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{
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{
"id": "mp-1181309",
"created_at": "2022-09-04T14:48:03.335361Z",
"structure_string": "Li4 Ce4 C16 O40\n1.0\n8.756158 0.000000 -2.702821\n0.000000 8.070039 0.000000\n-0.025755 0.000000 14.904724\nLi Ce C O\n4 4 16 40\ndirect\n0.415506 0.698261 0.284440 Li\n0.084494 0.698261 0.715560 Li\n0.584494 0.301739 0.715560 Li\n0.915506 0.301739 0.284440 Li\n0.762450 0.764681 0.285953 Ce\n0.737550 0.764681 0.714047 Ce\n0.237550 0.235319 0.714047 Ce\n0.262450 0.235319 0.285953 Ce\n0.660429 0.769288 0.482997 C\n0.839571 0.769288 0.517003 C\n0.339571 0.230712 0.517003 C\n0.160429 0.230712 0.482997 C\n0.611698 0.170387 0.275461 C\n0.888302 0.170387 0.724539 C\n0.388302 0.829613 0.724539 C\n0.111698 0.829613 0.275461 C\n0.608075 0.362706 0.284459 C\n0.891925 0.362706 0.715541 C\n0.391925 0.637294 0.715541 C\n0.108075 0.637294 0.284459 C\n0.750000 0.597580 0.000000 C\n0.250000 0.402420 0.000000 C\n0.750000 0.953299 0.000000 C\n0.250000 0.046701 0.000000 C\n0.598482 0.761574 0.394982 O\n0.901518 0.761574 0.605018 O\n0.401518 0.238426 0.605018 O\n0.098482 0.238426 0.394982 O\n0.591993 0.774289 0.545078 O\n0.908007 0.774289 0.454922 O\n0.408007 0.225711 0.454922 O\n0.091993 0.225711 0.545078 O\n0.737831 0.100690 0.282106 O\n0.762169 0.100690 0.717894 O\n0.262169 0.899310 0.717894 O\n0.237831 0.899310 0.282106 O\n0.483885 0.098978 0.263944 O\n0.016115 0.098978 0.736056 O\n0.516115 0.901022 0.736056 O\n0.983885 0.901022 0.263944 O\n0.481667 0.424393 0.285975 O\n0.018333 0.424393 0.714025 O\n0.518333 0.575607 0.714025 O\n0.981667 0.575607 0.285975 O\n0.730040 0.441615 0.291346 O\n0.769960 0.441615 0.708654 O\n0.269960 0.558385 0.708654 O\n0.230040 0.558385 0.291346 O\n0.779046 0.597809 0.082231 O\n0.720954 0.597809 0.917769 O\n0.220954 0.402191 0.917769 O\n0.279046 0.402191 0.082231 O\n0.728488 0.952621 0.073893 O\n0.771512 0.952621 0.926107 O\n0.271512 0.047379 0.926107 O\n0.228488 0.047379 0.073893 O\n0.566205 0.744315 0.203091 O\n0.933795 0.744315 0.796909 O\n0.433795 0.255685 0.796909 O\n0.066205 0.255685 0.203091 O\n0.681868 0.275839 0.998577 O\n0.818132 0.275839 0.001423 O\n0.318132 0.724161 0.001423 O\n0.181868 0.724161 0.998577 O\n",
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"elements": [
"Li",
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],
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"density": 2.240632985164601,
"density_atomic": 0.060799291828010534,
"volume": 1052.6438396855617,
"volume_molar": 9.904952144895823,
"formula_full": "Li4 Ce4 C16 O40",
"formula_reduced": "LiCe(C2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -483.50063631,
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"updated_at": "2021-11-28T01:38:24.094000Z",
"spacegroup": 13
},
{
"id": "mp-744001",
"created_at": "2022-09-04T14:48:03.540265Z",
"structure_string": "Fe4 H26 C12 N2 Cl4 O22\n1.0\n7.565868 4.678153 0.000000\n-7.565868 4.678153 0.000000\n0.000000 4.255964 11.910318\nFe H C N Cl O\n4 26 12 2 4 22\ndirect\n0.076417 0.663111 0.834597 Fe\n0.663111 0.076417 0.334597 Fe\n0.022824 0.928339 0.608112 Fe\n0.928339 0.022824 0.108112 Fe\n0.934818 0.607556 0.680539 H\n0.607556 0.934818 0.180539 H\n0.441369 0.192901 0.673062 H\n0.192901 0.441369 0.173062 H\n0.460911 0.140686 0.800880 H\n0.140686 0.460911 0.300880 H\n0.636901 0.303981 0.697548 H\n0.303981 0.636901 0.197548 H\n0.875868 0.499903 0.347182 H\n0.499903 0.875868 0.847182 H\n0.996399 0.655005 0.388894 H\n0.655005 0.996399 0.888894 H\n0.901093 0.328368 0.672089 H\n0.328368 0.901093 0.172089 H\n0.889926 0.424423 0.555487 H\n0.424423 0.889926 0.055487 H\n0.304622 0.310859 0.779878 H\n0.310859 0.304622 0.279878 H\n0.505256 0.485744 0.682402 H\n0.485744 0.505256 0.182402 H\n0.472418 0.529128 0.873920 H\n0.529128 0.472418 0.373920 H\n0.657335 0.502127 0.831961 H\n0.502127 0.657335 0.331961 H\n0.458501 0.324119 0.931177 H\n0.324119 0.458501 0.431177 H\n0.898753 0.768462 0.993458 C\n0.768462 0.898753 0.493458 C\n0.087164 0.922965 0.939081 C\n0.922965 0.087164 0.439081 C\n0.933946 0.297129 0.940625 C\n0.297129 0.933946 0.440625 C\n0.056876 0.391332 0.007160 C\n0.391332 0.056876 0.507160 C\n0.448160 0.375416 0.759146 C\n0.375416 0.448160 0.259146 C\n0.513584 0.435203 0.855001 C\n0.435203 0.513584 0.355001 C\n0.499986 0.245071 0.731394 N\n0.245071 0.499986 0.231394 N\n0.342752 0.726903 0.725791 Cl\n0.726903 0.342752 0.225791 Cl\n0.944773 0.056152 0.731570 Cl\n0.056152 0.944773 0.231570 Cl\n0.977109 0.708993 0.711838 O\n0.708993 0.977109 0.211838 O\n0.857750 0.636874 0.956911 O\n0.636874 0.857750 0.456911 O\n0.185391 0.904200 0.862283 O\n0.904200 0.185391 0.362283 O\n0.802029 0.788416 0.070476 O\n0.788416 0.802029 0.570476 O\n0.131719 0.056281 0.974043 O\n0.056281 0.131719 0.474043 O\n0.851970 0.131695 0.972676 O\n0.131695 0.851970 0.472676 O\n0.074436 0.293684 0.085556 O\n0.293684 0.074436 0.585556 O\n0.131882 0.556402 0.979274 O\n0.556402 0.131882 0.479274 O\n0.926886 0.395935 0.857762 O\n0.395935 0.926886 0.357762 O\n0.956184 0.531172 0.393900 O\n0.531172 0.956184 0.893900 O\n0.856800 0.402098 0.638057 O\n0.402098 0.856800 0.138057 O\n",
"nsites": 70,
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"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.803157817142329,
"density_atomic": 0.08302550117749255,
"volume": 843.1144528757914,
"volume_molar": 7.253362731440575,
"formula_full": "Fe4 H26 C12 N2 Cl4 O22",
"formula_reduced": "Fe2H13C6NCl2O11",
"formula_anonymous": "AB2C2D6E11F13",
"energy": -443.4853937200001,
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"updated_at": "2021-11-28T01:38:24.151000Z",
"spacegroup": 9
},
{
"id": "mp-1192591",
"created_at": "2022-09-04T14:48:03.580078Z",
"structure_string": "Sn2 P4 H4 O16\n1.0\n0.376115 0.000000 -4.953134\n0.000000 -8.139179 0.000000\n-7.915606 4.069590 0.647446\nSn P H O\n2 4 4 16\ndirect\n0.250000 0.139429 0.000000 Sn\n0.750000 0.860571 0.000000 Sn\n0.197814 0.654033 0.742426 P\n0.302186 0.911607 0.257574 P\n0.802186 0.345967 0.257574 P\n0.697814 0.088393 0.742426 P\n0.157654 0.607137 0.470782 H\n0.342346 0.136355 0.529218 H\n0.842346 0.392863 0.529218 H\n0.657654 0.863645 0.470782 H\n0.994117 0.499658 0.703267 O\n0.505883 0.796390 0.296733 O\n0.005883 0.500342 0.296733 O\n0.494117 0.203610 0.703267 O\n0.467425 0.651183 0.856037 O\n0.032575 0.795146 0.143963 O\n0.532575 0.348817 0.143963 O\n0.967425 0.204854 0.856037 O\n0.060606 0.848496 0.857018 O\n0.439394 0.991479 0.142982 O\n0.939394 0.151504 0.142982 O\n0.560606 0.008521 0.857018 O\n0.279041 0.674847 0.590721 O\n0.220959 0.084126 0.409279 O\n0.720959 0.325153 0.409279 O\n0.779041 0.915874 0.590721 O\n",
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"elements": [
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],
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"volume": 317.1312514144303,
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"formula_full": "Sn2 P4 H4 O16",
"formula_reduced": "SnP2(HO4)2",
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"spacegroup": 15
},
{
"id": "mp-1046472",
"created_at": "2022-09-04T14:48:03.597073Z",
"structure_string": "Sr2 P4 W2 O16\n1.0\n5.659456 0.004924 -1.050828\n-1.521051 6.531145 -2.475104\n0.018015 -0.103492 9.334321\nSr P W O\n2 4 2 16\ndirect\n0.246676 0.751633 0.021215 Sr\n0.753324 0.248367 0.978785 Sr\n0.387497 0.446551 0.231828 P\n0.612503 0.553449 0.768172 P\n0.844651 0.038023 0.303749 P\n0.155349 0.961977 0.696251 P\n0.664330 0.844368 0.563826 W\n0.335670 0.155632 0.436174 W\n0.835559 0.554330 0.884658 O\n0.619771 0.486100 0.182876 O\n0.644715 0.766964 0.747682 O\n0.955416 0.095912 0.705776 O\n0.380229 0.513900 0.817124 O\n0.993413 0.749339 0.575714 O\n0.006587 0.250661 0.424286 O\n0.285613 0.984289 0.858786 O\n0.355285 0.233036 0.252318 O\n0.714387 0.015711 0.141214 O\n0.164441 0.445670 0.115342 O\n0.402723 0.614120 0.401271 O\n0.597277 0.385880 0.598729 O\n0.640966 0.976121 0.387959 O\n0.044584 0.904088 0.294224 O\n0.359034 0.023879 0.612041 O\n",
"nsites": 24,
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"elements": [
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"density": 4.459702136031305,
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"formula_full": "Sr2 P4 W2 O16",
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{
"id": "mp-1209616",
"created_at": "2022-09-04T14:48:03.338520Z",
"structure_string": "Rb8 La4 F20\n1.0\n7.092921 0.000000 0.000000\n0.000000 7.884267 0.000000\n0.000000 0.000000 11.669976\nRb La F\n8 4 20\ndirect\n0.533104 0.023764 0.170555 Rb\n0.466896 0.523764 0.829445 Rb\n0.966896 0.023764 0.670555 Rb\n0.033104 0.523764 0.329445 Rb\n0.029036 0.017363 0.328754 Rb\n0.970964 0.517363 0.671246 Rb\n0.470964 0.017363 0.828754 Rb\n0.529036 0.517363 0.171246 Rb\n0.436229 0.268992 0.501601 La\n0.563771 0.768992 0.498399 La\n0.063771 0.268992 0.001601 La\n0.936229 0.768992 0.998399 La\n0.146179 0.986047 0.076210 F\n0.853821 0.486047 0.923790 F\n0.353821 0.986047 0.576210 F\n0.646179 0.486047 0.423790 F\n0.394906 0.269231 0.010924 F\n0.605094 0.769231 0.989076 F\n0.105094 0.269231 0.510924 F\n0.894906 0.769231 0.489076 F\n0.145088 0.551685 0.077259 F\n0.854912 0.051685 0.922741 F\n0.354912 0.551685 0.577259 F\n0.645088 0.051685 0.422741 F\n0.336940 0.268204 0.307797 F\n0.663060 0.768204 0.692203 F\n0.163060 0.268204 0.807797 F\n0.836940 0.768204 0.192203 F\n0.370726 0.761716 0.335781 F\n0.629274 0.261716 0.664219 F\n0.129274 0.761716 0.835781 F\n0.870726 0.261716 0.164219 F\n",
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"volume": 652.6140341659034,
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"formula_full": "Rb8 La4 F20",
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"spacegroup": 33
},
{
"id": "mp-634113",
"created_at": "2022-09-04T14:48:03.379124Z",
"structure_string": "Cd4 H4 S2 O12\n1.0\n3.958901 5.905612 0.000000\n-3.958901 5.905612 0.000000\n0.000000 2.977630 5.912123\nCd H S O\n4 4 2 12\ndirect\n0.154006 0.347017 0.310284 Cd\n0.652983 0.845994 0.189716 Cd\n0.845994 0.652983 0.689716 Cd\n0.347017 0.154006 0.810284 Cd\n0.235980 0.956935 0.291127 H\n0.043065 0.764020 0.208873 H\n0.764020 0.043065 0.708873 H\n0.956935 0.235980 0.791127 H\n0.688637 0.311363 0.250000 S\n0.311363 0.688637 0.750000 S\n0.685500 0.529540 0.095455 O\n0.470460 0.314500 0.404545 O\n0.314500 0.470460 0.904545 O\n0.529540 0.685500 0.595455 O\n0.836367 0.245857 0.390709 O\n0.754143 0.163633 0.109291 O\n0.163633 0.754143 0.609291 O\n0.245857 0.836367 0.890709 O\n0.320636 0.054888 0.192735 O\n0.945112 0.679364 0.307265 O\n0.679364 0.945112 0.807265 O\n0.054888 0.320636 0.692735 O\n",
"nsites": 22,
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"formula_full": "Cd4 H4 S2 O12",
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{
"id": "mp-29816",
"created_at": "2022-09-04T14:48:03.422482Z",
"structure_string": "Ag8 Hg4 O8\n1.0\n6.388982 0.000000 0.000000\n0.000000 6.388982 0.000000\n0.000000 0.000000 8.476899\nAg Hg O\n8 4 8\ndirect\n0.498645 0.744819 0.627699 Ag\n0.998645 0.755181 0.622301 Ag\n0.244819 0.001355 0.877699 Ag\n0.755181 0.998645 0.377699 Ag\n0.255181 0.501355 0.872301 Ag\n0.001355 0.244819 0.122301 Ag\n0.501355 0.255181 0.127699 Ag\n0.744819 0.498645 0.372301 Ag\n0.217843 0.217843 0.500000 Hg\n0.282157 0.717843 0.250000 Hg\n0.717843 0.282157 0.750000 Hg\n0.782157 0.782157 0.000000 Hg\n0.247776 0.626896 0.485426 O\n0.752224 0.373104 0.985426 O\n0.626896 0.247776 0.514574 O\n0.126896 0.252224 0.735426 O\n0.747776 0.873104 0.764574 O\n0.373104 0.752224 0.014574 O\n0.873104 0.747776 0.235426 O\n0.252224 0.126896 0.264574 O\n",
"nsites": 20,
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"formula_full": "Ag8 Hg4 O8",
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{
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{
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}