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"results": [
{
"id": "mp-1177187",
"created_at": "2022-09-04T14:42:25.213925Z",
"structure_string": "Li5 Cu5 Te2 O12\n1.0\n4.409250 2.892413 0.000000\n-4.409250 2.892413 0.000000\n0.000000 0.792563 9.758515\nLi Cu Te O\n5 5 2 12\ndirect\n0.836026 0.674375 0.252415 Li\n0.669606 0.837359 0.744204 Li\n0.325625 0.163974 0.747585 Li\n0.162641 0.330394 0.255796 Li\n0.086835 0.913165 0.500000 Li\n0.916125 0.083875 0.000000 Cu\n0.001790 0.498944 0.749478 Cu\n0.501056 0.998210 0.250522 Cu\n0.594006 0.405994 0.000000 Cu\n0.404709 0.595291 0.500000 Cu\n0.746217 0.253783 0.500000 Te\n0.256034 0.743966 0.000000 Te\n0.990742 0.190779 0.630629 O\n0.809221 0.009258 0.369371 O\n0.943748 0.434497 0.099582 O\n0.565503 0.056252 0.900418 O\n0.690431 0.517592 0.622968 O\n0.482408 0.309569 0.377032 O\n0.506384 0.679332 0.126884 O\n0.320668 0.493616 0.873116 O\n0.434839 0.944481 0.598943 O\n0.055519 0.565161 0.401057 O\n0.192509 0.992643 0.129556 O\n0.007357 0.807491 0.870444 O\n",
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{
"id": "mp-1105294",
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"structure_string": "Ca5 Ge6 Pd6\n1.0\n-4.424128 4.424128 4.424128\n4.424128 -4.424128 4.424128\n4.424128 4.424128 -4.424128\nCa Ge Pd\n5 6 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.653407 0.653407 0.000000 Ge\n0.346593 0.000000 0.346593 Ge\n0.000000 0.346593 0.346593 Ge\n0.346593 0.346593 0.000000 Ge\n0.653407 0.000000 0.653407 Ge\n0.000000 0.653407 0.653407 Ge\n0.750000 0.500000 0.250000 Pd\n0.500000 0.250000 0.750000 Pd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.750000 0.250000 Pd\n0.250000 0.500000 0.750000 Pd\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Ca-Ge-Pd",
"density": 6.111264433514672,
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"volume": 346.37221121373807,
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"formula_full": "Ca5 Ge6 Pd6",
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"updated_at": "2021-11-28T01:35:44.504000Z",
"spacegroup": 229
},
{
"id": "mp-30801",
"created_at": "2022-09-04T14:42:25.117369Z",
"structure_string": "Nd1 Zn5\n1.0\n2.697545 -4.672285 0.000000\n2.697545 4.672285 0.000000\n0.000000 0.000000 4.266841\nNd Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 6,
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"elements": [
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"formula_full": "Nd1 Zn5",
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"spacegroup": 191
},
{
"id": "mp-771192",
"created_at": "2022-09-04T14:42:25.118482Z",
"structure_string": "Li5 Fe2 Cu5 O12\n1.0\n5.061010 -0.075726 0.072652\n2.141072 4.586433 -0.072652\n-0.325930 0.520401 9.693599\nLi Fe Cu O\n5 2 5 12\ndirect\n0.167654 0.664650 0.506371 Li\n0.323494 0.846378 0.995024 Li\n0.664650 0.167654 0.993629 Li\n0.846378 0.323494 0.504976 Li\n0.913719 0.913719 0.750000 Li\n0.244784 0.244784 0.750000 Fe\n0.749327 0.749327 0.250000 Fe\n0.077871 0.077871 0.250000 Cu\n0.993446 0.514975 0.999087 Cu\n0.514975 0.993446 0.500913 Cu\n0.420230 0.420230 0.250000 Cu\n0.583884 0.583884 0.750000 Cu\n0.983945 0.212939 0.886062 O\n0.212939 0.983945 0.613938 O\n0.100023 0.401729 0.348886 O\n0.401729 0.100023 0.151114 O\n0.304643 0.525245 0.870063 O\n0.525245 0.304643 0.629937 O\n0.482090 0.682442 0.378001 O\n0.682442 0.482090 0.121999 O\n0.574648 0.906470 0.852030 O\n0.906470 0.574648 0.647970 O\n0.817546 0.007867 0.384093 O\n0.007867 0.817546 0.115907 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.800479136202631,
"density_atomic": 0.10574623429016865,
"volume": 226.9584364975473,
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"formula_full": "Li5 Fe2 Cu5 O12",
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"formula_anonymous": "A2B5C5D12",
"energy": -140.89685727,
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"updated_at": "2021-11-28T01:35:45.012000Z",
"spacegroup": 5
},
{
"id": "mp-1185388",
"created_at": "2022-09-04T14:42:25.121297Z",
"structure_string": "Li1 Pm1 O3\n1.0\n3.746129 0.000000 0.000000\n0.000000 3.746129 0.000000\n0.000000 0.000000 3.746129\nLi Pm O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pm\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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"elements": [
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],
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"density": 6.31537090733444,
"density_atomic": 0.09510904457134964,
"volume": 52.5712357067057,
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"formula_full": "Li1 Pm1 O3",
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"formula_anonymous": "ABC3",
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},
{
"id": "mp-1033714",
"created_at": "2022-09-04T14:42:25.125186Z",
"structure_string": "Mg14 Ga1 B1 O16\n1.0\n8.568070 0.000000 0.000000\n0.000000 8.568070 0.000000\n-0.000000 0.000000 4.259845\nMg Ga B O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.244244 0.500000 Mg\n-0.000000 0.755756 0.500000 Mg\n0.500000 0.245875 0.500000 Mg\n0.500000 0.754125 0.500000 Mg\n0.244244 -0.000000 0.500000 Mg\n0.245875 0.500000 0.500000 Mg\n0.755756 -0.000000 0.500000 Mg\n0.754125 0.500000 0.500000 Mg\n0.242678 0.242678 0.000000 Mg\n0.242678 0.757322 -0.000000 Mg\n0.757322 0.242678 0.000000 Mg\n0.757322 0.757322 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n-0.000000 -0.000000 0.000000 B\n0.268496 -0.000000 0.000000 O\n0.263405 0.500000 0.000000 O\n0.731504 -0.000000 0.000000 O\n0.736595 0.500000 -0.000000 O\n0.250311 0.250311 0.500000 O\n0.250311 0.749689 0.500000 O\n0.749689 0.250311 0.500000 O\n0.749689 0.749689 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268496 -0.000000 O\n-0.000000 0.731504 0.000000 O\n0.500000 0.263405 0.000000 O\n0.500000 0.736595 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Ga",
"B",
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],
"chemical_system": "B-Ga-Mg-O",
"density": 3.5937349648387036,
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"volume": 312.7229893834277,
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"formula_full": "Mg14 Ga1 B1 O16",
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"spacegroup": 123
},
{
"id": "mp-1211923",
"created_at": "2022-09-04T14:42:25.127483Z",
"structure_string": "K4 Te2 H12 S2 O20\n1.0\n6.362638 0.004232 -0.032427\n-3.065001 5.781167 -1.436965\n-0.051320 -0.006452 13.412144\nK Te H S O\n4 2 12 2 20\ndirect\n0.577163 0.227161 0.348508 K\n0.422837 0.772839 0.651492 K\n0.195946 0.260938 0.849578 K\n0.804054 0.739062 0.150422 K\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.135520 0.705698 0.429119 H\n0.864480 0.294302 0.570881 H\n0.287883 0.154418 0.122734 H\n0.712117 0.845582 0.877266 H\n0.285801 0.647026 0.067189 H\n0.714199 0.352974 0.932811 H\n0.386122 0.256195 0.607355 H\n0.613878 0.743805 0.392645 H\n0.073456 0.190467 0.355712 H\n0.926544 0.809533 0.644288 H\n0.846962 0.262988 0.134248 H\n0.153038 0.737012 0.865752 H\n0.251784 0.531237 0.251313 S\n0.748216 0.468763 0.748687 S\n0.176217 0.825263 0.494794 O\n0.823783 0.174737 0.505206 O\n0.061903 0.038665 0.360161 O\n0.938097 0.961335 0.639839 O\n0.291372 0.286917 0.558014 O\n0.708628 0.713083 0.441986 O\n0.361216 0.375705 0.218397 O\n0.638784 0.624295 0.781603 O\n0.552759 0.231699 0.704339 O\n0.447240 0.768301 0.295661 O\n0.088816 0.448767 0.330263 O\n0.911184 0.551233 0.669737 O\n0.699013 0.116408 0.133289 O\n0.300987 0.883591 0.866711 O\n0.235153 0.003773 0.069832 O\n0.764847 0.996227 0.930168 O\n0.392209 0.681915 0.011718 O\n0.607791 0.318085 0.988282 O\n0.109718 0.530053 0.160961 O\n0.890282 0.469947 0.839039 O\n",
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"formula_full": "K4 Te2 H12 S2 O20",
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{
"id": "mp-1233172",
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"structure_string": "K2 Nd2 Mg1 S4 O16\n1.0\n5.542080 0.231584 -0.085296\n0.147664 7.052854 -1.073179\n0.206883 -0.214846 9.876061\nK Nd Mg S O\n2 2 1 4 16\ndirect\n0.722968 0.190478 0.105336 K\n0.261040 0.812529 0.825585 K\n0.167330 0.721918 0.275758 Nd\n0.785310 0.314521 0.724469 Nd\n0.700190 0.002307 0.383977 Mg\n0.243009 0.308334 0.909308 S\n0.768727 0.767721 0.583280 S\n0.733983 0.671860 0.070472 S\n0.285890 0.248040 0.440120 S\n0.701705 0.535444 0.941786 O\n0.275253 0.399488 0.357032 O\n0.707433 0.631856 0.675327 O\n0.994706 0.695534 0.505543 O\n0.319308 0.056752 0.345267 O\n0.471057 0.190638 0.859697 O\n0.940368 0.792090 0.054938 O\n0.186300 0.445521 0.812928 O\n0.073312 0.254960 0.531597 O\n0.502557 0.791183 0.103786 O\n0.796003 0.566612 0.186454 O\n0.263766 0.397961 0.053121 O\n0.039850 0.175366 0.892139 O\n0.807158 0.956303 0.669891 O\n0.515671 0.252365 0.523767 O\n0.562109 0.792440 0.489851 O\n",
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"formula_full": "K2 Nd2 Mg1 S4 O16",
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{
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"structure_string": "K2 Rb4 Mo2 O6 F6\n1.0\n6.408778 0.000000 0.000000\n0.000000 6.408778 0.000000\n0.000000 0.000000 9.240592\nK Rb Mo O F\n2 4 2 6 6\ndirect\n0.500000 0.500000 0.992562 K\n0.000000 0.000000 0.492562 K\n0.000000 0.500000 0.238742 Rb\n0.500000 0.000000 0.238742 Rb\n0.500000 0.000000 0.738742 Rb\n0.000000 0.500000 0.738742 Rb\n0.000000 0.000000 0.979732 Mo\n0.500000 0.500000 0.479732 Mo\n0.697907 0.697907 0.521801 O\n0.000000 0.000000 0.786931 O\n0.197907 0.802093 0.021801 O\n0.500000 0.500000 0.286931 O\n0.802093 0.197907 0.021801 O\n0.302093 0.302093 0.521801 O\n0.000000 0.000000 0.220909 F\n0.224355 0.224355 0.998799 F\n0.275645 0.724355 0.498799 F\n0.500000 0.500000 0.720909 F\n0.724355 0.275645 0.498799 F\n0.775645 0.775645 0.998799 F\n",
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{
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"structure_string": "K4 Fe8 P8 H20 O44\n1.0\n9.800687 0.000000 0.000000\n0.000000 9.866073 0.000000\n0.000000 7.652525 9.636161\nK Fe P H O\n4 8 8 20 44\ndirect\n0.696029 0.381299 0.601709 K\n0.803971 0.381299 0.101709 K\n0.303971 0.618701 0.398291 K\n0.196029 0.618701 0.898291 K\n0.053713 0.977764 0.128854 Fe\n0.446287 0.977764 0.628854 Fe\n0.946287 0.022236 0.871146 Fe\n0.553713 0.022236 0.371146 Fe\n0.726072 0.709146 0.192453 Fe\n0.773928 0.709146 0.692453 Fe\n0.273928 0.290854 0.807547 Fe\n0.226072 0.290854 0.307547 Fe\n0.527702 0.352747 0.354993 P\n0.972298 0.352747 0.854993 P\n0.472298 0.647253 0.645007 P\n0.027702 0.647253 0.145007 P\n0.677170 0.839457 0.871242 P\n0.822830 0.839457 0.371242 P\n0.322830 0.160543 0.128758 P\n0.177170 0.160543 0.628758 P\n0.798779 0.042357 0.033095 H\n0.701221 0.042357 0.533095 H\n0.201221 0.957643 0.966905 H\n0.298779 0.957643 0.466905 H\n0.472016 0.852935 0.103963 H\n0.027984 0.852935 0.603963 H\n0.527984 0.147065 0.896037 H\n0.972016 0.147065 0.396037 H\n0.521412 0.932756 0.180173 H\n0.978588 0.932756 0.680173 H\n0.478588 0.067244 0.819827 H\n0.021412 0.067244 0.319827 H\n0.586727 0.197120 0.040919 H\n0.913273 0.197120 0.540919 H\n0.413273 0.802880 0.959081 H\n0.086727 0.802880 0.459081 H\n0.639871 0.345733 0.888763 H\n0.860129 0.345733 0.388763 H\n0.360129 0.654267 0.111237 H\n0.139871 0.654267 0.611237 H\n0.592742 0.262603 0.299585 O\n0.907258 0.262603 0.799585 O\n0.407258 0.737397 0.700415 O\n0.092742 0.737397 0.200415 O\n0.621433 0.495173 0.329211 O\n0.878567 0.495173 0.829211 O\n0.378567 0.504827 0.670789 O\n0.121433 0.504827 0.170789 O\n0.505777 0.221573 0.515016 O\n0.994223 0.221573 0.015016 O\n0.494223 0.778427 0.484984 O\n0.005777 0.778427 0.984984 O\n0.887735 0.564927 0.218416 O\n0.612265 0.564927 0.718416 O\n0.112265 0.435073 0.781584 O\n0.387735 0.435073 0.281584 O\n0.729658 0.715099 0.844820 O\n0.770342 0.715099 0.344820 O\n0.270342 0.284901 0.155180 O\n0.229658 0.284901 0.655180 O\n0.531022 0.908642 0.807384 O\n0.968978 0.908642 0.307384 O\n0.468978 0.091358 0.192616 O\n0.031022 0.091358 0.692616 O\n0.770669 0.999524 0.805509 O\n0.729331 0.999524 0.305509 O\n0.229331 0.000476 0.194491 O\n0.270669 0.000476 0.694491 O\n0.663643 0.735480 0.029407 O\n0.836357 0.735480 0.529407 O\n0.336357 0.264520 0.970593 O\n0.163643 0.264520 0.470593 O\n0.856387 0.942639 0.062152 O\n0.643613 0.942639 0.562152 O\n0.143613 0.057361 0.937848 O\n0.356387 0.057361 0.437848 O\n0.544609 0.850893 0.160875 O\n0.955391 0.850893 0.660875 O\n0.455391 0.149107 0.839125 O\n0.044609 0.149107 0.339125 O\n0.651859 0.222159 0.969237 O\n0.848141 0.222159 0.469237 O\n0.348141 0.777841 0.030763 O\n0.151859 0.777841 0.530763 O\n",
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"elements": [
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],
"chemical_system": "Fe-H-K-O-P",
"density": 2.807020834365457,
"density_atomic": 0.0901517983474762,
"volume": 931.7617789080031,
"volume_molar": 6.680000699252373,
"formula_full": "K4 Fe8 P8 H20 O44",
"formula_reduced": "KFe2P2H5O11",
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"energy_uncorrected": -520.30451072,
"band_gap": 2.4267,
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"updated_at": "2021-11-28T01:35:47.590000Z",
"spacegroup": 14
},
{
"id": "mp-1094372",
"created_at": "2022-09-04T14:42:25.152877Z",
"structure_string": "Sr5 Mg1\n1.0\n2.203396 7.501120 0.000000\n-2.203396 7.501120 0.000000\n0.000000 2.527481 8.865553\nSr Mg\n5 1\ndirect\n0.004020 0.004020 0.063301 Sr\n0.292159 0.292159 0.353714 Sr\n0.966626 0.966626 0.540201 Sr\n0.646447 0.646447 0.698496 Sr\n0.294920 0.294920 0.926907 Sr\n0.629162 0.629162 0.250714 Mg\n",
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"density": 2.6200955103921513,
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"updated_at": "2021-11-28T01:35:43.205000Z",
"spacegroup": 8
},
{
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"created_at": "2022-09-04T14:42:25.192975Z",
"structure_string": "Nd4 Sc4 O12\n1.0\n5.609458 0.000000 0.000000\n0.000000 5.840317 0.000000\n0.000000 0.000000 8.084133\nNd Sc O\n4 4 12\ndirect\n0.984479 0.056358 0.750000 Nd\n0.484479 0.443642 0.250000 Nd\n0.515521 0.556358 0.750000 Nd\n0.015521 0.943642 0.250000 Nd\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.697779 0.301155 0.558368 O\n0.197779 0.198845 0.441632 O\n0.802221 0.801155 0.941632 O\n0.302221 0.698845 0.058368 O\n0.302221 0.698845 0.441632 O\n0.802221 0.801155 0.558368 O\n0.197779 0.198845 0.058368 O\n0.697779 0.301155 0.941632 O\n0.889344 0.542388 0.250000 O\n0.389344 0.957612 0.750000 O\n0.610656 0.042388 0.250000 O\n0.110656 0.457612 0.750000 O\n",
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]
}