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{
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{
"id": "mp-759676",
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{
"id": "mp-972808",
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"structure_string": "Si4 O8\n1.0\n8.263900 0.000000 0.000000\n0.000000 5.022368 0.000000\n0.000000 2.422847 4.486115\nSi O\n4 8\ndirect\n0.938075 0.586394 0.647314 Si\n0.563452 0.741765 0.694069 Si\n0.438075 0.413606 0.352686 Si\n0.063452 0.258235 0.305931 Si\n0.946734 0.441245 0.422596 O\n0.750742 0.653747 0.684477 O\n0.543539 0.104046 0.484699 O\n0.512558 0.656587 0.032568 O\n0.446734 0.558755 0.577404 O\n0.250742 0.346253 0.315523 O\n0.043539 0.895954 0.515301 O\n0.012558 0.343413 0.967432 O\n",
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},
{
"id": "mp-1045939",
"created_at": "2022-09-04T14:44:59.636674Z",
"structure_string": "Ta4 Zn4 Sn2 O16\n1.0\n3.001927 10.499922 0.000000\n-3.001927 10.499922 0.000000\n0.000000 0.152165 5.431940\nTa Zn Sn O\n4 4 2 16\ndirect\n0.028442 0.720015 0.224351 Ta\n0.279985 0.971558 0.275649 Ta\n0.971558 0.279985 0.775649 Ta\n0.720015 0.028442 0.724351 Ta\n0.870599 0.568803 0.277065 Zn\n0.431197 0.129401 0.222935 Zn\n0.129401 0.431197 0.722935 Zn\n0.568803 0.870599 0.777065 Zn\n0.678549 0.321451 0.250000 Sn\n0.321451 0.678549 0.750000 Sn\n0.007771 0.827461 0.535872 O\n0.172539 0.992229 0.964128 O\n0.992229 0.172539 0.464128 O\n0.827461 0.007771 0.035872 O\n0.305388 0.558626 0.125275 O\n0.441374 0.694612 0.374725 O\n0.694612 0.441374 0.874725 O\n0.558626 0.305388 0.625275 O\n0.931086 0.706861 0.920979 O\n0.293139 0.068914 0.579021 O\n0.452219 0.149289 0.856190 O\n0.850711 0.547781 0.643810 O\n0.547781 0.850711 0.143810 O\n0.149289 0.452219 0.356190 O\n0.706861 0.931086 0.420979 O\n0.068914 0.293139 0.079021 O\n",
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"density": 7.1713103199485895,
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"formula_full": "Ta4 Zn4 Sn2 O16",
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"energy": -206.20139201,
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"spacegroup": 15
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{
"id": "mp-760307",
"created_at": "2022-09-04T14:44:59.638422Z",
"structure_string": "Li28 Mn4 O12 F12\n1.0\n-0.068288 4.036227 4.864675\n-5.848018 -6.656601 4.707601\n8.212032 -1.056584 4.387777\nLi Mn O F\n28 4 12 12\ndirect\n0.357208 0.986755 0.113707 Li\n0.857156 0.486763 0.113696 Li\n0.607302 0.236745 0.613699 Li\n0.107319 0.736751 0.613702 Li\n0.653061 0.006420 0.234433 Li\n0.153010 0.506452 0.234437 Li\n0.903057 0.256336 0.734377 Li\n0.402940 0.756357 0.734460 Li\n0.030479 0.018380 0.339957 Li\n0.530567 0.518437 0.339864 Li\n0.280512 0.268192 0.839712 Li\n0.780508 0.768195 0.839775 Li\n0.701814 0.712039 0.174573 Li\n0.201877 0.212029 0.174578 Li\n0.951996 0.961856 0.674657 Li\n0.451981 0.461869 0.674681 Li\n0.127235 0.737915 0.250401 Li\n0.627384 0.237885 0.250283 Li\n0.377432 0.987630 0.750589 Li\n0.877401 0.487605 0.750599 Li\n0.332523 0.995601 0.450624 Li\n0.832552 0.495571 0.450616 Li\n0.582337 0.245470 0.950366 Li\n0.082301 0.745485 0.950399 Li\n0.368676 0.751889 0.389151 Li\n0.868697 0.251872 0.389180 Li\n0.618966 0.001824 0.889164 Li\n0.118929 0.501817 0.889159 Li\n0.278290 0.277267 0.490079 Mn\n0.528263 0.526886 0.990302 Mn\n0.777809 0.777146 0.490275 Mn\n0.028139 0.027163 0.990401 Mn\n0.354376 0.111688 0.302503 O\n0.854370 0.611687 0.302516 O\n0.604395 0.361670 0.802457 O\n0.104406 0.861687 0.802487 O\n0.396268 0.624712 0.210643 O\n0.896221 0.124729 0.210693 O\n0.646414 0.874480 0.710734 O\n0.146433 0.374564 0.710616 O\n0.100159 0.859274 0.461986 O\n0.600263 0.359339 0.461928 O\n0.350208 0.109238 0.962001 O\n0.850203 0.609231 0.961990 O\n0.643482 0.905245 0.037466 F\n0.143276 0.405207 0.037546 F\n0.893541 0.155327 0.537468 F\n0.393874 0.655278 0.537300 F\n0.114879 0.862390 0.130907 F\n0.614891 0.362402 0.130882 F\n0.366708 0.111819 0.631152 F\n0.866711 0.611824 0.631155 F\n0.605072 0.877410 0.357910 F\n0.105086 0.377403 0.357900 F\n0.855075 0.127415 0.857915 F\n0.355069 0.627411 0.857903 F\n",
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"F"
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"density": 2.4854763579523853,
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"volume": 557.2421380915692,
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"formula_full": "Li28 Mn4 O12 F12",
"formula_reduced": "Li7Mn(OF)3",
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"updated_at": "2021-11-28T01:36:46.508000Z",
"spacegroup": 1
},
{
"id": "mp-1183109",
"created_at": "2022-09-04T14:45:03.334424Z",
"structure_string": "Ac6 Pm2\n1.0\n3.919462 -6.788707 0.000000\n3.919462 6.788707 0.000000\n0.000000 0.000000 6.416462\nAc Pm\n6 2\ndirect\n0.831535 0.168465 0.750000 Ac\n0.336930 0.168465 0.750000 Ac\n0.831535 0.663070 0.750000 Ac\n0.168465 0.831535 0.250000 Ac\n0.663070 0.831535 0.250000 Ac\n0.168465 0.336930 0.250000 Ac\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n",
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],
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{
"id": "mp-685779",
"created_at": "2022-09-04T14:44:59.252738Z",
"structure_string": "Sn5 Mo36 S48\n1.0\n11.332310 0.000000 0.000000\n3.864473 10.785788 0.000000\n3.796511 2.700589 13.861272\nSn Mo S\n5 36 48\ndirect\n0.666885 0.666747 0.333322 Sn\n0.333115 0.333253 0.666678 Sn\n0.500000 0.500000 0.000000 Sn\n0.166412 0.166621 0.333155 Sn\n0.833588 0.833379 0.666845 Sn\n0.984424 0.569418 0.110955 Mo\n0.650601 0.233949 0.445127 Mo\n0.316483 0.902005 0.780759 Mo\n0.803283 0.242028 0.269362 Mo\n0.469144 0.908841 0.602796 Mo\n0.134603 0.577529 0.936394 Mo\n0.119265 0.343156 0.047288 Mo\n0.787582 0.010151 0.381506 Mo\n0.452955 0.678014 0.715001 Mo\n0.044925 0.824666 0.284098 Mo\n0.713814 0.488147 0.618781 Mo\n0.380128 0.155766 0.951791 Mo\n0.483874 0.068213 0.112693 Mo\n0.150536 0.734081 0.445090 Mo\n0.816930 0.401038 0.779145 Mo\n0.361597 0.923646 0.064754 Mo\n0.030528 0.591399 0.397029 Mo\n0.696423 0.257126 0.731286 Mo\n0.303577 0.742874 0.268714 Mo\n0.969472 0.408601 0.602971 Mo\n0.638403 0.076354 0.935246 Mo\n0.183070 0.598962 0.220855 Mo\n0.849464 0.265919 0.554910 Mo\n0.516126 0.931787 0.887307 Mo\n0.619872 0.844234 0.048209 Mo\n0.286186 0.511853 0.381219 Mo\n0.955075 0.175334 0.715902 Mo\n0.547045 0.321986 0.284999 Mo\n0.212418 0.989849 0.618494 Mo\n0.880735 0.656844 0.952712 Mo\n0.865397 0.422471 0.063606 Mo\n0.530856 0.091159 0.397204 Mo\n0.196717 0.757972 0.730638 Mo\n0.683517 0.097995 0.219241 Mo\n0.349399 0.766051 0.554873 Mo\n0.015576 0.430582 0.889045 Mo\n0.976067 0.356083 0.204643 S\n0.642596 0.022403 0.538366 S\n0.309064 0.689550 0.871835 S\n0.222670 0.481221 0.084328 S\n0.890271 0.148251 0.417592 S\n0.555805 0.815326 0.750792 S\n0.666979 0.908000 0.333187 S\n0.333493 0.574965 0.666742 S\n0.999974 0.237400 0.999956 S\n0.912048 0.040340 0.215285 S\n0.580227 0.707235 0.545651 S\n0.246849 0.374152 0.879712 S\n0.252337 0.125510 0.120463 S\n0.920155 0.792878 0.453707 S\n0.586043 0.459512 0.787605 S\n0.500392 0.258614 0.000197 S\n0.166697 0.925308 0.333181 S\n0.833446 0.591752 0.666529 S\n0.943375 0.685889 0.248880 S\n0.610119 0.351810 0.582299 S\n0.280663 0.017580 0.915113 S\n0.192676 0.809580 0.130419 S\n0.856807 0.477985 0.461694 S\n0.524158 0.144218 0.795518 S\n0.475842 0.855782 0.204482 S\n0.143193 0.522015 0.538306 S\n0.807324 0.190420 0.869581 S\n0.719337 0.982420 0.084887 S\n0.389881 0.648190 0.417701 S\n0.056625 0.314111 0.751120 S\n0.166554 0.408248 0.333471 S\n0.833303 0.074692 0.666819 S\n0.499608 0.741386 0.999803 S\n0.413957 0.540488 0.212395 S\n0.079845 0.207122 0.546293 S\n0.747663 0.874490 0.879537 S\n0.753151 0.625848 0.120288 S\n0.419773 0.292765 0.454349 S\n0.087952 0.959660 0.784715 S\n0.000026 0.762600 0.000044 S\n0.666507 0.425035 0.333258 S\n0.333021 0.092000 0.666813 S\n0.444195 0.184674 0.249208 S\n0.109729 0.851749 0.582408 S\n0.777330 0.518779 0.915672 S\n0.690936 0.310450 0.128165 S\n0.357404 0.977597 0.461634 S\n0.023933 0.643917 0.795357 S\n",
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"volume": 1694.2340737746442,
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"formula_full": "Sn5 Mo36 S48",
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"energy": -690.39979002,
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{
"id": "mp-1225472",
"created_at": "2022-09-04T14:44:59.283591Z",
"structure_string": "Ga2 Hg6 As2 S2 Cl8\n1.0\n-3.755607 -6.514274 0.007077\n-3.769319 6.522383 0.003535\n0.016598 0.003763 -12.643478\nGa Hg As S Cl\n2 6 2 2 8\ndirect\n0.000326 0.000256 0.259850 Ga\n0.999348 0.999391 0.764605 Ga\n0.501874 0.003646 0.471039 Hg\n0.501866 0.498592 0.470939 Hg\n0.996862 0.498618 0.470859 Hg\n0.498030 0.996068 0.960679 Hg\n0.498051 0.501811 0.960682 Hg\n0.003706 0.501800 0.960809 Hg\n0.667308 0.334023 0.576017 As\n0.333913 0.667195 0.066291 As\n0.333415 0.666839 0.381702 S\n0.666145 0.332654 0.871827 S\n0.322024 0.160882 0.208829 Cl\n0.838865 0.678006 0.207990 Cl\n0.838709 0.160740 0.208416 Cl\n0.677481 0.838697 0.712343 Cl\n0.160632 0.321367 0.712424 Cl\n0.160910 0.839000 0.712414 Cl\n0.000348 0.000298 0.436618 Cl\n0.000187 0.000116 0.940268 Cl\n",
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{
"id": "mp-561113",
"created_at": "2022-09-04T14:44:59.292845Z",
"structure_string": "Ag8 Bi4 O12\n1.0\n6.359449 0.000000 0.000000\n0.000000 6.123629 0.000000\n0.000000 5.822367 9.783089\nAg Bi O\n8 4 12\ndirect\n0.238480 0.229616 0.513830 Ag\n0.502433 0.232657 0.746580 Ag\n0.995620 0.281857 0.255137 Ag\n0.240184 0.750075 0.496629 Ag\n0.759816 0.750075 0.996629 Ag\n0.004380 0.281857 0.755137 Ag\n0.497567 0.232657 0.246580 Ag\n0.761520 0.229616 0.013830 Ag\n0.263293 0.601830 0.894289 Bi\n0.736707 0.601830 0.394289 Bi\n0.749492 0.898273 0.602846 Bi\n0.250508 0.898273 0.102846 Bi\n0.553162 0.846167 0.770260 O\n0.081272 0.888011 0.932314 O\n0.563354 0.626631 0.568357 O\n0.998886 0.662296 0.735429 O\n0.446838 0.846167 0.270260 O\n0.449602 0.221505 0.951838 O\n0.918728 0.888011 0.432314 O\n0.920450 0.245382 0.565412 O\n0.550398 0.221505 0.451838 O\n0.079550 0.245382 0.065412 O\n0.436646 0.626631 0.068357 O\n0.001114 0.662296 0.235429 O\n",
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{
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"structure_string": "K2 Mg12 Sb2\n1.0\n5.171259 0.000000 0.000000\n0.000000 6.903592 0.000000\n0.000000 0.000000 11.841642\nK Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328949 K\n0.000000 0.000000 0.828949 K\n0.000000 0.252266 0.079406 Mg\n0.000000 0.747734 0.079406 Mg\n0.000000 0.500000 0.841280 Mg\n0.500000 0.274061 0.926244 Mg\n0.500000 0.725939 0.926244 Mg\n0.500000 0.500000 0.667940 Mg\n0.000000 0.752266 0.579406 Mg\n0.000000 0.247734 0.579406 Mg\n0.000000 0.000000 0.341280 Mg\n0.500000 0.774061 0.426244 Mg\n0.500000 0.225939 0.426244 Mg\n0.500000 0.000000 0.167940 Mg\n0.500000 0.500000 0.150530 Sb\n0.500000 0.000000 0.650530 Sb\n",
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"elements": [
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],
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"volume": 422.74972501659823,
"volume_molar": 15.911614689382798,
"formula_full": "K2 Mg12 Sb2",
"formula_reduced": "KMg6Sb",
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"updated_at": "2021-11-28T01:36:45.211000Z",
"spacegroup": 38
},
{
"id": "mp-1227567",
"created_at": "2022-09-04T14:44:59.336533Z",
"structure_string": "Bi4 Pb1 S7\n1.0\n2.031995 6.689137 0.000000\n-2.031995 6.689137 0.000000\n0.000000 3.082170 11.951951\nBi Pb S\n4 1 7\ndirect\n0.878705 0.878705 0.932251 Bi\n0.120231 0.120231 0.068234 Bi\n0.995607 0.995607 0.498639 Bi\n0.681713 0.681713 0.669463 Bi\n0.319830 0.319830 0.315957 Pb\n0.265479 0.265479 0.861848 S\n0.741917 0.741917 0.135310 S\n0.040267 0.040267 0.714161 S\n0.972350 0.972350 0.283826 S\n0.340458 0.340458 0.549284 S\n0.650105 0.650105 0.463621 S\n0.513437 0.513437 0.983206 S\n",
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"elements": [
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],
"chemical_system": "Bi-Pb-S",
"density": 6.4783108852293605,
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"volume": 324.90883835277384,
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"formula_full": "Bi4 Pb1 S7",
"formula_reduced": "Bi4PbS7",
"formula_anonymous": "AB4C7",
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"energy_uncorrected": -52.68142422,
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"total_magnetization": 5.38e-05,
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"updated_at": "2021-11-28T01:36:49.090000Z",
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},
{
"id": "mp-36592",
"created_at": "2022-09-04T14:44:59.268360Z",
"structure_string": "Nd5 Ag1 Se8\n1.0\n-4.452430 4.452430 4.509245\n4.452430 -4.452430 4.509245\n4.452430 4.452430 -4.509245\nNd Ag Se\n5 1 8\ndirect\n0.622284 0.500475 0.382299 Nd\n0.499525 0.881824 0.121809 Nd\n0.118176 0.239985 0.617701 Nd\n0.250000 0.750000 0.500000 Nd\n0.760015 0.377716 0.878191 Nd\n0.000000 0.000000 0.000000 Ag\n0.725921 0.975285 0.608407 Se\n0.236119 0.493073 0.104351 Se\n0.868232 0.763881 0.256954 Se\n0.024715 0.633122 0.750636 Se\n0.388722 0.131768 0.895649 Se\n0.506927 0.611278 0.743046 Se\n0.882486 0.274079 0.249364 Se\n0.366878 0.117514 0.391593 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-Nd-Se",
"density": 6.78374330568749,
"density_atomic": 0.03915344778687247,
"volume": 357.5674887230232,
"volume_molar": 15.380869630641131,
"formula_full": "Nd5 Ag1 Se8",
"formula_reduced": "Nd5AgSe8",
"formula_anonymous": "AB5C8",
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"updated_at": "2021-11-28T01:36:50.616000Z",
"spacegroup": 82
},
{
"id": "mp-1228217",
"created_at": "2022-09-04T14:44:59.271947Z",
"structure_string": "Ba4 Cu11 Te8 S2\n1.0\n4.356407 0.000000 0.000000\n0.000000 9.679955 0.000000\n0.000000 0.004995 14.241034\nBa Cu Te S\n4 11 8 2\ndirect\n0.500000 0.477625 0.664246 Ba\n0.500000 0.524538 0.339763 Ba\n0.500000 0.976546 0.842727 Ba\n0.500000 0.024747 0.157472 Ba\n0.500000 0.118151 0.592034 Cu\n0.500000 0.881214 0.408402 Cu\n0.500000 0.609904 0.906527 Cu\n0.500000 0.381671 0.092531 Cu\n0.000000 0.249096 0.513765 Cu\n0.000000 0.751274 0.486560 Cu\n0.000000 0.751545 0.987336 Cu\n0.000000 0.254625 0.004195 Cu\n0.000000 0.523054 0.082633 Cu\n0.000000 0.975411 0.589784 Cu\n0.000000 0.025119 0.410752 Cu\n0.000000 0.193267 0.699609 Te\n0.000000 0.807847 0.300757 Te\n0.000000 0.686433 0.808243 Te\n0.000000 0.309242 0.197087 Te\n0.500000 0.331885 0.911148 Te\n0.500000 0.675879 0.091950 Te\n0.500000 0.822469 0.593375 Te\n0.500000 0.177419 0.406352 Te\n0.000000 0.500098 0.500473 S\n0.000000 0.998353 0.002367 S\n",
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"elements": [
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"chemical_system": "Ba-Cu-S-Te",
"density": 6.451577910759934,
"density_atomic": 0.041629069137357234,
"volume": 600.5418933945226,
"volume_molar": 14.466191257194918,
"formula_full": "Ba4 Cu11 Te8 S2",
"formula_reduced": "Ba4Cu11(Te4S)2",
"formula_anonymous": "A2B4C8D11",
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]
}