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{
"count": 146323,
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"results": [
{
"id": "mp-1209523",
"created_at": "2022-09-04T14:42:12.056424Z",
"structure_string": "Rb6 Sc4 Br18\n1.0\n3.839041 -6.649414 0.000000\n3.839041 6.649414 0.000000\n0.000000 0.000000 19.692850\nRb Sc Br\n6 4 18\ndirect\n0.333333 0.666667 0.070234 Rb\n0.666667 0.333333 0.929766 Rb\n0.666667 0.333333 0.570234 Rb\n0.333333 0.666667 0.429766 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.656662 Sc\n0.666667 0.333333 0.343338 Sc\n0.666667 0.333333 0.156662 Sc\n0.333333 0.666667 0.843338 Sc\n0.168325 0.336651 0.589705 Br\n0.831675 0.663349 0.410295 Br\n0.663349 0.831675 0.589705 Br\n0.831675 0.663349 0.089705 Br\n0.336651 0.168325 0.410295 Br\n0.168325 0.336651 0.910295 Br\n0.168325 0.831675 0.589705 Br\n0.336651 0.168325 0.089705 Br\n0.831675 0.168325 0.410295 Br\n0.663349 0.831675 0.910295 Br\n0.831675 0.168325 0.089705 Br\n0.168325 0.831675 0.910295 Br\n0.509332 0.018665 0.250000 Br\n0.490668 0.981335 0.750000 Br\n0.981335 0.490668 0.250000 Br\n0.018665 0.509332 0.750000 Br\n0.509332 0.490668 0.250000 Br\n0.490668 0.509332 0.750000 Br\n",
"nsites": 28,
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"elements": [
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"Sc",
"Br"
],
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"density": 3.5193946819873743,
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"volume": 1005.4134536622763,
"volume_molar": 21.62407621411416,
"formula_full": "Rb6 Sc4 Br18",
"formula_reduced": "Rb3Sc2Br9",
"formula_anonymous": "A2B3C9",
"energy": -120.29959666,
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"updated_at": "2021-11-28T01:35:35.971000Z",
"spacegroup": 194
},
{
"id": "mp-1988",
"created_at": "2022-09-04T14:42:12.070799Z",
"structure_string": "Y5 Mg24\n1.0\n-5.638741 5.638741 5.638741\n5.638741 -5.638741 5.638741\n5.638741 5.638741 -5.638741\nY Mg\n5 24\ndirect\n0.000000 0.376120 0.000000 Y\n0.376120 0.000000 0.000000 Y\n0.000000 0.000000 0.376120 Y\n0.623880 0.623880 0.623880 Y\n0.000000 0.000000 0.000000 Y\n0.190868 0.820048 0.190868 Mg\n0.179952 0.370819 0.370819 Mg\n0.370819 0.370819 0.179952 Mg\n0.629181 0.809132 0.000000 Mg\n0.000000 0.809132 0.629181 Mg\n0.388103 0.712323 0.388103 Mg\n0.324221 0.000000 0.611897 Mg\n0.611897 0.000000 0.324221 Mg\n0.324221 0.611897 0.000000 Mg\n0.675779 0.675779 0.287677 Mg\n0.287677 0.675779 0.675779 Mg\n0.000000 0.611897 0.324221 Mg\n0.000000 0.324221 0.611897 Mg\n0.611897 0.324221 0.000000 Mg\n0.388103 0.388103 0.712323 Mg\n0.712323 0.388103 0.388103 Mg\n0.675779 0.287677 0.675779 Mg\n0.370819 0.179952 0.370819 Mg\n0.809132 0.000000 0.629181 Mg\n0.629181 0.000000 0.809132 Mg\n0.809132 0.629181 0.000000 Mg\n0.190868 0.190868 0.820048 Mg\n0.820048 0.190868 0.190868 Mg\n0.000000 0.629181 0.809132 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.379973320671373,
"density_atomic": 0.04043817671369014,
"volume": 717.1441038334995,
"volume_molar": 14.892216339618583,
"formula_full": "Y5 Mg24",
"formula_reduced": "Y5Mg24",
"formula_anonymous": "A5B24",
"energy": -72.30764645,
"energy_per_atom": -2.493367118965517,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -72.30764645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0356077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.101000Z",
"spacegroup": 217
},
{
"id": "mp-1246771",
"created_at": "2022-09-04T14:42:12.073508Z",
"structure_string": "Mn12 Sn32 N36\n1.0\n6.952708 0.000000 -0.322915\n0.000000 11.030106 0.000000\n-5.676892 0.000000 17.961870\nMn Sn N\n12 32 36\ndirect\n0.584163 0.079954 0.743242 Mn\n0.415837 0.579954 0.756758 Mn\n0.415837 0.920046 0.256758 Mn\n0.584163 0.420046 0.243242 Mn\n0.837329 0.907886 0.574363 Mn\n0.162671 0.407886 0.925637 Mn\n0.162671 0.092114 0.425637 Mn\n0.837329 0.592114 0.074363 Mn\n0.703063 0.328740 0.595932 Mn\n0.296937 0.828740 0.904068 Mn\n0.296937 0.671260 0.404068 Mn\n0.703063 0.171260 0.095932 Mn\n0.506220 0.866731 0.095283 Sn\n0.493780 0.366731 0.404717 Sn\n0.493780 0.133269 0.904717 Sn\n0.506220 0.633269 0.595283 Sn\n0.464562 0.134452 0.590943 Sn\n0.535438 0.634452 0.909057 Sn\n0.535438 0.865548 0.409057 Sn\n0.464562 0.365548 0.090943 Sn\n0.793156 0.855071 0.737660 Sn\n0.206844 0.355071 0.762340 Sn\n0.206844 0.144929 0.262340 Sn\n0.793156 0.644929 0.237660 Sn\n0.691426 0.341484 0.755254 Sn\n0.308574 0.841484 0.744746 Sn\n0.308574 0.658516 0.244746 Sn\n0.691426 0.158516 0.255254 Sn\n0.810420 0.388117 0.974844 Sn\n0.189580 0.888117 0.525156 Sn\n0.189580 0.611883 0.025156 Sn\n0.810420 0.111883 0.474844 Sn\n0.003633 0.127140 0.863710 Sn\n0.996367 0.627140 0.636290 Sn\n0.996367 0.872860 0.136290 Sn\n0.003633 0.372860 0.363710 Sn\n0.012339 0.089908 0.664356 Sn\n0.987661 0.589908 0.835644 Sn\n0.987661 0.910092 0.335644 Sn\n0.012339 0.410092 0.164356 Sn\n0.081624 0.361015 0.552904 Sn\n0.918376 0.861015 0.947096 Sn\n0.918376 0.638985 0.447096 Sn\n0.081624 0.138985 0.052904 Sn\n0.522267 0.433246 0.584645 N\n0.477733 0.933246 0.915355 N\n0.477733 0.566754 0.415355 N\n0.522267 0.066754 0.084645 N\n0.669448 0.171046 0.830706 N\n0.330552 0.671046 0.669294 N\n0.330552 0.828954 0.169294 N\n0.669448 0.328954 0.330706 N\n0.746471 0.199798 0.004829 N\n0.253529 0.699798 0.495171 N\n0.253529 0.800202 0.995171 N\n0.746471 0.300202 0.504829 N\n0.605353 0.945022 0.572298 N\n0.394647 0.445022 0.927702 N\n0.394647 0.054978 0.427702 N\n0.605353 0.554978 0.072298 N\n0.871574 0.051479 0.748121 N\n0.128426 0.551479 0.751879 N\n0.128426 0.948521 0.251879 N\n0.871574 0.448521 0.248121 N\n0.993377 0.286715 0.653521 N\n0.006623 0.786715 0.846479 N\n0.006623 0.713285 0.346479 N\n0.993377 0.213285 0.153521 N\n0.019586 0.321748 0.832829 N\n0.980414 0.821748 0.667171 N\n0.980414 0.678252 0.167171 N\n0.019586 0.178252 0.332829 N\n0.154762 0.176684 0.512870 N\n0.845238 0.676684 0.987130 N\n0.845238 0.823316 0.487130 N\n0.154762 0.323316 0.012870 N\n0.317856 0.032980 0.719539 N\n0.682144 0.532980 0.780461 N\n0.682144 0.967020 0.280461 N\n0.317856 0.467020 0.219539 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"N"
],
"chemical_system": "Mn-N-Sn",
"density": 6.071023351400822,
"density_atomic": 0.05894228606263011,
"volume": 1357.2598781627619,
"volume_molar": 10.217012542745755,
"formula_full": "Mn12 Sn32 N36",
"formula_reduced": "Mn3Sn8N9",
"formula_anonymous": "A3B8C9",
"energy": -524.35917403,
"energy_per_atom": -6.554489675375,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -511.36317403,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.293000Z",
"spacegroup": 14
},
{
"id": "mp-778495",
"created_at": "2022-09-04T14:42:10.409555Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n-5.262789 0.000000 0.000000\n-0.033154 -9.116394 0.000000\n2.463046 4.264204 10.530256\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.031123 0.038968 0.416723 Li\n0.295135 0.284495 0.917142 Li\n0.481455 0.507621 0.667383 Li\n0.272448 0.244498 0.167999 Li\n0.529592 0.540729 0.417865 Li\n0.795261 0.784346 0.917943 Li\n0.980851 0.008915 0.668838 Li\n0.771822 0.744578 0.168363 Li\n0.023397 0.356541 0.383061 Mn\n0.272746 0.940367 0.883640 Mn\n0.244653 0.565309 0.133204 Mn\n0.523758 0.858506 0.386233 Mn\n0.770583 0.437212 0.881985 Mn\n0.744691 0.065138 0.133240 Mn\n0.975367 0.655777 0.633450 Mn\n0.471389 0.157317 0.632697 Fe\n0.024095 0.686047 0.375977 B\n0.265175 0.604391 0.875049 B\n0.236553 0.892034 0.125825 B\n0.470203 0.816598 0.626793 B\n0.524722 0.186797 0.376795 B\n0.764842 0.104246 0.874544 B\n0.736279 0.391933 0.125645 B\n0.973384 0.311462 0.624943 B\n0.019084 0.109304 0.860655 O\n0.097432 0.711646 0.845123 O\n0.173810 0.493969 0.917005 O\n0.081849 0.169493 0.612195 O\n0.099600 0.424861 0.596579 O\n0.237154 0.849702 0.667076 O\n0.268669 0.655367 0.345639 O\n0.519299 0.607903 0.859998 O\n0.595761 0.210230 0.843663 O\n0.404059 0.086823 0.419036 O\n0.404479 0.315366 0.361167 O\n0.675874 0.994121 0.917634 O\n0.337158 0.012478 0.095932 O\n0.571945 0.671505 0.610943 O\n0.599100 0.928919 0.598492 O\n0.404957 0.793960 0.167075 O\n0.468856 0.370162 0.110585 O\n0.737597 0.341457 0.663466 O\n0.769559 0.155211 0.346610 O\n0.903867 0.585349 0.418088 O\n0.902741 0.814755 0.361344 O\n0.836928 0.512236 0.095682 O\n0.904879 0.293949 0.167136 O\n0.969018 0.870608 0.111140 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1763902064902516,
"density_atomic": 0.09500867536124044,
"volume": 505.21702168244303,
"volume_molar": 6.338516706082592,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.67555145,
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"total_magnetization": 38.9650239,
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"updated_at": "2021-11-28T01:35:38.674000Z",
"spacegroup": 1
},
{
"id": "mp-1199601",
"created_at": "2022-09-04T14:42:11.918283Z",
"structure_string": "K12 Mo8 H4 C4 O52\n1.0\n11.625533 0.000000 0.000000\n0.000000 6.252576 0.000000\n0.000000 0.000000 16.650635\nK Mo H C O\n12 8 4 4 52\ndirect\n0.396001 0.753121 0.850516 K\n0.603999 0.246879 0.350516 K\n0.103999 0.753121 0.350516 K\n0.896001 0.246879 0.850516 K\n0.589759 0.245675 0.649526 K\n0.410241 0.754325 0.149526 K\n0.910241 0.245675 0.149526 K\n0.089759 0.754325 0.649526 K\n0.431923 0.719725 0.448587 K\n0.568077 0.280275 0.948587 K\n0.068077 0.719725 0.948587 K\n0.931923 0.280275 0.448587 K\n0.736292 0.787582 0.759066 Mo\n0.263708 0.212418 0.259066 Mo\n0.763708 0.787582 0.259066 Mo\n0.236292 0.212418 0.759066 Mo\n0.764016 0.797444 0.534631 Mo\n0.235984 0.202556 0.034631 Mo\n0.735984 0.797444 0.034631 Mo\n0.264016 0.202556 0.534631 Mo\n0.909856 0.249790 0.654488 H\n0.090144 0.750210 0.154488 H\n0.590144 0.249790 0.154488 H\n0.409856 0.750210 0.654488 H\n0.863537 0.404586 0.652384 C\n0.136463 0.595414 0.152384 C\n0.636463 0.404586 0.152384 C\n0.363537 0.595414 0.652384 C\n0.903457 0.858296 0.749997 O\n0.096543 0.141704 0.249997 O\n0.596543 0.858296 0.249997 O\n0.403457 0.141704 0.749997 O\n0.876216 0.756353 0.827988 O\n0.123784 0.243647 0.327988 O\n0.623784 0.756353 0.327988 O\n0.376216 0.243647 0.827988 O\n0.649570 0.580925 0.827390 O\n0.350430 0.419075 0.327390 O\n0.850430 0.580925 0.327390 O\n0.149570 0.419075 0.827390 O\n0.591226 0.616073 0.749808 O\n0.408774 0.383927 0.249808 O\n0.908774 0.616073 0.249808 O\n0.091226 0.383927 0.749808 O\n0.644130 0.567878 0.534845 O\n0.355870 0.432122 0.034845 O\n0.855870 0.567878 0.034845 O\n0.144130 0.432122 0.534845 O\n0.718611 0.555854 0.463312 O\n0.281389 0.444146 0.963312 O\n0.781389 0.555854 0.963312 O\n0.218611 0.444146 0.463312 O\n0.912719 0.822367 0.475052 O\n0.087281 0.177633 0.975052 O\n0.587281 0.822367 0.975052 O\n0.412719 0.177633 0.475052 O\n0.917907 0.933115 0.553670 O\n0.082093 0.066885 0.053670 O\n0.582093 0.933115 0.053670 O\n0.417907 0.066885 0.553670 O\n0.683585 0.027086 0.797633 O\n0.316415 0.972914 0.297633 O\n0.816415 0.027086 0.297633 O\n0.183585 0.972914 0.797633 O\n0.721227 0.861330 0.645476 O\n0.278773 0.138670 0.145476 O\n0.778773 0.861330 0.145476 O\n0.221227 0.138670 0.645476 O\n0.691605 0.010283 0.490482 O\n0.308395 0.989717 0.990482 O\n0.808395 0.010283 0.990482 O\n0.191605 0.989717 0.490482 O\n0.806640 0.454363 0.714505 O\n0.193360 0.545637 0.214505 O\n0.693360 0.454363 0.214505 O\n0.306640 0.545637 0.714505 O\n0.873159 0.509953 0.587622 O\n0.126841 0.490047 0.087622 O\n0.626841 0.509953 0.087622 O\n0.373159 0.490047 0.587622 O\n",
"nsites": 80,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-H-K-Mo-O",
"density": 2.9096079735468767,
"density_atomic": 0.06609785008239905,
"volume": 1210.3268094237592,
"volume_molar": 9.110948014939465,
"formula_full": "K12 Mo8 H4 C4 O52",
"formula_reduced": "K3Mo2HCO13",
"formula_anonymous": "ABC2D3E13",
"energy": -508.80983172,
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"updated_at": "2021-11-28T01:35:37.290000Z",
"spacegroup": 29
},
{
"id": "mp-1225089",
"created_at": "2022-09-04T14:42:12.070483Z",
"structure_string": "Ga1 Fe2 Co4 Si1\n1.0\n6.656088 -2.007139 0.000000\n6.656088 2.007139 0.000000\n6.050837 0.000000 3.423374\nGa Fe Co Si\n1 2 4 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.251042 0.251042 0.251042 Fe\n0.748958 0.748958 0.748958 Fe\n0.871463 0.871463 0.871463 Co\n0.378790 0.378790 0.378790 Co\n0.128537 0.128537 0.128537 Co\n0.621210 0.621210 0.621210 Co\n0.500000 0.500000 0.500000 Si\n",
"nsites": 8,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Co-Fe-Ga-Si",
"density": 8.082652686488283,
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"volume": 91.47045688951181,
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"formula_full": "Ga1 Fe2 Co4 Si1",
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"formula_anonymous": "ABC2D4",
"energy": -56.26549405,
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"updated_at": "2021-11-28T01:35:39.401000Z",
"spacegroup": 166
},
{
"id": "mp-504574",
"created_at": "2022-09-04T14:42:12.082595Z",
"structure_string": "Li14 I2 N4\n1.0\n0.000000 5.571223 5.571223\n5.571223 0.000000 5.571223\n5.571223 5.571223 0.000000\nLi I N\n14 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.985732 0.514268 0.985732 Li\n0.735732 0.264268 0.264268 Li\n0.264268 0.735732 0.735732 Li\n0.735732 0.264268 0.735732 Li\n0.264268 0.264268 0.735732 Li\n0.735732 0.735732 0.264268 Li\n0.985732 0.985732 0.514268 Li\n0.514268 0.985732 0.985732 Li\n0.985732 0.514268 0.514268 Li\n0.514268 0.514268 0.985732 Li\n0.264268 0.735732 0.264268 Li\n0.514268 0.985732 0.514268 Li\n0.750000 0.750000 0.750000 I\n0.500000 0.500000 0.500000 I\n0.625000 0.625000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n",
"nsites": 20,
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"elements": [
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"I",
"N"
],
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"density": 1.954214705345543,
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"volume": 345.8450967071217,
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