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{
"id": "mp-1187991",
"created_at": "2022-09-04T14:48:29.872804Z",
"structure_string": "Yb6 P2\n1.0\n6.621897 0.008710 -0.002964\n-3.303406 5.741928 0.001827\n-0.002356 0.000338 5.212722\nYb P\n6 2\ndirect\n0.175372 0.351001 0.250021 Yb\n0.649129 0.824751 0.250073 Yb\n0.175425 0.824662 0.249937 Yb\n0.824482 0.648664 0.749966 Yb\n0.351281 0.175477 0.749925 Yb\n0.824437 0.175527 0.750085 Yb\n0.333261 0.666701 0.749897 P\n0.666617 0.333220 0.250093 P\n",
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"elements": [
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"density": 9.21048832484534,
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"formula_full": "Yb6 P2",
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},
{
"id": "mp-1210263",
"created_at": "2022-09-04T14:48:29.872237Z",
"structure_string": "Np8 Mo16 O64\n1.0\n9.693930 0.000000 0.000000\n0.000000 10.309950 0.000000\n0.000000 0.000000 14.477927\nNp Mo O\n8 16 64\ndirect\n0.277144 0.966175 0.610391 Np\n0.722856 0.033825 0.389609 Np\n0.222856 0.466175 0.389609 Np\n0.722856 0.533825 0.110391 Np\n0.777144 0.533825 0.610391 Np\n0.277144 0.466175 0.889609 Np\n0.777144 0.033825 0.889609 Np\n0.222856 0.966175 0.110391 Np\n0.001271 0.724160 0.940577 Mo\n0.998729 0.275840 0.059423 Mo\n0.498729 0.224160 0.059423 Mo\n0.998729 0.775840 0.440577 Mo\n0.501271 0.775840 0.940577 Mo\n0.001271 0.224160 0.559423 Mo\n0.501271 0.275840 0.559423 Mo\n0.498729 0.724160 0.440577 Mo\n0.181369 0.604918 0.651785 Mo\n0.818631 0.395082 0.348215 Mo\n0.318631 0.104918 0.348215 Mo\n0.818631 0.895082 0.151785 Mo\n0.681369 0.895082 0.651785 Mo\n0.181369 0.104918 0.848215 Mo\n0.681369 0.395082 0.848215 Mo\n0.318631 0.604918 0.151785 Mo\n0.387567 0.673165 0.875315 O\n0.612433 0.326835 0.124685 O\n0.112433 0.173165 0.124685 O\n0.612433 0.826835 0.375315 O\n0.887567 0.826835 0.875315 O\n0.387567 0.173165 0.624685 O\n0.887567 0.326835 0.624685 O\n0.112433 0.673165 0.375315 O\n0.237621 0.570652 0.536767 O\n0.762379 0.429348 0.463233 O\n0.262379 0.070652 0.463233 O\n0.762379 0.929348 0.036767 O\n0.737621 0.929348 0.536767 O\n0.237621 0.070652 0.963233 O\n0.737621 0.429348 0.963233 O\n0.262379 0.570652 0.036767 O\n0.119472 0.831385 0.997310 O\n0.880528 0.168615 0.002690 O\n0.380528 0.331385 0.002690 O\n0.880528 0.668615 0.497310 O\n0.619472 0.668615 0.997310 O\n0.119472 0.331385 0.502690 O\n0.619472 0.168615 0.502690 O\n0.380528 0.831385 0.497310 O\n0.229583 0.769232 0.677543 O\n0.770417 0.230768 0.322457 O\n0.270417 0.269232 0.322457 O\n0.770417 0.730768 0.177543 O\n0.729583 0.730768 0.677543 O\n0.229583 0.269232 0.822457 O\n0.729583 0.230768 0.822457 O\n0.270417 0.769232 0.177543 O\n0.094360 0.608187 0.868716 O\n0.905640 0.391813 0.131284 O\n0.405640 0.108187 0.131284 O\n0.905640 0.891813 0.368716 O\n0.594360 0.891813 0.868716 O\n0.094360 0.108187 0.631284 O\n0.594360 0.391813 0.631284 O\n0.405640 0.608187 0.368716 O\n0.264642 0.997562 0.768038 O\n0.735358 0.002438 0.231962 O\n0.235358 0.497562 0.231962 O\n0.735358 0.502438 0.268038 O\n0.764642 0.502438 0.768038 O\n0.264642 0.497562 0.731962 O\n0.764642 0.002438 0.731962 O\n0.235358 0.997562 0.268038 O\n0.093580 0.862273 0.526780 O\n0.906420 0.137727 0.473220 O\n0.406420 0.362273 0.473220 O\n0.906420 0.637727 0.026780 O\n0.593580 0.637727 0.526780 O\n0.093580 0.362273 0.973220 O\n0.593580 0.137727 0.973220 O\n0.406420 0.862273 0.026780 O\n0.998077 0.582027 0.655918 O\n0.001923 0.417973 0.344082 O\n0.501923 0.082027 0.344082 O\n0.001923 0.917973 0.155918 O\n0.498077 0.917973 0.655918 O\n0.998077 0.082027 0.844082 O\n0.498077 0.417973 0.844082 O\n0.501923 0.582027 0.155918 O\n",
"nsites": 88,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-Np-O",
"density": 5.112509651044943,
"density_atomic": 0.06081627991819349,
"volume": 1446.9809748043199,
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"formula_full": "Np8 Mo16 O64",
"formula_reduced": "Np(MoO4)2",
"formula_anonymous": "AB2C8",
"energy": -802.9532188000001,
"energy_per_atom": -9.124468395454546,
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"updated_at": "2021-11-28T01:39:50.879000Z",
"spacegroup": 61
},
{
"id": "mp-1223744",
"created_at": "2022-09-04T14:48:29.868533Z",
"structure_string": "K2 Mg5 Cu3 As6 O24\n1.0\n-0.010003 0.007772 -6.906644\n-5.641559 -6.429932 2.472979\n-5.673360 6.452328 2.458503\nK Mg Cu As O\n2 5 3 6 24\ndirect\n0.250044 0.985935 0.014868 K\n0.751452 0.017758 0.984571 K\n0.249339 0.257004 0.744076 Mg\n0.749657 0.741927 0.257581 Mg\n0.367907 0.939455 0.622964 Mg\n0.865723 0.620669 0.938529 Mg\n0.632977 0.062195 0.377820 Mg\n0.249838 0.503474 0.498276 Cu\n0.749213 0.497219 0.502187 Cu\n0.145106 0.384230 0.068811 Cu\n0.372429 0.645887 0.878575 As\n0.129631 0.124132 0.351928 As\n0.627980 0.352155 0.122052 As\n0.870704 0.877684 0.647996 As\n0.750624 0.284677 0.715865 As\n0.249115 0.715761 0.283514 As\n0.382905 0.327560 0.988257 O\n0.117671 0.008661 0.669876 O\n0.617810 0.670939 0.009534 O\n0.883387 0.991776 0.328879 O\n0.236269 0.514192 0.277405 O\n0.261144 0.723256 0.482226 O\n0.761077 0.483775 0.724187 O\n0.738715 0.275836 0.516812 O\n0.186553 0.277182 0.500307 O\n0.314041 0.498974 0.724483 O\n0.814252 0.724463 0.499300 O\n0.685542 0.500557 0.276138 O\n0.816480 0.407378 0.027124 O\n0.678345 0.970046 0.593284 O\n0.178584 0.590001 0.973644 O\n0.319347 0.029165 0.404827 O\n0.976036 0.248414 0.824033 O\n0.522277 0.172626 0.748325 O\n0.023460 0.749431 0.172817 O\n0.476636 0.826427 0.250361 O\n0.624675 0.175423 0.186524 O\n0.874922 0.813878 0.824311 O\n0.372417 0.822297 0.814953 O\n0.125714 0.187581 0.172780 O\n",
"nsites": 40,
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"elements": [
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"Cu",
"As",
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],
"chemical_system": "As-Cu-K-Mg-O",
"density": 4.0349173626904,
"density_atomic": 0.07941609818745095,
"volume": 503.6762182093789,
"volume_molar": 7.583022708803386,
"formula_full": "K2 Mg5 Cu3 As6 O24",
"formula_reduced": "K2Mg5Cu3(AsO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -251.90628784,
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"updated_at": "2021-11-28T01:39:53.508000Z",
"spacegroup": 1
},
{
"id": "mp-7907",
"created_at": "2022-09-04T14:48:29.865732Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n-2.815973 2.815973 5.496584\n2.815973 -2.815973 5.496584\n2.815973 2.815973 -5.496584\nAl Zn Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n0.619322 0.130726 0.014147 Se\n0.394825 0.380678 0.511404 Se\n0.869274 0.883421 0.488596 Se\n0.116579 0.605175 0.985853 Se\n",
"nsites": 7,
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"elements": [
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"Zn",
"Se"
],
"chemical_system": "Al-Se-Zn",
"density": 4.145149538549378,
"density_atomic": 0.040150245629980374,
"volume": 174.34513513344655,
"volume_molar": 14.999013494211948,
"formula_full": "Al2 Zn1 Se4",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -30.43995883,
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"updated_at": "2021-11-28T01:39:44.877000Z",
"spacegroup": 82
},
{
"id": "mp-684003",
"created_at": "2022-09-04T14:48:29.863940Z",
"structure_string": "Ti18 Fe4 B16 Ru36\n1.0\n17.595783 0.000000 0.000000\n0.000000 17.595783 0.000000\n0.000000 0.000000 2.996992\nTi Fe B Ru\n18 4 16 36\ndirect\n0.188018 0.964236 0.500000 Ti\n0.964236 0.811982 0.500000 Ti\n0.804098 0.304098 0.500000 Ti\n0.304098 0.195902 0.500000 Ti\n0.311982 0.464236 0.500000 Ti\n0.035764 0.188018 0.500000 Ti\n0.195902 0.695902 0.500000 Ti\n0.695902 0.804098 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.688018 0.535764 0.500000 Ti\n0.828411 0.671589 0.500000 Ti\n0.328411 0.828411 0.500000 Ti\n0.671589 0.171589 0.500000 Ti\n0.464236 0.688018 0.500000 Ti\n0.811982 0.035764 0.500000 Ti\n0.535764 0.311982 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.171589 0.328411 0.500000 Ti\n0.951884 0.548116 0.500000 Fe\n0.548116 0.048116 0.500000 Fe\n0.048116 0.451884 0.500000 Fe\n0.451884 0.951884 0.500000 Fe\n0.335315 0.037169 0.500000 B\n0.835315 0.462831 0.500000 B\n0.621033 0.669517 0.500000 B\n0.664685 0.962831 0.500000 B\n0.669517 0.378967 0.500000 B\n0.830483 0.878967 0.500000 B\n0.962831 0.335315 0.500000 B\n0.878967 0.169517 0.500000 B\n0.121033 0.830483 0.500000 B\n0.378967 0.330483 0.500000 B\n0.537169 0.835315 0.500000 B\n0.169517 0.121033 0.500000 B\n0.462831 0.164685 0.500000 B\n0.330483 0.621033 0.500000 B\n0.164685 0.537169 0.500000 B\n0.037169 0.664685 0.500000 B\n0.329872 0.948423 0.000000 Ru\n0.831257 0.789287 0.000000 Ru\n0.430769 0.402070 0.000000 Ru\n0.069231 0.902070 0.000000 Ru\n0.170128 0.448423 0.000000 Ru\n0.670128 0.051577 0.000000 Ru\n0.789287 0.168743 0.000000 Ru\n0.448423 0.829872 0.000000 Ru\n0.580502 0.754210 0.000000 Ru\n0.254210 0.080502 0.000000 Ru\n0.930769 0.097930 0.000000 Ru\n0.902070 0.930769 0.000000 Ru\n0.331257 0.710713 0.000000 Ru\n0.948423 0.670128 0.000000 Ru\n0.417328 0.082672 0.000000 Ru\n0.097930 0.069231 0.000000 Ru\n0.829872 0.551577 0.000000 Ru\n0.551577 0.170128 0.000000 Ru\n0.745790 0.919498 0.000000 Ru\n0.082672 0.582672 0.000000 Ru\n0.080502 0.745790 0.000000 Ru\n0.917328 0.417328 0.000000 Ru\n0.419498 0.245790 0.000000 Ru\n0.754210 0.419498 0.000000 Ru\n0.919498 0.254210 0.000000 Ru\n0.210713 0.831257 0.000000 Ru\n0.289287 0.331257 0.000000 Ru\n0.168743 0.210713 0.000000 Ru\n0.402070 0.569231 0.000000 Ru\n0.710713 0.668743 0.000000 Ru\n0.597930 0.430769 0.000000 Ru\n0.569231 0.597930 0.000000 Ru\n0.245790 0.580502 0.000000 Ru\n0.668743 0.289287 0.000000 Ru\n0.582672 0.917328 0.000000 Ru\n0.051577 0.329872 0.000000 Ru\n",
"nsites": 74,
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"elements": [
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"B",
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],
"chemical_system": "B-Fe-Ru-Ti",
"density": 8.762549439450467,
"density_atomic": 0.07974967856046171,
"volume": 927.9034265184828,
"volume_molar": 7.551304116460297,
"formula_full": "Ti18 Fe4 B16 Ru36",
"formula_reduced": "Ti9Fe2(B4Ru9)2",
"formula_anonymous": "A2B8C9D18",
"energy": -657.17953893,
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"updated_at": "2021-11-28T01:39:47.264000Z",
"spacegroup": 127
},
{
"id": "mp-1233136",
"created_at": "2022-09-04T14:48:29.863516Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.730403 -0.036564 -0.051853\n4.364710 -7.603456 -0.002123\n4.386316 -2.536294 -7.156354\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.132818 0.621607 0.624131 Mg\n0.767813 0.744678 0.743356 Fe\n0.412904 0.862039 0.863057 Fe\n0.953551 0.349333 0.348270 Fe\n0.016723 0.997565 0.992018 Co\n0.530564 0.490501 0.489008 Co\n0.572272 0.142214 0.142807 Sb\n0.260151 0.250343 0.543392 P\n0.260455 0.945501 0.251030 P\n0.261579 0.542479 0.946391 P\n0.757834 0.446766 0.048796 P\n0.758973 0.049158 0.745988 P\n0.759019 0.746586 0.445606 P\n0.086773 0.086576 0.330937 O\n0.086558 0.495814 0.086449 O\n0.087170 0.329814 0.496097 O\n0.233562 0.086862 0.738727 O\n0.443611 0.159332 0.394644 O\n0.311807 0.388666 0.552861 O\n0.236303 0.939891 0.087106 O\n0.311239 0.746430 0.389633 O\n0.587354 0.611115 0.991359 O\n0.314283 0.551134 0.746444 O\n0.773785 0.252211 0.056434 O\n0.587558 0.991752 0.809885 O\n0.443630 0.002129 0.160705 O\n0.236402 0.736318 0.941113 O\n0.734740 0.424049 0.241919 O\n0.442471 0.393170 0.004565 O\n0.737966 0.241264 0.598030 O\n0.773812 0.058064 0.916958 O\n0.736553 0.598969 0.423074 O\n0.587450 0.810639 0.610888 O\n0.775164 0.917695 0.250457 O\n0.933626 0.696590 0.487347 O\n0.933320 0.489064 0.881753 O\n0.933647 0.881808 0.696890 O\n",
"nsites": 37,
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"elements": [
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],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.5174029000108287,
"density_atomic": 0.07827316344600799,
"volume": 472.7035215016219,
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.56940165,
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"spacegroup": 146
},
{
"id": "mp-1235116",
"created_at": "2022-09-04T14:48:29.862465Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.840091 0.000850 -0.141222\n0.000784 5.962943 -0.039225\n-0.167091 -0.056521 8.344451\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.942535 0.430080 0.790274 Sr\n0.513088 0.952718 0.742961 Sr\n0.482141 0.043298 0.243319 Sr\n0.001353 0.547974 0.233894 Sr\n0.151671 0.583952 0.560344 Li\n0.476774 0.499810 0.996792 Tb\n0.008847 0.019427 0.494895 Tb\n0.986009 0.994765 0.000887 Ru\n0.529508 0.499964 0.492285 Ru\n0.709249 0.198419 0.962946 O\n0.825727 0.677343 0.540487 O\n0.252008 0.790933 0.041752 O\n0.232730 0.316902 0.449184 O\n0.780882 0.726105 0.962426 O\n0.700740 0.222168 0.545676 O\n0.183146 0.271443 0.041261 O\n0.325796 0.791986 0.458267 O\n0.418390 0.526005 0.723305 O\n0.062909 0.015418 0.770184 O\n0.581836 0.481475 0.263602 O\n0.917994 0.982731 0.232135 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.114243882147329,
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"formula_full": "Sr4 Li1 Tb2 Ru2 O12",
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