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{
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{
"id": "mp-752542",
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"structure_string": "Li2 Ti2 Mn3 O10\n1.0\n5.047175 0.000000 0.000000\n0.786162 5.105426 0.000000\n1.891646 1.667972 7.292444\nLi Ti Mn O\n2 2 3 10\ndirect\n0.511872 0.760180 0.407136 Li\n0.488128 0.239820 0.592864 Li\n0.013911 0.870264 0.681442 Ti\n0.986089 0.129736 0.318558 Ti\n0.500000 0.000000 0.000000 Mn\n0.987072 0.309838 0.892683 Mn\n0.012928 0.690162 0.107317 Mn\n0.220123 0.977146 0.860597 O\n0.794131 0.653450 0.937479 O\n0.770056 0.914089 0.521897 O\n0.261142 0.813315 0.215349 O\n0.203002 0.543063 0.669175 O\n0.796998 0.456937 0.330825 O\n0.738858 0.186685 0.784651 O\n0.229944 0.085911 0.478103 O\n0.205869 0.346550 0.062521 O\n0.779877 0.022854 0.139403 O\n",
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{
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"structure_string": "Mn1 Sb1 Pd2\n1.0\n0.000000 3.239517 3.239517\n3.239517 0.000000 3.239517\n3.239517 3.239517 0.000000\nMn Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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},
{
"id": "mp-555799",
"created_at": "2022-09-04T14:41:24.095879Z",
"structure_string": "V2 H20 S2 N2 O18\n1.0\n10.004877 0.000000 0.000000\n0.000000 6.269689 0.000000\n0.000000 2.137155 6.451336\nV H S N O\n2 20 2 2 18\ndirect\n0.999781 0.610689 0.614365 V\n0.499781 0.389311 0.385635 V\n0.763988 0.313084 0.255308 H\n0.217791 0.763431 0.308004 H\n0.350190 0.884471 0.931105 H\n0.148359 0.412503 0.258961 H\n0.717791 0.236569 0.691996 H\n0.221286 0.180647 0.228951 H\n0.648359 0.587497 0.741039 H\n0.858787 0.962006 0.299629 H\n0.850190 0.115529 0.068895 H\n0.162048 0.380925 0.022038 H\n0.721286 0.819353 0.771049 H\n0.358787 0.037994 0.700371 H\n0.052682 0.220192 0.196723 H\n0.266784 0.467271 0.667257 H\n0.263988 0.686916 0.744692 H\n0.552682 0.779808 0.803277 H\n0.766784 0.532729 0.332743 H\n0.085439 0.792939 0.180532 H\n0.585439 0.207061 0.819468 H\n0.662048 0.619075 0.977962 H\n0.501665 0.931278 0.269236 S\n0.001665 0.068722 0.730764 S\n0.145965 0.297393 0.177935 N\n0.645965 0.702607 0.822065 N\n0.367258 0.879256 0.790682 O\n0.367238 0.327223 0.547657 O\n0.543322 0.071585 0.404748 O\n0.435406 0.466925 0.152040 O\n0.037056 0.303830 0.594114 O\n0.627323 0.301675 0.689469 O\n0.867238 0.672777 0.452343 O\n0.043322 0.928415 0.595252 O\n0.855940 0.052320 0.768921 O\n0.537056 0.696170 0.405886 O\n0.708693 0.442519 0.268284 O\n0.078900 0.006597 0.922549 O\n0.127323 0.698325 0.310531 O\n0.935406 0.533075 0.847960 O\n0.578900 0.993403 0.077451 O\n0.208693 0.557481 0.731716 O\n0.867258 0.120744 0.209318 O\n0.355940 0.947680 0.231079 O\n",
"nsites": 44,
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],
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"formula_full": "V2 H20 S2 N2 O18",
"formula_reduced": "VH10SNO9",
"formula_anonymous": "ABCD9E10",
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},
{
"id": "mp-570777",
"created_at": "2022-09-04T14:41:24.101464Z",
"structure_string": "Sr10 Si10\n1.0\n-2.409463 6.483237 9.007551\n2.409463 -6.483237 9.007551\n2.409463 6.483237 -9.007551\nSr Si\n10 10\ndirect\n0.645961 0.811702 0.834258 Sr\n0.022556 0.188298 0.834258 Sr\n0.354039 0.188298 0.165742 Sr\n0.708650 0.000000 0.708650 Sr\n0.977444 0.811702 0.165742 Sr\n0.000000 0.000000 0.000000 Sr\n0.331047 0.831047 0.500000 Sr\n0.291350 0.000000 0.291350 Sr\n0.500000 0.500000 0.000000 Sr\n0.668953 0.168953 0.500000 Sr\n0.551026 0.371099 0.179926 Si\n0.223015 0.568073 0.654941 Si\n0.913132 0.568073 0.345059 Si\n0.141991 0.641991 0.500000 Si\n0.808827 0.628901 0.179926 Si\n0.086868 0.431927 0.654941 Si\n0.191173 0.371099 0.820074 Si\n0.448974 0.628901 0.820074 Si\n0.858009 0.358009 0.500000 Si\n0.776985 0.431927 0.345059 Si\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Si-Sr",
"density": 3.4136911034035418,
"density_atomic": 0.035534574143770446,
"volume": 562.832128480881,
"volume_molar": 16.94727150981135,
"formula_full": "Sr10 Si10",
"formula_reduced": "SrSi",
"formula_anonymous": "AB",
"energy": -78.77608736,
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"updated_at": "2021-11-28T01:35:16.462000Z",
"spacegroup": 71
},
{
"id": "mp-761763",
"created_at": "2022-09-04T14:41:24.112483Z",
"structure_string": "Li4 Fe2 Co6 O16\n1.0\n4.997367 2.897345 0.000000\n-4.997367 2.897345 0.000000\n0.000000 0.098334 9.415689\nLi Fe Co O\n4 2 6 16\ndirect\n0.661071 0.329733 0.105619 Li\n0.002000 0.000126 0.002078 Li\n0.000126 0.002000 0.502078 Li\n0.329733 0.661071 0.605619 Li\n0.675187 0.338976 0.511268 Fe\n0.338976 0.675187 0.011268 Fe\n0.830899 0.661598 0.785318 Co\n0.337697 0.168540 0.786879 Co\n0.831871 0.169079 0.787126 Co\n0.169079 0.831871 0.287126 Co\n0.661598 0.830899 0.285318 Co\n0.168540 0.337697 0.286879 Co\n0.850835 0.675841 0.397159 O\n0.505195 0.467163 0.663751 O\n0.659519 0.319269 0.893048 O\n0.008355 0.014544 0.690143 O\n0.014544 0.008355 0.190143 O\n0.321005 0.159089 0.391033 O\n0.963924 0.466605 0.665852 O\n0.520334 0.039013 0.671787 O\n0.173830 0.849000 0.895020 O\n0.849000 0.173830 0.395020 O\n0.466605 0.963924 0.165852 O\n0.039013 0.520334 0.171787 O\n0.319269 0.659519 0.393048 O\n0.675841 0.850835 0.897159 O\n0.467163 0.505195 0.163751 O\n0.159089 0.321005 0.891033 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"formula_full": "Li4 Fe2 Co6 O16",
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"spacegroup": 9
},
{
"id": "mp-1208340",
"created_at": "2022-09-04T14:41:24.114909Z",
"structure_string": "Tc4 N4 O8\n1.0\n-2.915574 2.915574 4.908401\n2.915574 -2.915574 4.908401\n2.915574 2.915574 -4.908401\nTc N O\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Tc\n0.875000 0.125000 0.750000 Tc\n0.875000 0.125000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.875000 0.625000 0.250000 N\n0.375000 0.625000 0.750000 N\n0.375000 0.625000 0.250000 N\n0.375000 0.125000 0.750000 N\n0.205392 0.402842 0.197450 O\n0.205392 0.007942 0.802550 O\n0.152842 0.455392 0.697450 O\n0.544608 0.847158 0.302550 O\n0.757942 0.455392 0.302550 O\n0.544608 0.242058 0.697450 O\n0.597158 0.794608 0.802550 O\n0.992058 0.794608 0.197450 O\n",
"nsites": 16,
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"density": 5.73112661958162,
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"formula_full": "Tc4 N4 O8",
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"updated_at": "2021-11-28T01:35:14.474000Z",
"spacegroup": 141
},
{
"id": "mp-1103459",
"created_at": "2022-09-04T14:41:24.118975Z",
"structure_string": "Np4 Re8\n1.0\n-2.553378 -4.495266 0.000000\n-2.553378 4.495266 0.000000\n0.000000 0.000000 -9.400734\nNp Re\n4 8\ndirect\n0.669020 0.330980 0.552647 Np\n0.330980 0.669020 0.447353 Np\n0.330980 0.669020 0.052647 Np\n0.669020 0.330980 0.947353 Np\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.169851 0.336986 0.750000 Re\n0.169067 0.830933 0.750000 Re\n0.663014 0.830149 0.750000 Re\n0.830149 0.663014 0.250000 Re\n0.830933 0.169067 0.250000 Re\n0.336986 0.169851 0.250000 Re\n",
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{
"id": "mp-706612",
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"structure_string": "B4 H20 N8 F16\n1.0\n2.683028 7.047160 0.000000\n-2.683028 7.047160 0.000000\n0.000000 4.802919 11.495608\nB H N F\n4 20 8 16\ndirect\n0.963584 0.819988 0.421874 B\n0.180012 0.036416 0.078126 B\n0.036416 0.180012 0.578126 B\n0.819988 0.963584 0.921874 B\n0.221411 0.611608 0.123901 H\n0.388392 0.778589 0.376099 H\n0.778589 0.388392 0.876099 H\n0.611608 0.221411 0.623901 H\n0.289471 0.375553 0.082872 H\n0.624447 0.710529 0.417128 H\n0.710529 0.624447 0.917128 H\n0.375553 0.289471 0.582872 H\n0.050542 0.520467 0.198192 H\n0.479533 0.949458 0.301808 H\n0.949458 0.479533 0.801808 H\n0.520467 0.050542 0.698192 H\n0.617785 0.175238 0.189886 H\n0.824762 0.382215 0.310114 H\n0.382215 0.824762 0.810114 H\n0.175238 0.617785 0.689886 H\n0.375841 0.327280 0.300117 H\n0.672720 0.624159 0.199883 H\n0.624159 0.672720 0.699883 H\n0.327280 0.375841 0.800117 H\n0.237788 0.453166 0.153920 N\n0.546834 0.762212 0.346080 N\n0.762212 0.546834 0.846080 N\n0.453166 0.237788 0.653920 N\n0.436355 0.239526 0.231713 N\n0.760474 0.563645 0.268287 N\n0.563645 0.760474 0.768287 N\n0.239526 0.436355 0.731713 N\n0.929009 0.777353 0.332455 F\n0.222647 0.070991 0.167545 F\n0.070991 0.222647 0.667545 F\n0.777353 0.929009 0.832455 F\n0.833837 0.788134 0.529619 F\n0.211866 0.166163 0.970381 F\n0.166163 0.211866 0.470381 F\n0.788134 0.833837 0.029619 F\n0.246657 0.625269 0.425778 F\n0.374731 0.753343 0.074222 F\n0.753343 0.374731 0.574222 F\n0.625269 0.246657 0.925778 F\n0.854619 0.081851 0.399187 F\n0.918149 0.145381 0.100813 F\n0.145381 0.918149 0.600813 F\n0.081851 0.854619 0.899187 F\n",
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{
"id": "mp-619510",
"created_at": "2022-09-04T14:41:24.234873Z",
"structure_string": "Cs2 Hg4 Br10\n1.0\n6.568694 0.000000 0.000000\n0.000000 8.630272 0.000000\n0.000000 3.456841 11.103733\nCs Hg Br\n2 4 10\ndirect\n0.250000 0.528866 0.745832 Cs\n0.750000 0.471134 0.254168 Cs\n0.750000 0.962235 0.859051 Hg\n0.750000 0.871632 0.443835 Hg\n0.250000 0.037765 0.140949 Hg\n0.250000 0.128368 0.556165 Hg\n0.250000 0.987222 0.788038 Br\n0.750000 0.012778 0.211962 Br\n0.250000 0.425586 0.432474 Br\n0.750000 0.241587 0.875311 Br\n0.750000 0.574414 0.567526 Br\n0.750000 0.662972 0.899299 Br\n0.250000 0.758413 0.124689 Br\n0.250000 0.901979 0.438040 Br\n0.250000 0.337028 0.100701 Br\n0.750000 0.098021 0.561960 Br\n",
"nsites": 16,
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"elements": [
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"density": 4.925722570563819,
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"formula_full": "Cs2 Hg4 Br10",
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{
"id": "mp-778500",
"created_at": "2022-09-04T14:41:24.127612Z",
"structure_string": "Li10 Ti2 Mn18 O40\n1.0\n4.217391 -4.092929 0.008134\n-4.233171 -0.006252 -4.324025\n12.674415 16.424637 -12.920486\nLi Ti Mn O\n10 2 18 40\ndirect\n0.988605 0.000788 0.997675 Li\n0.711541 0.353970 0.051686 Li\n0.505587 0.757843 0.251673 Li\n0.794940 0.394581 0.199740 Li\n0.608951 0.788455 0.400717 Li\n0.293426 0.135382 0.447543 Li\n0.100835 0.556461 0.650423 Li\n0.406229 0.212424 0.599741 Li\n0.186541 0.589900 0.797644 Li\n0.905262 0.960357 0.852248 Li\n0.255678 0.882159 0.126191 Ti\n0.755825 0.895951 0.621858 Ti\n0.350722 0.676297 0.025061 Mn\n0.250026 0.376631 0.124450 Mn\n0.058920 0.770819 0.326359 Mn\n0.751325 0.878148 0.124729 Mn\n0.145064 0.080644 0.225814 Mn\n0.057007 0.271993 0.325287 Mn\n0.553120 0.268449 0.325166 Mn\n0.348093 0.672286 0.524395 Mn\n0.848390 0.670141 0.523612 Mn\n0.951349 0.450952 0.424380 Mn\n0.644084 0.572358 0.723616 Mn\n0.144931 0.068994 0.724402 Mn\n0.445532 0.979689 0.924821 Mn\n0.850105 0.175362 0.523623 Mn\n0.447175 0.480719 0.924576 Mn\n0.641210 0.068606 0.724540 Mn\n0.546866 0.275225 0.824679 Mn\n0.947081 0.483064 0.924557 Mn\n0.095094 0.548428 0.078171 O\n0.546218 0.000908 0.079586 O\n0.347667 0.942662 0.282535 O\n0.552173 0.554957 0.081075 O\n0.456223 0.753493 0.169498 O\n0.044342 0.996038 0.079924 O\n0.221639 0.578677 0.374538 O\n0.406704 0.206384 0.172007 O\n0.956180 0.760354 0.172676 O\n0.888873 0.960909 0.278863 O\n0.331202 0.396877 0.276921 O\n0.126707 0.766713 0.473275 O\n0.121810 0.317497 0.475053 O\n0.039861 0.523121 0.565791 O\n0.246226 0.127719 0.367019 O\n0.944944 0.201145 0.165756 O\n0.773864 0.588676 0.373988 O\n0.863642 0.414796 0.283743 O\n0.659757 0.825620 0.484070 O\n0.027114 0.037989 0.574923 O\n0.783740 0.150909 0.375499 O\n0.344193 0.939513 0.767207 O\n0.572401 0.573513 0.576100 O\n0.678504 0.311507 0.474343 O\n0.487614 0.752555 0.679168 O\n0.847905 0.944717 0.768172 O\n0.937078 0.754794 0.678120 O\n0.244746 0.657757 0.880503 O\n0.580893 0.031676 0.576052 O\n0.441067 0.197055 0.680905 O\n0.350302 0.388524 0.769494 O\n0.150363 0.802602 0.969232 O\n0.800487 0.390059 0.768848 O\n0.602748 0.812846 0.970517 O\n0.150183 0.355471 0.967537 O\n0.290511 0.147860 0.878547 O\n0.937747 0.193639 0.678700 O\n0.744321 0.609322 0.881835 O\n0.741022 0.160264 0.878381 O\n0.648309 0.302722 0.968244 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.9854683054255116,
"density_atomic": 0.0936493352916916,
"volume": 747.4692669410786,
"volume_molar": 6.430521627561699,
"formula_full": "Li10 Ti2 Mn18 O40",
"formula_reduced": "Li5TiMn9O20",
"formula_anonymous": "AB5C9D20",
"energy": -550.9546238,
"energy_per_atom": -7.8707803400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.4506238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0005149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.303000Z",
"spacegroup": 1
},
{
"id": "mp-1080176",
"created_at": "2022-09-04T14:41:24.129051Z",
"structure_string": "Gd2 B4 C4\n1.0\n5.353087 0.000000 0.000000\n0.000000 5.353087 0.000000\n0.000000 0.000000 3.655407\nGd B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Gd\n0.863178 0.363178 0.500000 B\n0.136822 0.636822 0.500000 B\n0.363178 0.136822 0.500000 B\n0.636822 0.863178 0.500000 B\n0.661601 0.161601 0.500000 C\n0.338399 0.838399 0.500000 C\n0.161601 0.338399 0.500000 C\n0.838399 0.661601 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"B",
"C"
],
"chemical_system": "B-C-Gd",
"density": 6.432838827420407,
"density_atomic": 0.09546752363188395,
"volume": 104.74766307502954,
"volume_molar": 6.308051713188823,
"formula_full": "Gd2 B4 C4",
"formula_reduced": "Gd(BC)2",
"formula_anonymous": "AB2C2",
"energy": -96.19938078,
"energy_per_atom": -9.619938078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -96.19938078,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9432185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.051000Z",
"spacegroup": 127
},
{
"id": "mp-9473",
"created_at": "2022-09-04T14:41:24.130682Z",
"structure_string": "Ba1 Ni2 P2\n1.0\n-1.973649 1.973649 5.951261\n1.973649 -1.973649 5.951261\n1.973649 1.973649 -5.951261\nBa Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.658829 0.658829 0.000000 P\n0.341171 0.341171 0.000000 P\n",
"nsites": 5,
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"elements": [
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"P"
],
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"density": 5.670682010106403,
"density_atomic": 0.05392140228950392,
"volume": 92.72755877443632,
"volume_molar": 11.168368225416573,
"formula_full": "Ba1 Ni2 P2",
"formula_reduced": "Ba(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -28.17358026,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:14.512000Z",
"spacegroup": 139
}
]
}