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{
"id": "mp-540591",
"created_at": "2022-09-04T14:41:47.055720Z",
"structure_string": "Na8 Fe4 H16 C20 N24 O12\n1.0\n6.173650 0.000000 0.000000\n0.000000 11.947176 0.000000\n0.000000 0.000000 15.633413\nNa Fe H C N O\n8 4 16 20 24 12\ndirect\n0.500000 0.500000 0.621232 Na\n0.500000 0.500000 0.378768 Na\n0.000000 0.500000 0.754366 Na\n0.000000 0.000000 0.878768 Na\n0.000000 0.000000 0.121232 Na\n0.500000 0.000000 0.745634 Na\n0.000000 0.500000 0.245634 Na\n0.500000 0.000000 0.254366 Na\n0.999520 0.780454 0.500000 Fe\n0.000480 0.219546 0.500000 Fe\n0.500480 0.280454 0.000000 Fe\n0.499520 0.719546 0.000000 Fe\n0.055256 0.122060 0.726112 H\n0.314398 0.699646 0.288411 H\n0.944744 0.877940 0.726112 H\n0.555256 0.377940 0.226112 H\n0.814398 0.800354 0.211589 H\n0.314398 0.699646 0.711589 H\n0.685602 0.300354 0.711589 H\n0.185602 0.199646 0.788411 H\n0.814398 0.800354 0.788411 H\n0.685602 0.300354 0.288411 H\n0.444744 0.622060 0.773888 H\n0.055256 0.122060 0.273888 H\n0.555256 0.377940 0.773888 H\n0.444744 0.622060 0.226112 H\n0.185602 0.199646 0.211589 H\n0.944744 0.877940 0.273888 H\n0.346016 0.359858 0.911697 C\n0.153984 0.859858 0.588303 C\n0.653984 0.640142 0.088303 C\n0.346016 0.359858 0.088303 C\n0.604442 0.180355 0.087070 C\n0.104442 0.319645 0.412930 C\n0.846016 0.140142 0.588303 C\n0.653984 0.640142 0.911697 C\n0.895558 0.680355 0.587070 C\n0.604442 0.180355 0.912930 C\n0.846016 0.140142 0.411697 C\n0.246713 0.683831 0.500000 C\n0.746713 0.816169 0.000000 C\n0.753287 0.316169 0.500000 C\n0.395558 0.819645 0.087070 C\n0.104442 0.319645 0.587070 C\n0.395558 0.819645 0.912930 C\n0.895558 0.680355 0.412930 C\n0.253287 0.183831 0.000000 C\n0.153984 0.859858 0.411697 C\n0.275076 0.642566 0.000000 N\n0.666444 0.120313 0.858686 N\n0.251726 0.404278 0.855746 N\n0.833556 0.620313 0.358686 N\n0.775076 0.857434 0.500000 N\n0.751726 0.095722 0.355746 N\n0.748274 0.595722 0.855746 N\n0.102319 0.124334 0.000000 N\n0.602319 0.375666 0.500000 N\n0.333556 0.879687 0.141314 N\n0.251726 0.404278 0.144254 N\n0.833556 0.620313 0.641314 N\n0.248274 0.904278 0.644254 N\n0.224924 0.142566 0.500000 N\n0.166444 0.379687 0.641314 N\n0.751726 0.095722 0.644254 N\n0.166444 0.379687 0.358686 N\n0.748274 0.595722 0.144254 N\n0.248274 0.904278 0.355746 N\n0.897681 0.875666 0.000000 N\n0.666444 0.120313 0.141314 N\n0.724924 0.357434 0.000000 N\n0.397681 0.624334 0.500000 N\n0.333556 0.879687 0.858686 N\n0.328625 0.622039 0.269085 O\n0.171375 0.122039 0.230915 O\n0.828625 0.877961 0.769085 O\n0.328625 0.622039 0.730915 O\n0.613611 0.904997 0.500000 O\n0.171375 0.122039 0.769085 O\n0.828625 0.877961 0.230915 O\n0.671375 0.377961 0.269085 O\n0.113611 0.595003 0.000000 O\n0.671375 0.377961 0.730915 O\n0.386389 0.095003 0.500000 O\n0.886389 0.404997 0.000000 O\n",
"nsites": 84,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Fe-H-N-Na-O",
"density": 1.7162825444215994,
"density_atomic": 0.0728480982664821,
"volume": 1153.0843220192746,
"volume_molar": 8.266709637320524,
"formula_full": "Na8 Fe4 H16 C20 N24 O12",
"formula_reduced": "Na2FeH4C5(N2O)3",
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"energy": -571.87710824,
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"updated_at": "2021-11-28T01:35:24.488000Z",
"spacegroup": 58
},
{
"id": "mp-1001827",
"created_at": "2022-09-04T14:41:47.087843Z",
"structure_string": "Ir1 C1\n1.0\n1.525126 -2.641596 0.000000\n1.525126 2.641596 0.000000\n0.000000 0.000000 2.673382\nIr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.500000 C\n",
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"elements": [
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},
{
"id": "mp-579637",
"created_at": "2022-09-04T14:41:47.089637Z",
"structure_string": "K16 In16 Sb24\n1.0\n7.726253 0.000000 0.000000\n0.000000 15.565847 0.000000\n0.000000 0.121165 17.093669\nK In Sb\n16 16 24\ndirect\n0.464630 0.922377 0.887344 K\n0.054765 0.441375 0.102354 K\n0.466490 0.141876 0.508357 K\n0.948552 0.345864 0.522388 K\n0.966490 0.858124 0.991643 K\n0.554765 0.558625 0.397646 K\n0.964630 0.077623 0.612656 K\n0.533510 0.858124 0.491643 K\n0.035370 0.922377 0.387344 K\n0.445235 0.441375 0.602354 K\n0.535370 0.077623 0.112656 K\n0.551448 0.345864 0.022388 K\n0.033510 0.141876 0.008357 K\n0.945235 0.558625 0.897646 K\n0.051448 0.654136 0.477612 K\n0.448552 0.654136 0.977612 K\n0.263812 0.592214 0.740409 In\n0.763812 0.407786 0.759591 In\n0.236188 0.592214 0.240409 In\n0.779970 0.683428 0.664461 In\n0.786758 0.907207 0.728482 In\n0.213242 0.092793 0.271518 In\n0.736188 0.407786 0.259591 In\n0.720030 0.683428 0.164461 In\n0.713242 0.907207 0.228482 In\n0.286758 0.092793 0.771518 In\n0.220030 0.316572 0.335539 In\n0.737993 0.182199 0.326935 In\n0.762007 0.182199 0.826935 In\n0.237993 0.817801 0.173065 In\n0.279970 0.316572 0.835539 In\n0.262007 0.817801 0.673065 In\n0.836841 0.250406 0.173007 Sb\n0.463992 0.975049 0.668308 Sb\n0.536008 0.024951 0.331692 Sb\n0.712391 0.750041 0.322319 Sb\n0.036008 0.975049 0.168308 Sb\n0.336841 0.749594 0.326993 Sb\n0.032635 0.478751 0.341988 Sb\n0.532635 0.521249 0.158012 Sb\n0.944903 0.838395 0.588062 Sb\n0.212391 0.249959 0.177681 Sb\n0.055097 0.161605 0.411938 Sb\n0.436164 0.667042 0.603405 Sb\n0.936164 0.332958 0.896595 Sb\n0.163159 0.749594 0.826993 Sb\n0.287609 0.249959 0.677681 Sb\n0.555097 0.838395 0.088062 Sb\n0.787609 0.750041 0.822319 Sb\n0.963992 0.024951 0.831692 Sb\n0.444903 0.161605 0.911938 Sb\n0.467365 0.478751 0.841988 Sb\n0.063836 0.667042 0.103405 Sb\n0.967365 0.521249 0.658012 Sb\n0.663159 0.250406 0.673007 Sb\n0.563836 0.332958 0.396595 Sb\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "In-K-Sb",
"density": 4.3496051277841605,
"density_atomic": 0.027240247823752287,
"volume": 2055.7815906201295,
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"formula_full": "K16 In16 Sb24",
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"energy": -184.72438848,
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"spacegroup": 14
},
{
"id": "mp-1246357",
"created_at": "2022-09-04T14:41:52.797225Z",
"structure_string": "Bi8 Se6 N4\n1.0\n7.182235 0.000000 0.000000\n0.000000 15.759687 0.000000\n0.000000 0.000000 4.034480\nBi Se N\n8 6 4\ndirect\n0.705060 0.934105 0.500000 Bi\n0.294940 0.065895 0.500000 Bi\n0.205060 0.565895 0.000000 Bi\n0.794940 0.434105 0.000000 Bi\n0.781531 0.647485 0.500000 Bi\n0.218469 0.352515 0.500000 Bi\n0.281531 0.852515 0.000000 Bi\n0.718469 0.147485 0.000000 Bi\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.848116 0.287968 0.500000 Se\n0.151884 0.712032 0.500000 Se\n0.348116 0.212032 0.000000 Se\n0.651884 0.787968 0.000000 Se\n0.616019 0.075697 0.500000 N\n0.383981 0.924303 0.500000 N\n0.116019 0.424303 0.000000 N\n0.883981 0.575697 0.000000 N\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Bi-N-Se",
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"volume": 456.6618857031042,
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"formula_full": "Bi8 Se6 N4",
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{
"id": "mp-1247304",
"created_at": "2022-09-04T14:41:52.799221Z",
"structure_string": "Cd2 Ge14 N20\n1.0\n7.136183 0.000000 0.070060\n0.000000 7.288060 0.000000\n-2.657679 0.000000 9.972673\nCd Ge N\n2 14 20\ndirect\n0.994856 0.952011 0.702654 Cd\n0.994856 0.047989 0.202654 Cd\n0.546760 0.978642 0.823716 Ge\n0.546760 0.021358 0.323716 Ge\n0.346337 0.023170 0.021253 Ge\n0.346337 0.976830 0.521253 Ge\n0.108216 0.397738 0.072029 Ge\n0.108216 0.602262 0.572029 Ge\n0.661426 0.360652 0.992883 Ge\n0.661426 0.639348 0.492883 Ge\n0.844889 0.614589 0.807229 Ge\n0.844889 0.385411 0.307229 Ge\n0.299610 0.620436 0.881005 Ge\n0.299610 0.379564 0.381005 Ge\n0.485125 0.366820 0.685156 Ge\n0.485125 0.633180 0.185156 Ge\n0.760902 0.854726 0.805484 N\n0.760902 0.145274 0.305484 N\n0.557180 0.131154 0.971847 N\n0.557180 0.868846 0.471847 N\n0.314687 0.873913 0.863984 N\n0.314687 0.126087 0.363984 N\n0.133848 0.149022 0.039121 N\n0.133848 0.850978 0.539121 N\n0.289559 0.509676 0.720061 N\n0.289559 0.490324 0.220061 N\n0.440199 0.119432 0.672995 N\n0.440199 0.880568 0.172995 N\n0.881380 0.393055 0.130316 N\n0.881380 0.606945 0.630316 N\n0.076750 0.573002 0.935425 N\n0.076750 0.426998 0.435425 N\n0.701657 0.409658 0.824080 N\n0.701657 0.590342 0.324080 N\n0.498920 0.544347 0.020064 N\n0.498920 0.455653 0.520064 N\n",
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"density": 4.859767617827082,
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"volume": 520.025065563439,
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"formula_full": "Cd2 Ge14 N20",
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{
"id": "mp-570666",
"created_at": "2022-09-04T14:41:52.817681Z",
"structure_string": "Mo12 Pt8 N4\n1.0\n6.902122 0.000000 0.000000\n0.000000 6.902122 0.000000\n0.000000 0.000000 6.902122\nMo Pt N\n12 8 4\ndirect\n0.625000 0.700821 0.950821 Mo\n0.450821 0.875000 0.299179 Mo\n0.700821 0.950821 0.625000 Mo\n0.549179 0.375000 0.200821 Mo\n0.375000 0.200821 0.549179 Mo\n0.200821 0.549179 0.375000 Mo\n0.875000 0.299179 0.450821 Mo\n0.049179 0.125000 0.799179 Mo\n0.299179 0.450821 0.875000 Mo\n0.125000 0.799179 0.049179 Mo\n0.799179 0.049179 0.125000 Mo\n0.950821 0.625000 0.700821 Mo\n0.192776 0.192776 0.192776 Pt\n0.307224 0.807224 0.692776 Pt\n0.442776 0.057224 0.942776 Pt\n0.807224 0.692776 0.307224 Pt\n0.692776 0.307224 0.807224 Pt\n0.557224 0.557224 0.557224 Pt\n0.057224 0.942776 0.442776 Pt\n0.942776 0.442776 0.057224 Pt\n0.375000 0.625000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.125000 0.375000 0.625000 N\n0.625000 0.125000 0.375000 N\n",
"nsites": 24,
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"formula_full": "Mo12 Pt8 N4",
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{
"id": "mp-1227699",
"created_at": "2022-09-04T14:41:47.050756Z",
"structure_string": "Ca4 La2 Ga2 Cu4 O14\n1.0\n-5.415687 0.000000 0.000000\n-0.006799 -5.573575 0.000000\n2.684554 2.697072 11.198225\nCa La Ga Cu O\n4 2 2 4 14\ndirect\n0.654026 0.615238 0.299620 Ca\n0.156269 0.189734 0.303295 Ca\n0.851371 0.817292 0.696412 Ca\n0.498582 0.509850 0.009064 Ca\n0.350082 0.374153 0.703219 La\n0.995501 0.000284 0.002398 La\n0.280110 0.813293 0.495714 Ga\n0.775504 0.178979 0.495979 Ga\n0.418516 0.928198 0.850862 Cu\n0.570703 0.076537 0.155494 Cu\n0.070406 0.581188 0.154592 Cu\n0.919276 0.422167 0.852628 Cu\n0.270287 0.756242 0.642128 O\n0.620767 0.247597 0.355250 O\n0.123121 0.608026 0.355846 O\n0.776072 0.389490 0.641173 O\n0.179816 0.673565 0.862121 O\n0.312109 0.321667 0.135181 O\n0.811354 0.318449 0.135928 O\n0.673764 0.679614 0.862121 O\n0.666196 0.172801 0.846063 O\n0.819630 0.827733 0.150337 O\n0.318877 0.825091 0.149911 O\n0.167776 0.174294 0.845971 O\n0.636287 0.867357 0.500865 O\n0.134195 0.131160 0.497826 O\n",
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"volume": 338.015484006114,
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"formula_full": "Ca4 La2 Ga2 Cu4 O14",
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{
"id": "mp-1933075",
"created_at": "2022-09-04T14:41:53.485798Z",
"structure_string": "Mg2 Sn4 O10\n1.0\n3.419085 0.010727 -0.022307\n0.015967 5.198429 0.004658\n-0.071399 0.006574 12.706756\nMg Sn O\n2 4 10\ndirect\n0.744896 0.895815 0.251041 Mg\n0.253832 0.105104 0.748489 Mg\n0.251637 0.399497 0.107062 Sn\n0.743573 0.601978 0.893116 Sn\n0.755864 0.601817 0.606661 Sn\n0.248132 0.398376 0.393215 Sn\n0.755307 0.411520 0.749811 O\n0.247350 0.589355 0.250141 O\n0.748820 0.590736 0.068982 O\n0.246319 0.411292 0.931227 O\n0.747578 0.589989 0.430707 O\n0.256281 0.410497 0.568829 O\n0.231071 0.039025 0.355085 O\n0.774914 0.961191 0.644461 O\n0.717143 0.960200 0.853263 O\n0.267728 0.040635 0.146168 O\n",
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"formula_full": "Mg2 Sn4 O10",
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}