F\n0.503023 0.084274 0.610499 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.500972298379148,
"density_atomic": 0.08101267273078303,
"volume": 246.87495580429655,
"volume_molar": 7.433578669861265,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -125.0944984,
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"updated_at": "2021-11-28T01:37:33.806000Z",
"spacegroup": 1
}
]
}