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{
"id": "mp-1213507",
"created_at": "2022-09-04T14:46:56.801558Z",
"structure_string": "Na2 P2 H24 W24 O80\n1.0\n14.462998 0.194325 -0.826273\n-5.837709 11.441151 -6.904507\n-0.015375 -0.079316 14.551919\nNa P H W O\n2 2 24 24 80\ndirect\n0.839582 0.204307 0.293868 Na\n0.160418 0.795693 0.706132 Na\n0.286083 0.064760 0.270486 P\n0.713917 0.935240 0.729514 P\n0.253824 0.224893 0.900915 H\n0.746176 0.775107 0.099085 H\n0.774503 0.578564 0.017807 H\n0.225497 0.421436 0.982193 H\n0.541835 0.695198 0.045812 H\n0.458165 0.304802 0.954188 H\n0.036230 0.394868 0.437451 H\n0.963770 0.605132 0.562549 H\n0.859155 0.358799 0.235909 H\n0.140845 0.641201 0.764091 H\n0.041510 0.613664 0.373024 H\n0.958490 0.386336 0.626976 H\n0.060172 0.542627 0.107278 H\n0.939828 0.457373 0.892722 H\n0.219644 0.409182 0.783443 H\n0.780356 0.590818 0.216557 H\n0.133831 0.459702 0.298960 H\n0.866169 0.540298 0.701040 H\n0.569048 0.499341 0.191783 H\n0.430952 0.500659 0.808217 H\n0.849379 0.128499 0.415934 H\n0.150621 0.871501 0.584066 H\n0.234229 0.672302 0.550930 H\n0.765771 0.327698 0.449070 H\n0.287633 0.861164 0.348169 W\n0.712367 0.138836 0.651831 W\n0.056828 0.833409 0.046262 W\n0.943172 0.166591 0.953738 W\n0.511842 0.018318 0.308729 W\n0.488158 0.981682 0.691271 W\n0.285072 0.145041 0.549675 W\n0.714928 0.854959 0.450325 W\n0.050254 0.903616 0.310985 W\n0.949746 0.096384 0.689015 W\n0.286272 0.337144 0.469250 W\n0.713728 0.662856 0.530750 W\n0.513992 0.223247 0.219897 W\n0.486008 0.776753 0.780103 W\n0.053983 0.095884 0.230810 W\n0.946017 0.904116 0.769190 W\n0.507332 0.301129 0.505648 W\n0.492668 0.698871 0.494352 W\n0.297165 0.794389 0.085242 W\n0.702835 0.205611 0.914758 W\n0.293523 0.263122 0.184014 W\n0.706477 0.736878 0.815986 W\n0.296683 0.001221 0.000813 W\n0.703317 0.998779 0.999187 W\n0.711998 0.334990 0.022119 O\n0.288002 0.665010 0.977881 O\n0.323443 0.165687 0.391145 O\n0.676557 0.834313 0.608855 O\n0.323630 0.893166 0.026054 O\n0.676370 0.106834 0.973946 O\n0.636258 0.297127 0.215831 O\n0.363742 0.702873 0.784169 O\n0.148247 0.840823 0.307833 O\n0.851753 0.159177 0.692167 O\n0.266524 0.460132 0.539688 O\n0.733476 0.539868 0.460312 O\n0.045865 0.171117 0.651079 O\n0.954135 0.828883 0.348921 O\n0.372308 0.598159 0.402305 O\n0.627692 0.401841 0.597695 O\n0.998788 0.003105 0.294107 O\n0.001212 0.996895 0.705893 O\n0.147990 0.219821 0.373172 O\n0.852010 0.780179 0.626828 O\n0.269995 0.754646 0.194483 O\n0.730005 0.245354 0.805517 O\n0.527817 0.104779 0.237409 O\n0.472183 0.895221 0.762591 O\n0.431900 0.246824 0.591097 O\n0.568100 0.753176 0.408903 O\n0.315266 0.337006 0.340307 O\n0.684734 0.662994 0.659693 O\n0.441179 0.308336 0.206923 O\n0.558821 0.691664 0.793077 O\n0.261475 0.273957 0.562482 O\n0.738525 0.726043 0.437518 O\n0.563677 0.073245 0.633492 O\n0.436323 0.926755 0.366508 O\n0.271400 0.155125 0.671063 O\n0.728600 0.844875 0.328937 O\n0.156137 0.776510 0.058359 O\n0.843863 0.223490 0.941641 O\n0.443417 0.875490 0.163986 O\n0.556583 0.124510 0.836014 O\n0.327198 0.113180 0.198957 O\n0.672802 0.886820 0.801043 O\n0.433219 0.395622 0.530496 O\n0.566781 0.604378 0.469504 O\n0.166390 0.003993 0.231988 O\n0.833610 0.996007 0.768012 O\n0.034012 0.282462 0.076212 O\n0.965988 0.717538 0.923788 O\n0.312046 0.010163 0.474794 O\n0.687954 0.989837 0.525206 O\n0.152245 0.169749 0.174447 O\n0.847755 0.830251 0.825553 O\n0.157025 0.922166 0.000720 O\n0.842975 0.077834 0.999280 O\n0.146215 0.038505 0.449123 O\n0.853785 0.961495 0.550877 O\n0.443241 0.106089 0.064931 O\n0.556759 0.893911 0.935069 O\n0.635149 0.030477 0.337436 O\n0.364851 0.969523 0.662564 O\n0.524226 0.301761 0.374466 O\n0.475774 0.698239 0.625534 O\n0.717189 0.061519 0.139420 O\n0.282811 0.938481 0.860580 O\n0.996978 0.050424 0.909256 O\n0.003022 0.949576 0.090744 O\n0.998976 0.199336 0.848475 O\n0.001024 0.800664 0.151525 O\n0.959489 0.144276 0.229043 O\n0.040511 0.855724 0.770957 O\n0.520122 0.156538 0.435314 O\n0.479878 0.843462 0.564686 O\n0.674405 0.024837 0.742354 O\n0.325595 0.975163 0.257646 O\n0.273109 0.136091 0.036810 O\n0.726891 0.863909 0.963190 O\n0.269283 0.771353 0.398363 O\n0.730717 0.228647 0.601637 O\n0.282017 0.361652 0.155910 O\n0.717983 0.638348 0.844090 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-Na-O-P-W",
"density": 4.00298904879549,
"density_atomic": 0.054634974768769703,
"volume": 2416.034793804892,
"volume_molar": 11.02250121920503,
"formula_full": "Na2 P2 H24 W24 O80",
"formula_reduced": "NaPH12(W3O10)4",
"formula_anonymous": "ABC12D12E40",
"energy": -973.12623716,
"energy_per_atom": -7.372168463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -811.65423716,
"band_gap": 0.008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.5513981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.430000Z",
"spacegroup": 2
},
{
"id": "mp-1186845",
"created_at": "2022-09-04T14:46:58.372687Z",
"structure_string": "Pu1 Mg16 Al12\n1.0\n5.309657 -7.636166 0.000000\n5.309657 7.636166 0.000000\n-5.672414 0.000000 7.370700\nPu Mg Al\n1 16 12\ndirect\n0.626363 0.626363 0.626363 Pu\n0.343162 0.002935 0.002935 Mg\n0.279734 0.682969 0.682969 Mg\n0.998405 0.998405 0.998405 Mg\n0.724438 0.393884 0.393884 Mg\n0.998416 0.609128 0.309309 Mg\n0.609128 0.309309 0.998416 Mg\n0.393884 0.724438 0.393884 Mg\n0.002936 0.343162 0.002935 Mg\n0.309309 0.998416 0.609128 Mg\n0.682969 0.682969 0.279734 Mg\n0.682969 0.279734 0.682969 Mg\n0.309309 0.609128 0.998416 Mg\n0.002935 0.002935 0.343162 Mg\n0.393884 0.393884 0.724438 Mg\n0.609128 0.998416 0.309309 Mg\n0.998416 0.309309 0.609128 Mg\n0.830130 0.191108 0.191108 Al\n0.195264 0.376396 0.376396 Al\n0.992294 0.810960 0.633852 Al\n0.376396 0.376396 0.195264 Al\n0.633852 0.992294 0.810960 Al\n0.810960 0.992294 0.633852 Al\n0.191108 0.191108 0.830130 Al\n0.191108 0.830130 0.191108 Al\n0.810960 0.633852 0.992294 Al\n0.633852 0.810960 0.992294 Al\n0.376396 0.195264 0.376396 Al\n0.992294 0.633852 0.810960 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pu",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Pu",
"density": 2.657819338035545,
"density_atomic": 0.04851962543544332,
"volume": 597.6962876307709,
"volume_molar": 12.411762675317068,
"formula_full": "Pu1 Mg16 Al12",
"formula_reduced": "Pu(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -86.19151799,
"energy_per_atom": -2.97212131,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.432000Z",
"spacegroup": 160
},
{
"id": "mp-1214142",
"created_at": "2022-09-04T14:46:54.913211Z",
"structure_string": "Ca11 Si4 Cl1 O18\n1.0\n-5.283712 5.283712 4.459795\n5.283712 -5.283712 4.459795\n5.283712 5.283712 -4.459795\nCa Si Cl O\n11 4 1 18\ndirect\n0.293224 0.549808 0.256584 Ca\n0.293224 0.036640 0.743416 Ca\n0.963360 0.706776 0.256584 Ca\n0.706776 0.963360 0.256584 Ca\n0.450192 0.706776 0.743416 Ca\n0.706776 0.450192 0.743416 Ca\n0.036640 0.293224 0.743416 Ca\n0.549808 0.293224 0.256584 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.788713 0.788713 0.577427 Si\n0.211287 0.211287 0.422573 Si\n0.788713 0.211287 0.000000 Si\n0.211287 0.788713 0.000000 Si\n0.500000 0.500000 0.000000 Cl\n0.183000 0.364992 0.547992 O\n0.817000 0.635008 0.452008 O\n0.364992 0.817000 0.181992 O\n0.817000 0.364992 0.181992 O\n0.635008 0.183000 0.818008 O\n0.183000 0.635008 0.818008 O\n0.635008 0.817000 0.452008 O\n0.364992 0.183000 0.547992 O\n0.291733 0.291733 0.286267 O\n0.005466 0.005466 0.713733 O\n0.994534 0.708267 0.000000 O\n0.708267 0.994534 0.000000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.708267 0.708267 0.713733 O\n0.994534 0.994534 0.286267 O\n0.005466 0.291733 0.000000 O\n0.291733 0.005466 0.000000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-Si",
"density": 2.9229292812541785,
"density_atomic": 0.06826934790008092,
"volume": 498.02731453891187,
"volume_molar": 8.821148795523888,
"formula_full": "Ca11 Si4 Cl1 O18",
"formula_reduced": "Ca11Si4ClO18",
"formula_anonymous": "AB4C11D18",
"energy": -247.43290261,
"energy_per_atom": -7.277438312058824,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:48.435000Z",
"spacegroup": 139
},
{
"id": "mp-1019259",
"created_at": "2022-09-04T14:46:38.929035Z",
"structure_string": "Sr2 Sn2 Hg2\n1.0\n2.502980 -4.335289 0.000000\n2.502980 4.335289 0.000000\n0.000000 0.000000 8.308712\nSr Sn Hg\n2 2 2\ndirect\n0.000000 0.000000 0.750878 Sr\n0.000000 0.000000 0.250878 Sr\n0.666667 0.333333 0.968844 Sn\n0.333333 0.666667 0.468844 Sn\n0.666667 0.333333 0.550278 Hg\n0.333333 0.666667 0.050278 Hg\n",
"nsites": 6,
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"elements": [
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"Sn",
"Hg"
],
"chemical_system": "Hg-Sn-Sr",
"density": 7.49460924625081,
"density_atomic": 0.03327454426254577,
"volume": 180.3180218685571,
"volume_molar": 18.098341820953483,
"formula_full": "Sr2 Sn2 Hg2",
"formula_reduced": "SrSnHg",
"formula_anonymous": "ABC",
"energy": -15.31621876,
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"energy_uncorrected": -15.31621876,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 9.5e-05,
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"updated_at": "2021-11-28T01:37:48.438000Z",
"spacegroup": 186
},
{
"id": "mp-1187190",
"created_at": "2022-09-04T14:46:42.110093Z",
"structure_string": "Sr1 Pd1 O3\n1.0\n4.039472 0.000000 0.000000\n0.000000 4.039472 0.000000\n0.000000 0.000000 4.039472\nSr Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.09760384930354,
"density_atomic": 0.0758570934090437,
"volume": 65.91341396431488,
"volume_molar": 7.938797137305078,
"formula_full": "Sr1 Pd1 O3",
"formula_reduced": "SrPdO3",
"formula_anonymous": "ABC3",
"energy": -30.10160192,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:48.440000Z",
"spacegroup": 221
},
{
"id": "mp-779107",
"created_at": "2022-09-04T14:46:55.876667Z",
"structure_string": "Ti34 N12 O48\n1.0\n10.395526 0.000000 0.000000\n5.185255 10.030382 0.000000\n4.226817 0.003589 10.671107\nTi N O\n34 12 48\ndirect\n0.923751 0.928757 0.120848 Ti\n0.823023 0.249691 0.101086 Ti\n0.399629 0.428463 0.211149 Ti\n0.430151 0.923427 0.123834 Ti\n0.604293 0.577508 0.123519 Ti\n0.177673 0.750954 0.231346 Ti\n0.891694 0.442637 0.212348 Ti\n0.323275 0.249388 0.103348 Ti\n0.073568 0.075176 0.212702 Ti\n0.925114 0.927707 0.453094 Ti\n0.102036 0.570212 0.121275 Ti\n0.397664 0.423297 0.551916 Ti\n0.587893 0.053177 0.211700 Ti\n0.602336 0.576703 0.448084 Ti\n0.821359 0.250520 0.433212 Ti\n0.178641 0.749480 0.566788 Ti\n0.430723 0.923461 0.448070 Ti\n0.074886 0.072293 0.546906 Ti\n0.926432 0.924824 0.787298 Ti\n0.677134 0.750404 0.568437 Ti\n0.894904 0.428220 0.547332 Ti\n0.105096 0.571780 0.452668 Ti\n0.322866 0.249596 0.431563 Ti\n0.395707 0.422492 0.876481 Ti\n0.176977 0.750309 0.898914 Ti\n0.600371 0.571537 0.788851 Ti\n0.569277 0.076539 0.551930 Ti\n0.822327 0.249046 0.768654 Ti\n0.412107 0.946823 0.788300 Ti\n0.076249 0.071243 0.879152 Ti\n0.108306 0.557363 0.787652 Ti\n0.676725 0.750612 0.896652 Ti\n0.897964 0.429788 0.878725 Ti\n0.569849 0.076573 0.876166 Ti\n0.108208 0.749931 0.088526 N\n0.595471 0.750660 0.079683 N\n0.105425 0.749946 0.423916 N\n0.893616 0.250908 0.244042 N\n0.594627 0.750444 0.441355 N\n0.397250 0.250597 0.243067 N\n0.106384 0.749092 0.755958 N\n0.894575 0.250054 0.576084 N\n0.602750 0.749403 0.756933 N\n0.405373 0.249556 0.558645 N\n0.891792 0.250069 0.911474 N\n0.404529 0.249340 0.920317 N\n0.345859 0.433992 0.064326 O\n0.737593 0.122284 0.150727 O\n0.392439 0.618245 0.183709 O\n0.031011 0.065655 0.062391 O\n0.840997 0.438787 0.063630 O\n0.969409 0.936872 0.270875 O\n0.607695 0.380768 0.148384 O\n0.261273 0.880739 0.183639 O\n0.341806 0.436302 0.394818 O\n0.110550 0.377095 0.150830 O\n0.237769 0.118949 0.148863 O\n0.529299 0.061585 0.065036 O\n0.650119 0.551664 0.274930 O\n0.451380 0.948551 0.274879 O\n0.902444 0.609121 0.180708 O\n0.761986 0.889240 0.181396 O\n0.392077 0.619681 0.512390 O\n0.030706 0.064184 0.395641 O\n0.739377 0.118235 0.484374 O\n0.969294 0.935816 0.604359 O\n0.607923 0.380319 0.487610 O\n0.155515 0.564758 0.270894 O\n0.842085 0.438237 0.396047 O\n0.260623 0.881765 0.515626 O\n0.349881 0.448336 0.725070 O\n0.528551 0.061747 0.395044 O\n0.658194 0.563698 0.605182 O\n0.471449 0.938253 0.604956 O\n0.893484 0.618428 0.516100 O\n0.106516 0.381572 0.483900 O\n0.763836 0.879593 0.512849 O\n0.236164 0.120407 0.487151 O\n0.392305 0.619232 0.851616 O\n0.738727 0.119261 0.816361 O\n0.030591 0.063128 0.729125 O\n0.607561 0.381755 0.816291 O\n0.844485 0.435242 0.729106 O\n0.968989 0.934345 0.937609 O\n0.262407 0.877716 0.849273 O\n0.157915 0.561763 0.603953 O\n0.654141 0.566008 0.935674 O\n0.889450 0.622905 0.849170 O\n0.762231 0.881051 0.851137 O\n0.238014 0.110760 0.818604 O\n0.470701 0.938415 0.934964 O\n0.097556 0.390879 0.819292 O\n0.548620 0.051449 0.725121 O\n0.159003 0.561213 0.936370 O\n",
"nsites": 94,
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"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8257273627868438,
"density_atomic": 0.08448010342570222,
"volume": 1112.6880317170805,
"volume_molar": 7.128472286135748,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.1943251,
"energy_per_atom": -9.502067288297873,
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"updated_at": "2021-11-28T01:37:48.440000Z",
"spacegroup": 2
},
{
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{
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