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{
"id": "mp-1209597",
"created_at": "2022-09-04T14:48:21.472369Z",
"structure_string": "Rb4 Li2 Mn6 F24\n1.0\n7.026793 0.000000 0.000000\n-0.059499 7.594085 0.000000\n-0.408980 -0.124499 10.388542\nRb Li Mn F\n4 2 6 24\ndirect\n0.015213 0.253988 0.871222 Rb\n0.984787 0.746012 0.128778 Rb\n0.494503 0.252154 0.612734 Rb\n0.505497 0.747846 0.387266 Rb\n0.711207 0.239885 0.260511 Li\n0.288793 0.760115 0.739489 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.201363 0.251947 0.224577 Mn\n0.798637 0.748053 0.775423 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.769047 0.055349 0.416977 F\n0.230953 0.944651 0.583023 F\n0.128437 0.036901 0.346103 F\n0.871563 0.963099 0.653897 F\n0.158863 0.448182 0.334389 F\n0.841137 0.551818 0.665611 F\n0.947588 0.260012 0.166540 F\n0.052412 0.739988 0.833460 F\n0.265354 0.440378 0.078592 F\n0.734646 0.559622 0.921408 F\n0.592817 0.234931 0.006128 F\n0.407183 0.765069 0.993872 F\n0.618782 0.536303 0.160148 F\n0.381218 0.463697 0.839852 F\n0.365590 0.041069 0.846025 F\n0.634410 0.958931 0.153975 F\n0.245241 0.072199 0.099851 F\n0.754759 0.927801 0.900149 F\n0.225737 0.576003 0.582692 F\n0.774263 0.423997 0.417308 F\n0.445375 0.237619 0.295726 F\n0.554625 0.762381 0.704274 F\n0.048879 0.269060 0.563915 F\n0.951121 0.730940 0.436085 F\n",
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{
"id": "mp-1209012",
"created_at": "2022-09-04T14:48:18.678759Z",
"structure_string": "Sm4 W4 O20\n1.0\n13.032751 0.000000 0.000000\n0.000000 5.363676 0.000000\n0.000000 3.210596 6.378795\nSm W O\n4 4 20\ndirect\n0.557350 0.635433 0.216996 Sm\n0.442650 0.364567 0.783004 Sm\n0.057350 0.364567 0.283004 Sm\n0.942650 0.635433 0.716996 Sm\n0.860778 0.886064 0.154709 W\n0.139222 0.113936 0.845291 W\n0.360778 0.113936 0.345291 W\n0.639222 0.886064 0.654709 W\n0.909147 0.532553 0.426176 O\n0.090853 0.467447 0.573824 O\n0.409147 0.467447 0.073824 O\n0.590853 0.532553 0.926176 O\n0.429732 0.996531 0.159674 O\n0.570268 0.003469 0.840326 O\n0.929732 0.003469 0.340326 O\n0.070268 0.996531 0.659674 O\n0.933152 0.703500 0.027298 O\n0.066848 0.296500 0.972702 O\n0.433152 0.296500 0.472702 O\n0.566848 0.703500 0.527298 O\n0.727176 0.794031 0.205984 O\n0.272824 0.205969 0.794016 O\n0.227176 0.205969 0.294016 O\n0.772824 0.794031 0.705984 O\n0.146648 0.770776 0.068567 O\n0.853352 0.229224 0.931433 O\n0.646648 0.229224 0.431433 O\n0.353352 0.770776 0.568567 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.169909004612114,
"density_atomic": 0.06279437649356268,
"volume": 445.89980128030095,
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"formula_full": "Sm4 W4 O20",
"formula_reduced": "SmWO5",
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"energy": -242.34980679000003,
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"spacegroup": 14
},
{
"id": "mp-1202772",
"created_at": "2022-09-04T14:48:21.473135Z",
"structure_string": "K4 Ru8 C16 Cl8 O32\n1.0\n11.920089 0.000000 0.000000\n0.000000 11.920089 0.000000\n0.000000 0.000000 9.979030\nK Ru C Cl O\n4 8 16 8 32\ndirect\n0.000000 0.500000 0.036240 K\n0.000000 0.500000 0.536240 K\n0.500000 0.000000 0.463760 K\n0.500000 0.000000 0.963760 K\n0.227411 0.652314 0.265140 Ru\n0.772589 0.347686 0.265140 Ru\n0.847686 0.727411 0.765140 Ru\n0.152314 0.272589 0.765140 Ru\n0.272589 0.847686 0.234860 Ru\n0.727411 0.152314 0.234860 Ru\n0.652314 0.772589 0.734860 Ru\n0.347686 0.227411 0.734860 Ru\n0.181317 0.793847 0.494004 C\n0.818683 0.206153 0.494004 C\n0.706153 0.681317 0.994004 C\n0.293847 0.318683 0.994004 C\n0.318683 0.706153 0.005996 C\n0.681317 0.293847 0.005996 C\n0.793847 0.818683 0.505996 C\n0.206153 0.181317 0.505996 C\n0.450463 0.711287 0.346142 C\n0.549537 0.288713 0.346142 C\n0.788713 0.950463 0.846142 C\n0.211287 0.049537 0.846142 C\n0.049537 0.788713 0.153858 C\n0.950463 0.211287 0.153858 C\n0.711287 0.549537 0.653858 C\n0.288713 0.450463 0.653858 C\n0.180005 0.451990 0.304457 Cl\n0.819995 0.548010 0.304457 Cl\n0.048010 0.680005 0.804457 Cl\n0.951990 0.319995 0.804457 Cl\n0.319995 0.048010 0.195543 Cl\n0.680005 0.951990 0.195543 Cl\n0.451990 0.819995 0.695543 Cl\n0.548010 0.180005 0.695543 Cl\n0.393424 0.625820 0.342375 O\n0.606576 0.374180 0.342375 O\n0.874180 0.893424 0.842375 O\n0.125820 0.106576 0.842375 O\n0.106576 0.874180 0.157625 O\n0.893424 0.125820 0.157625 O\n0.625820 0.606576 0.657625 O\n0.374180 0.393424 0.657625 O\n0.436514 0.810394 0.314031 O\n0.563486 0.189606 0.314031 O\n0.689606 0.936514 0.814031 O\n0.310394 0.063486 0.814031 O\n0.063486 0.689606 0.185969 O\n0.936514 0.310394 0.185969 O\n0.810394 0.563486 0.685969 O\n0.189606 0.436514 0.685969 O\n0.170582 0.694007 0.464626 O\n0.829418 0.305993 0.464626 O\n0.805993 0.670582 0.964626 O\n0.194007 0.329418 0.964626 O\n0.329418 0.805993 0.035374 O\n0.670582 0.194007 0.035374 O\n0.694007 0.829418 0.535374 O\n0.305993 0.170582 0.535374 O\n0.284686 0.621545 0.063563 O\n0.715314 0.378455 0.063563 O\n0.878455 0.784686 0.563563 O\n0.121545 0.215314 0.563563 O\n0.215314 0.878455 0.436437 O\n0.784686 0.121545 0.436437 O\n0.621545 0.715314 0.936437 O\n0.378455 0.284686 0.936437 O\n",
"nsites": 68,
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"elements": [
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"O"
],
"chemical_system": "C-Cl-K-O-Ru",
"density": 2.286882197377737,
"density_atomic": 0.04795805797985794,
"volume": 1417.9056213777367,
"volume_molar": 12.557098876958815,
"formula_full": "K4 Ru8 C16 Cl8 O32",
"formula_reduced": "KRu2C4(ClO4)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -469.45097149,
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"updated_at": "2021-11-28T01:38:55.173000Z",
"spacegroup": 86
},
{
"id": "mp-505345",
"created_at": "2022-09-04T14:48:22.759698Z",
"structure_string": "Sr1 V2 P4 O14\n1.0\n4.890424 0.000000 0.000000\n-1.983475 -6.913478 0.000000\n-0.401986 0.038781 -8.057135\nSr V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.982442 0.387523 0.248690 P\n0.017558 0.612477 0.751310 P\n0.383837 0.777102 0.292864 P\n0.616163 0.222898 0.707136 P\n0.079967 0.788753 0.642024 O\n0.920033 0.211247 0.357976 O\n0.283819 0.549743 0.797585 O\n0.716181 0.450257 0.202415 O\n0.131782 0.346223 0.092558 O\n0.868218 0.653777 0.907442 O\n0.206723 0.561203 0.346819 O\n0.516537 0.234459 0.886006 O\n0.483463 0.765541 0.113994 O\n0.821134 0.093512 0.710697 O\n0.178866 0.906488 0.289303 O\n0.379243 0.168202 0.574239 O\n0.620757 0.831798 0.425761 O\n0.793277 0.438797 0.653181 O\n",
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"elements": [
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],
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"density": 3.275779448192798,
"density_atomic": 0.07708955789069064,
"volume": 272.4104350134815,
"volume_molar": 7.811876114971515,
"formula_full": "Sr1 V2 P4 O14",
"formula_reduced": "SrV2(P2O7)2",
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"updated_at": "2021-11-28T01:38:57.933000Z",
"spacegroup": 2
},
{
"id": "mp-722193",
"created_at": "2022-09-04T14:48:21.550076Z",
"structure_string": "N2 Cl2 O4\n1.0\n6.546496 0.000000 0.000000\n0.000000 6.546496 0.000000\n0.000000 0.000000 3.985541\nN Cl O\n2 2 4\ndirect\n0.500000 0.500000 0.994428 N\n0.000000 0.000000 0.994428 N\n0.000000 0.500000 0.286873 Cl\n0.500000 0.000000 0.286873 Cl\n0.363199 0.136801 0.484350 O\n0.636801 0.863199 0.484350 O\n0.863199 0.363199 0.484350 O\n0.136801 0.636801 0.484350 O\n",
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"elements": [
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],
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"volume": 170.8067757898378,
"volume_molar": 12.857780582102043,
"formula_full": "N2 Cl2 O4",
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{
"id": "mp-859087",
"created_at": "2022-09-04T14:48:21.442923Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 -0.000002 4.823708\n10.303072 0.000003 0.000001\n0.000002 6.480523 -0.000003\nLi Mn P O\n4 4 4 16\ndirect\n0.500367 0.216120 0.750000 Li\n0.000367 0.283880 0.250000 Li\n0.999633 0.716120 0.750000 Li\n0.499633 0.783880 0.250000 Li\n0.999999 0.999999 0.499998 Mn\n0.500001 0.500000 0.000002 Mn\n0.999999 0.000000 0.000001 Mn\n0.500000 0.500000 0.500000 Mn\n0.422268 0.098078 0.249999 P\n0.922268 0.401923 0.749999 P\n0.077732 0.598077 0.250001 P\n0.577732 0.901923 0.750001 P\n0.707860 0.044412 0.750004 O\n0.207859 0.455588 0.250005 O\n0.792141 0.544412 0.749995 O\n0.292140 0.955588 0.249996 O\n0.745071 0.091215 0.249994 O\n0.245071 0.408786 0.749993 O\n0.754929 0.591215 0.250007 O\n0.254929 0.908785 0.750006 O\n0.303012 0.163211 0.053398 O\n0.303017 0.163214 0.446600 O\n0.803012 0.336790 0.553397 O\n0.803018 0.336787 0.946601 O\n0.196983 0.663214 0.053399 O\n0.196987 0.663211 0.446602 O\n0.696982 0.836786 0.553399 O\n0.696988 0.836789 0.946602 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"spacegroup": 62
},
{
"id": "mp-1097614",
"created_at": "2022-09-04T14:48:23.108207Z",
"structure_string": "Ti2 Mn1 Mo1\n1.0\n-4.851836 5.401343 7.872859\n4.851836 -5.401343 7.872859\n4.851836 5.401343 -7.872859\nTi Mn Mo\n2 1 1\ndirect\n0.000000 0.270230 0.270230 Ti\n0.000000 0.729770 0.729770 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"volume": 825.2781262259814,
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"formula_full": "Ti2 Mn1 Mo1",
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"updated_at": "2021-11-28T01:39:29.339000Z",
"spacegroup": 71
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{
"id": "mp-774783",
"created_at": "2022-09-04T14:48:22.802775Z",
"structure_string": "Na4 Ni2 P2 C2 O14\n1.0\n6.811013 0.000000 0.000000\n0.000000 5.103164 0.000000\n0.000000 0.254126 8.716477\nNa Ni P C O\n4 2 2 2 14\ndirect\n0.014003 0.247143 0.256653 Na\n0.485997 0.247143 0.256653 Na\n0.514003 0.752857 0.743347 Na\n0.985997 0.752857 0.743347 Na\n0.750000 0.780486 0.348243 Ni\n0.250000 0.219514 0.651757 Ni\n0.250000 0.720996 0.417975 P\n0.750000 0.279004 0.582025 P\n0.750000 0.714707 0.073714 C\n0.250000 0.285293 0.926286 C\n0.250000 0.315569 0.067673 O\n0.750000 0.942210 0.136768 O\n0.750000 0.521789 0.175246 O\n0.065459 0.787123 0.323863 O\n0.434541 0.787123 0.323863 O\n0.750000 0.138984 0.426186 O\n0.250000 0.417857 0.458068 O\n0.750000 0.582143 0.541932 O\n0.250000 0.861016 0.573814 O\n0.565459 0.212877 0.676137 O\n0.934541 0.212877 0.676137 O\n0.250000 0.478211 0.824754 O\n0.250000 0.057790 0.863232 O\n0.750000 0.684431 0.932327 O\n",
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{
"id": "mp-1046808",
"created_at": "2022-09-04T14:48:21.453418Z",
"structure_string": "Sr4 Y2 Al2 Ni4 O14\n1.0\n-2.761441 2.825108 10.979922\n2.761441 -2.825108 10.979922\n2.761441 2.825108 -10.979922\nSr Y Al Ni O\n4 2 2 4 14\ndirect\n0.830574 0.832875 0.964313 Sr\n0.169426 0.133739 0.002301 Sr\n0.631438 0.633739 0.964313 Sr\n0.368562 0.332875 0.002301 Sr\n0.500000 0.482809 0.982809 Y\n0.000000 0.982809 0.982809 Y\n0.170589 0.761243 0.431832 Al\n0.829411 0.261243 0.590655 Al\n0.916616 0.395779 0.480987 Ni\n0.083384 0.564371 0.479164 Ni\n0.585207 0.064371 0.480987 Ni\n0.414793 0.895779 0.479164 Ni\n0.906819 0.577982 0.984801 O\n0.093181 0.077982 0.671163 O\n0.695874 0.675004 0.498653 O\n0.304126 0.802779 0.979130 O\n0.323650 0.302779 0.498653 O\n0.676350 0.175004 0.979130 O\n0.173391 0.152692 0.463360 O\n0.826609 0.289969 0.979302 O\n0.810668 0.789969 0.463360 O\n0.189332 0.652692 0.979302 O\n0.374935 0.776828 0.508863 O\n0.625065 0.133929 0.401893 O\n0.232035 0.633929 0.508863 O\n0.767965 0.276828 0.401893 O\n",
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