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{
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{
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{
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"structure_string": "C4 O8\n1.0\n5.069311 0.000000 0.000000\n0.000000 5.069311 0.000000\n0.000000 0.000000 7.232025\nC O\n4 8\ndirect\n0.988792 0.011208 0.750000 C\n0.011208 0.988792 0.250000 C\n0.511208 0.511208 0.500000 C\n0.488792 0.488792 0.000000 C\n0.674986 0.347607 0.492671 O\n0.325014 0.652393 0.992671 O\n0.847607 0.825014 0.242671 O\n0.152393 0.174986 0.742671 O\n0.652393 0.325014 0.007329 O\n0.347607 0.674986 0.507329 O\n0.825014 0.847607 0.757329 O\n0.174986 0.152393 0.257329 O\n",
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"volume": 185.84795660231265,
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"formula_full": "C4 O8",
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},
{
"id": "mp-975208",
"created_at": "2022-09-04T14:46:56.785924Z",
"structure_string": "Rb1 Ru1 O3\n1.0\n3.978586 0.000000 0.000000\n0.000000 3.978586 0.000000\n0.000000 0.000000 3.978586\nRb Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Rb1 Ru1 O3",
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},
{
"id": "mp-1094228",
"created_at": "2022-09-04T14:46:56.791249Z",
"structure_string": "Mg4 Sn2\n1.0\n1.630705 -2.824464 0.000000\n1.630705 2.824464 0.000000\n0.000000 0.000000 15.914288\nMg Sn\n4 2\ndirect\n0.333333 0.666667 0.917008 Mg\n0.666667 0.333333 0.753732 Mg\n0.333333 0.666667 0.246268 Mg\n0.666667 0.333333 0.082992 Mg\n0.333333 0.666667 0.590360 Sn\n0.666667 0.333333 0.409640 Sn\n",
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"volume": 146.59820590601402,
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"formula_full": "Mg4 Sn2",
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{
"id": "mp-1247530",
"created_at": "2022-09-04T14:46:56.791367Z",
"structure_string": "Ba2 Co1 N2\n1.0\n0.000000 -4.119720 0.000000\n-4.121873 0.000000 0.000000\n2.060936 2.059860 -6.433342\nBa Co N\n2 1 2\ndirect\n0.857950 0.857950 0.215899 Ba\n0.142050 0.142050 0.784101 Ba\n0.500000 0.500000 0.500000 Co\n0.366796 0.366796 0.233592 N\n0.633204 0.633204 0.766408 N\n",
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"density": 5.496412114558659,
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{
"id": "mp-757669",
"created_at": "2022-09-04T14:46:56.792549Z",
"structure_string": "Li4 Cu4 C8 O20\n1.0\n5.155886 5.173009 0.000000\n-5.155886 5.173009 0.000000\n0.000000 5.138610 8.630108\nLi Cu C O\n4 4 8 20\ndirect\n0.958426 0.657014 0.143078 Li\n0.657014 0.958426 0.643078 Li\n0.342986 0.041574 0.356922 Li\n0.041574 0.342986 0.856922 Li\n0.829734 0.170266 0.250000 Cu\n0.379912 0.620088 0.250000 Cu\n0.620088 0.379912 0.750000 Cu\n0.170266 0.829734 0.750000 Cu\n0.766413 0.773636 0.398395 C\n0.741497 0.399395 0.465198 C\n0.773636 0.766413 0.898395 C\n0.399395 0.741497 0.965198 C\n0.600605 0.258503 0.034802 C\n0.226364 0.233587 0.101605 C\n0.258503 0.600605 0.534802 C\n0.233587 0.226364 0.601605 C\n0.712075 0.890627 0.466370 O\n0.852043 0.814891 0.257577 O\n0.890627 0.712075 0.966370 O\n0.816027 0.413813 0.328321 O\n0.324887 0.753336 0.410037 O\n0.814891 0.852043 0.757577 O\n0.569512 0.717387 0.005234 O\n0.282613 0.430488 0.494766 O\n0.413813 0.816027 0.828321 O\n0.753336 0.324887 0.910037 O\n0.246664 0.675113 0.089963 O\n0.586187 0.183973 0.171679 O\n0.717387 0.569512 0.505234 O\n0.430488 0.282613 0.994766 O\n0.185109 0.147957 0.242423 O\n0.675113 0.246664 0.589963 O\n0.183973 0.586187 0.671679 O\n0.109373 0.287925 0.033630 O\n0.147957 0.185109 0.742423 O\n0.287925 0.109373 0.533630 O\n",
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"volume": 460.35489622566234,
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"formula_full": "Li4 Cu4 C8 O20",
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{
"id": "mp-1215738",
"created_at": "2022-09-04T14:46:56.793805Z",
"structure_string": "Zn1 Ni4 O5\n1.0\n-3.006272 -1.735693 2.454725\n-0.000656 -5.208605 -0.001885\n1.503176 -0.866135 4.910680\nZn Ni O\n1 4 5\ndirect\n0.999999 0.000000 0.000001 Zn\n0.600471 0.599511 0.199633 Ni\n0.800452 0.799840 0.599294 Ni\n0.199547 0.200160 0.400705 Ni\n0.399529 0.400487 0.800364 Ni\n0.500002 0.999995 0.000001 O\n0.898201 0.405160 0.798397 O\n0.101796 0.594844 0.201603 O\n0.303313 0.798332 0.595041 O\n0.696690 0.201671 0.404960 O\n",
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"formula_full": "Zn1 Ni4 O5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 87
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{
"id": "mp-757513",
"created_at": "2022-09-04T14:46:56.794079Z",
"structure_string": "Li8 Mn12 Co4 O32\n1.0\n8.302939 0.000000 0.000000\n0.000000 8.302939 0.000000\n0.000000 0.000000 8.302939\nLi Mn Co O\n8 12 4 32\ndirect\n0.124442 0.875558 0.375558 Li\n0.251610 0.751610 0.748390 Li\n0.248390 0.248390 0.248390 Li\n0.375558 0.124442 0.875558 Li\n0.624442 0.624442 0.624442 Li\n0.751610 0.748390 0.251610 Li\n0.748390 0.251610 0.751610 Li\n0.875558 0.375558 0.124442 Li\n0.124199 0.623016 0.121990 Mn\n0.123016 0.378010 0.875801 Mn\n0.121990 0.124199 0.623016 Mn\n0.378010 0.875801 0.123016 Mn\n0.376984 0.621990 0.375801 Mn\n0.375801 0.376984 0.621990 Mn\n0.624199 0.876984 0.878010 Mn\n0.623016 0.121990 0.124199 Mn\n0.621990 0.375801 0.376984 Mn\n0.878010 0.624199 0.876984 Mn\n0.876984 0.878010 0.624199 Mn\n0.875801 0.123016 0.378010 Mn\n0.997033 0.502967 0.497033 Co\n0.502967 0.497033 0.997033 Co\n0.497033 0.997033 0.502967 Co\n0.002967 0.002967 0.002967 Co\n0.101541 0.127854 0.393304 O\n0.106696 0.898459 0.627854 O\n0.113956 0.613956 0.886044 O\n0.127854 0.393304 0.101541 O\n0.121590 0.147330 0.859720 O\n0.135859 0.364141 0.635859 O\n0.140280 0.621590 0.352670 O\n0.147330 0.859720 0.121590 O\n0.352670 0.140280 0.621590 O\n0.359720 0.378410 0.852670 O\n0.364141 0.635859 0.135859 O\n0.378410 0.852670 0.359720 O\n0.372146 0.606696 0.601541 O\n0.386044 0.386044 0.386044 O\n0.393304 0.101541 0.127854 O\n0.398459 0.872146 0.893304 O\n0.601541 0.372146 0.606696 O\n0.606696 0.601541 0.372146 O\n0.613956 0.886044 0.113956 O\n0.627854 0.106696 0.898459 O\n0.621590 0.352670 0.140280 O\n0.635859 0.135859 0.364141 O\n0.640280 0.878410 0.647330 O\n0.647330 0.640280 0.878410 O\n0.852670 0.359720 0.378410 O\n0.859720 0.121590 0.147330 O\n0.864141 0.864141 0.864141 O\n0.878410 0.647330 0.640280 O\n0.872146 0.893304 0.398459 O\n0.886044 0.113956 0.613956 O\n0.893304 0.398459 0.872146 O\n0.898459 0.627854 0.106696 O\n",
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"formula_full": "Li8 Mn12 Co4 O32",
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"spacegroup": 198
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{
"id": "mp-1224673",
"created_at": "2022-09-04T14:46:56.794342Z",
"structure_string": "Ho7 Cu5 Sb1\n1.0\n-3.063683 -3.063683 0.000000\n-3.063683 3.063683 0.000000\n0.000000 0.000000 -16.192088\nHo Cu Sb\n7 5 1\ndirect\n0.500000 0.000000 0.409948 Ho\n0.500000 0.000000 0.862708 Ho\n0.500000 0.000000 0.210665 Ho\n0.500000 0.000000 0.653419 Ho\n0.000000 0.500000 0.342277 Ho\n0.000000 0.500000 0.814571 Ho\n0.000000 0.500000 0.087089 Ho\n0.000000 0.000000 0.965540 Cu\n0.000000 0.000000 0.514272 Cu\n0.500000 0.500000 0.965540 Cu\n0.500000 0.500000 0.514272 Cu\n0.500000 0.000000 0.044188 Cu\n0.000000 0.500000 0.615512 Sb\n",
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{
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"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-20778",
"created_at": "2022-09-04T14:46:56.802670Z",
"structure_string": "Dy4 Be4 Ge2 O14\n1.0\n7.447720 0.000000 0.000000\n0.000000 7.447720 0.000000\n0.000000 0.000000 4.825475\nDy Be Ge O\n4 4 2 14\ndirect\n0.658121 0.841879 0.506008 Dy\n0.158121 0.658121 0.493992 Dy\n0.841879 0.341879 0.493992 Dy\n0.341879 0.158121 0.506008 Dy\n0.365065 0.865065 0.047770 Be\n0.865065 0.634935 0.952230 Be\n0.634935 0.134935 0.047770 Be\n0.134935 0.365065 0.952230 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.917861 0.828615 0.783496 O\n0.171385 0.917861 0.216504 O\n0.582139 0.328615 0.216504 O\n0.417861 0.671385 0.216504 O\n0.328615 0.417861 0.783496 O\n0.671385 0.582139 0.783496 O\n0.000000 0.500000 0.812636 O\n0.500000 0.000000 0.187364 O\n0.142017 0.357983 0.281585 O\n0.642017 0.142017 0.718415 O\n0.357983 0.857983 0.718415 O\n0.857983 0.642017 0.281585 O\n0.082139 0.171385 0.783496 O\n0.828615 0.082139 0.216504 O\n",
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"elements": [
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],
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"density": 6.547064954822388,
"density_atomic": 0.08966531739870827,
"volume": 267.6620202355493,
"volume_molar": 6.716243174851858,
"formula_full": "Dy4 Be4 Ge2 O14",
"formula_reduced": "Dy2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.8229986,
"energy_per_atom": -7.9509582750000005,
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"total_magnetization": 7.57e-05,
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"updated_at": "2021-11-28T01:37:46.011000Z",
"spacegroup": 113
}
]
}