HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=21",
"results": [
{
"id": "mp-3718",
"created_at": "2022-09-04T14:39:17.272537Z",
"structure_string": "Th2 Te2 O2\n1.0\n4.139587 0.000000 0.000000\n0.000000 4.139587 0.000000\n0.000000 0.000000 7.696270\nTh Te O\n2 2 2\ndirect\n0.500000 0.000000 0.167526 Th\n0.000000 0.500000 0.832474 Th\n0.500000 0.000000 0.635487 Te\n0.000000 0.500000 0.364513 Te\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Te",
"O"
],
"chemical_system": "O-Te-Th",
"density": 9.459183802406969,
"density_atomic": 0.04549429363553825,
"volume": 131.88467213200227,
"volume_molar": 13.237134327756115,
"formula_full": "Th2 Te2 O2",
"formula_reduced": "ThTeO",
"formula_anonymous": "ABC",
"energy": -48.979413750000006,
"energy_per_atom": -8.163235625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.76141375,
"band_gap": 0.2423999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.748000Z",
"spacegroup": 129
},
{
"id": "mp-1133299",
"created_at": "2022-09-04T14:39:17.148996Z",
"structure_string": "Ca2 V2 Si4 O12\n1.0\n5.203486 -0.014794 1.056770\n1.232050 6.657686 0.622282\n-0.041338 0.016016 6.799120\nCa V Si O\n2 2 4 12\ndirect\n0.750002 0.297660 0.702340 Ca\n0.250000 0.702346 0.297650 Ca\n0.749978 0.910319 0.089695 V\n0.250007 0.089618 0.910386 V\n0.264196 0.196555 0.381825 Si\n0.235808 0.618176 0.803447 Si\n0.764198 0.381828 0.196536 Si\n0.735803 0.803462 0.618172 Si\n0.502764 0.331187 0.368087 O\n0.997239 0.631912 0.668811 O\n0.497234 0.668823 0.631897 O\n0.002771 0.368105 0.331173 O\n0.173658 0.119676 0.609780 O\n0.326345 0.390219 0.880325 O\n0.826346 0.880330 0.390211 O\n0.673655 0.609786 0.119666 O\n0.846557 0.213802 0.029927 O\n0.653445 0.970074 0.786195 O\n0.346561 0.029931 0.213809 O\n0.153428 0.786193 0.970067 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 3.4232700853931366,
"density_atomic": 0.0847718948712243,
"volume": 235.92724959589137,
"volume_molar": 7.103935530930555,
"formula_full": "Ca2 V2 Si4 O12",
"formula_reduced": "CaV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -166.02158986,
"energy_per_atom": -8.301079493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.37758986,
"band_gap": 1.4277000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.905000Z",
"spacegroup": 15
},
{
"id": "mp-1220400",
"created_at": "2022-09-04T14:39:05.135441Z",
"structure_string": "Nd4 Sc2 Nb2 O14\n1.0\n-3.735672 3.789961 5.326865\n3.735672 -3.789961 5.326865\n3.735672 3.789961 -5.326865\nNd Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.377376 0.627376 0.750000 O\n0.622624 0.372624 0.250000 O\n0.320896 0.070896 0.250000 O\n0.906739 0.656739 0.250000 O\n0.339779 0.677915 0.266462 O\n0.911453 0.073317 0.233538 O\n0.339779 0.073317 0.661864 O\n0.911453 0.677915 0.838136 O\n0.679104 0.929104 0.750000 O\n0.093261 0.343261 0.750000 O\n0.660221 0.322085 0.733538 O\n0.088547 0.926683 0.766462 O\n0.660221 0.926683 0.338136 O\n0.088547 0.322085 0.161864 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Sc",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O-Sc",
"density": 5.926554342654376,
"density_atomic": 0.07292686103791898,
"volume": 301.672109383138,
"volume_molar": 8.257781391233516,
"formula_full": "Nd4 Sc2 Nb2 O14",
"formula_reduced": "Nd2ScNbO7",
"formula_anonymous": "ABC2D7",
"energy": -201.70421961,
"energy_per_atom": -9.168373618636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.08621961,
"band_gap": 2.5738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.974000Z",
"spacegroup": 74
},
{
"id": "mp-543046",
"created_at": "2022-09-04T14:39:05.839935Z",
"structure_string": "Cs4 Sc4 P8 H8 O32\n1.0\n9.324479 0.000000 0.000000\n0.000000 5.426677 0.000000\n0.000000 1.147839 14.895736\nCs Sc P H O\n4 4 8 8 32\ndirect\n0.503715 0.731467 0.111592 Cs\n0.003715 0.268533 0.388408 Cs\n0.496285 0.268533 0.888408 Cs\n0.996285 0.731467 0.611592 Cs\n0.964005 0.748330 0.150596 Sc\n0.464005 0.251670 0.349404 Sc\n0.035995 0.251670 0.849404 Sc\n0.535995 0.748330 0.650596 Sc\n0.151430 0.278250 0.061160 P\n0.651430 0.721750 0.438840 P\n0.848570 0.721750 0.938840 P\n0.348570 0.278250 0.561160 P\n0.245476 0.773201 0.306903 P\n0.745476 0.226799 0.193097 P\n0.754524 0.226799 0.693097 P\n0.254524 0.773201 0.806903 P\n0.802193 0.833922 0.329682 H\n0.302193 0.166078 0.170318 H\n0.197807 0.166078 0.670318 H\n0.697807 0.833922 0.829682 H\n0.289620 0.746039 0.452055 H\n0.789620 0.253961 0.047945 H\n0.710380 0.253961 0.547945 H\n0.210380 0.746039 0.952055 H\n0.045021 0.088554 0.102827 O\n0.545021 0.911446 0.397173 O\n0.954979 0.911446 0.897173 O\n0.454979 0.088554 0.602827 O\n0.174297 0.256715 0.960483 O\n0.674297 0.743285 0.539517 O\n0.825703 0.743285 0.039517 O\n0.325703 0.256715 0.460483 O\n0.113968 0.545292 0.081076 O\n0.613968 0.454708 0.418924 O\n0.886032 0.454708 0.918924 O\n0.386032 0.545292 0.581076 O\n0.807744 0.783034 0.395719 O\n0.307744 0.216966 0.104281 O\n0.192256 0.216966 0.604281 O\n0.692256 0.783034 0.895719 O\n0.098839 0.738411 0.263838 O\n0.598839 0.261589 0.236162 O\n0.901161 0.261589 0.736162 O\n0.401161 0.738411 0.763838 O\n0.351257 0.564905 0.291507 O\n0.851257 0.435095 0.208493 O\n0.648743 0.435095 0.708493 O\n0.148743 0.564905 0.791507 O\n0.308301 0.031797 0.279134 O\n0.808301 0.968203 0.220866 O\n0.691699 0.968203 0.720866 O\n0.191699 0.031797 0.779134 O\n0.204872 0.762751 0.412876 O\n0.704872 0.237249 0.087124 O\n0.795128 0.237249 0.587124 O\n0.295128 0.762751 0.912876 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cs",
"Sc",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P-Sc",
"density": 3.2589592548562214,
"density_atomic": 0.07429635580497719,
"volume": 753.7381799316797,
"volume_molar": 8.10556681381211,
"formula_full": "Cs4 Sc4 P8 H8 O32",
"formula_reduced": "CsScP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -408.91997414,
"energy_per_atom": -7.302142395357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.93597414,
"band_gap": 4.8329,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.407000Z",
"spacegroup": 14
},
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
"energy_per_atom": -5.3541145338265315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.63044863,
"band_gap": 3.0675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0136255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
"id": "mp-554390",
"created_at": "2022-09-04T14:39:05.933463Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.979595 0.000000 0.000000\n0.000000 8.128664 0.000000\n0.000000 0.000000 11.432981\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.511161 0.040679 0.162354 Sr\n0.011161 0.459321 0.837646 Sr\n0.988839 0.959321 0.662354 Sr\n0.488839 0.540679 0.337646 Sr\n0.499613 0.663716 0.661280 Al\n0.999613 0.836284 0.338720 Al\n0.988897 0.528284 0.542812 Al\n0.500387 0.163716 0.838720 Al\n0.000387 0.336284 0.161280 Al\n0.488897 0.971716 0.457188 Al\n0.511103 0.471716 0.042812 Al\n0.011103 0.028284 0.957188 Al\n0.994241 0.701681 0.074567 Si\n0.505759 0.298319 0.574567 Si\n0.494241 0.798319 0.925433 Si\n0.005759 0.201681 0.425433 Si\n0.294155 0.157387 0.506660 N\n0.205845 0.842613 0.006660 N\n0.335462 0.481814 0.593610 N\n0.705845 0.657387 0.993340 N\n0.835462 0.018186 0.406390 N\n0.164538 0.518186 0.093610 N\n0.794155 0.342613 0.493340 N\n0.664538 0.981814 0.906390 N\n0.648651 0.368867 0.167857 O\n0.148651 0.131133 0.832143 O\n0.351349 0.868867 0.332143 O\n0.125397 0.291310 0.303793 O\n0.874603 0.791310 0.196207 O\n0.043852 0.152151 0.083333 O\n0.543852 0.347849 0.916667 O\n0.374603 0.708690 0.803793 O\n0.956148 0.652151 0.416667 O\n0.851349 0.631133 0.667857 O\n0.456148 0.847849 0.583333 O\n0.625397 0.208690 0.696207 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.5261966560194797,
"density_atomic": 0.07779108421937492,
"volume": 462.77796949684,
"volume_molar": 7.741427980380435,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
"formula_anonymous": "ABC2D2E3",
"energy": -278.89134209,
"energy_per_atom": -7.746981724722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.75934209,
"band_gap": 3.6311,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.690000Z",
"spacegroup": 19
},
{
"id": "mp-556764",
"created_at": "2022-09-04T14:39:05.980892Z",
"structure_string": "K8 U4 Mo4 I8 O48\n1.0\n7.401308 0.000000 0.000000\n0.000000 11.546731 0.000000\n0.000000 4.823123 15.413137\nK U Mo I O\n8 4 4 8 48\ndirect\n0.257711 0.740814 0.142415 K\n0.245149 0.498546 0.452636 K\n0.757711 0.259186 0.357585 K\n0.742289 0.259186 0.857585 K\n0.254851 0.498546 0.952636 K\n0.754851 0.501454 0.547364 K\n0.745149 0.501454 0.047364 K\n0.242289 0.740814 0.642415 K\n0.492542 0.169460 0.140547 U\n0.992542 0.830540 0.359453 U\n0.007458 0.169460 0.640547 U\n0.507458 0.830540 0.859453 U\n0.245977 0.081083 0.446095 Mo\n0.254023 0.081083 0.946095 Mo\n0.754023 0.918917 0.553905 Mo\n0.745977 0.918917 0.053905 Mo\n0.286378 0.404096 0.228173 I\n0.512485 0.177907 0.610394 I\n0.987515 0.177907 0.110394 I\n0.012485 0.822093 0.889606 I\n0.487515 0.822093 0.389606 I\n0.213622 0.404096 0.728173 I\n0.713622 0.595904 0.771827 I\n0.786378 0.595904 0.271827 I\n0.681731 0.780525 0.331265 O\n0.200896 0.782705 0.827150 O\n0.795921 0.915825 0.441817 O\n0.204079 0.084175 0.558183 O\n0.476160 0.108517 0.423276 O\n0.181731 0.219475 0.168735 O\n0.685740 0.489272 0.879058 O\n0.686861 0.068415 0.067741 O\n0.818269 0.780525 0.831265 O\n0.523840 0.891483 0.576724 O\n0.387392 0.490390 0.294094 O\n0.486921 0.035259 0.234967 O\n0.299104 0.782705 0.327150 O\n0.513079 0.964741 0.765033 O\n0.814260 0.489272 0.379058 O\n0.379252 0.198333 0.874625 O\n0.186861 0.931585 0.432259 O\n0.112608 0.490390 0.794094 O\n0.001608 0.303514 0.545388 O\n0.887392 0.509610 0.205906 O\n0.620748 0.801667 0.125375 O\n0.986921 0.964741 0.265033 O\n0.700896 0.217295 0.672850 O\n0.704079 0.915825 0.941817 O\n0.120748 0.198333 0.374625 O\n0.498392 0.303514 0.045388 O\n0.318269 0.219475 0.668735 O\n0.185740 0.510728 0.620942 O\n0.813139 0.068415 0.567741 O\n0.013079 0.035259 0.734967 O\n0.018942 0.300319 0.728312 O\n0.879252 0.801667 0.625375 O\n0.518942 0.699681 0.771688 O\n0.018297 0.688397 0.983015 O\n0.314260 0.510728 0.120942 O\n0.799104 0.217295 0.172850 O\n0.501608 0.696486 0.954612 O\n0.981058 0.699681 0.271688 O\n0.976160 0.891483 0.076724 O\n0.998392 0.696486 0.454612 O\n0.481703 0.688397 0.483015 O\n0.313139 0.931585 0.932259 O\n0.023840 0.108517 0.923276 O\n0.981703 0.311603 0.016985 O\n0.295921 0.084175 0.058183 O\n0.612608 0.509610 0.705906 O\n0.518297 0.311603 0.516985 O\n0.481058 0.300319 0.228312 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"K",
"U",
"Mo",
"I",
"O"
],
"chemical_system": "I-K-Mo-O-U",
"density": 4.326345856224067,
"density_atomic": 0.054660541782835984,
"volume": 1317.220752879709,
"volume_molar": 11.017345535881642,
"formula_full": "K8 U4 Mo4 I8 O48",
"formula_reduced": "K2UMo(IO6)2",
"formula_anonymous": "ABC2D2E12",
"energy": -491.88086195,
"energy_per_atom": -6.831678638194444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.09686195,
"band_gap": 2.1943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.447000Z",
"spacegroup": 14
},
{
"id": "mp-1233722",
"created_at": "2022-09-04T14:39:05.990638Z",
"structure_string": "Y14 Mg1 Re2 O28\n1.0\n7.658557 0.005892 -0.025356\n7.668786 13.177088 -0.088059\n7.644590 8.756843 6.169277\nY Mg Re O\n14 1 2 28\ndirect\n0.043367 0.041779 0.952969 Y\n0.996926 0.490649 0.005933 Y\n0.508802 0.041392 0.949221 Y\n0.504629 0.262943 0.968022 Y\n0.507490 0.499006 0.998186 Y\n0.497898 0.274843 0.466428 Y\n0.018635 0.236750 0.017662 Y\n0.497368 0.736399 0.031769 Y\n0.998271 0.003736 0.498355 Y\n0.492966 0.750501 0.524947 Y\n0.022654 0.769630 0.958346 Y\n0.036221 0.236819 0.492793 Y\n0.037841 0.500545 0.508770 Y\n0.966005 0.763894 0.504401 Y\n0.776926 0.778690 0.224767 Mg\n0.499914 0.499561 0.500569 Re\n0.499683 0.998486 0.501172 Re\n0.146602 0.233500 0.136556 O\n0.135819 0.508513 0.123430 O\n0.125947 0.279936 0.586873 O\n0.436358 0.219881 0.368387 O\n0.090585 0.709736 0.165980 O\n0.608168 0.519217 0.108167 O\n0.147081 0.989288 0.140158 O\n0.405821 0.018006 0.842229 O\n0.223623 0.580363 0.529010 O\n0.398070 0.484893 0.401537 O\n0.629152 0.719297 0.194330 O\n0.852299 0.234970 0.400094 O\n0.135461 0.763865 0.606361 O\n0.375000 0.281495 0.828607 O\n0.698741 0.340721 0.548758 O\n0.621219 0.544189 0.548053 O\n0.575436 0.963534 0.165051 O\n0.880826 0.999614 0.871927 O\n0.419855 0.481966 0.877304 O\n0.174463 0.992378 0.600824 O\n0.492808 0.067784 0.300784 O\n0.878164 0.265041 0.871122 O\n0.862508 0.745483 0.387533 O\n0.586230 0.765588 0.642957 O\n0.809051 0.025620 0.383277 O\n0.442211 0.868003 0.763986 O\n0.871065 0.484053 0.878515 O\n0.839697 0.785775 0.858574 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Re",
"O"
],
"chemical_system": "Mg-O-Re-Y",
"density": 5.515358632696043,
"density_atomic": 0.07153505053357437,
"volume": 629.0622522015223,
"volume_molar": 8.41844762124486,
"formula_full": "Y14 Mg1 Re2 O28",
"formula_reduced": "Y14Mg(ReO14)2",
"formula_anonymous": "AB2C14D28",
"energy": -414.83280249000006,
"energy_per_atom": -9.218506722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.59680249,
"band_gap": 0.4382000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 1
},
{
"id": "mp-1978268",
"created_at": "2022-09-04T14:39:06.060699Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087376223837956,
"density_atomic": 0.11204324037049754,
"volume": 428.40603182554,
"volume_molar": 5.374836304346753,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -314.44435319,
"energy_per_atom": -6.550924024791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.45635319,
"band_gap": 0.3621000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0016207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.291000Z",
"spacegroup": 2
},
{
"id": "mp-1030613",
"created_at": "2022-09-04T14:39:06.110351Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.718936 -2.977284 0.000000\n1.718936 2.977284 0.000000\n0.000000 0.000000 39.098958\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.329225 Te\n0.000000 0.000000 0.705246 Te\n0.000000 0.000000 0.234373 Te\n0.000000 0.000000 0.609832 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281782 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.052114 Se\n0.333333 0.666667 0.427692 Se\n0.333333 0.666667 0.135757 Se\n0.333333 0.666667 0.511612 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.7500881773712385,
"density_atomic": 0.02998514105802403,
"volume": 400.19821740304263,
"volume_molar": 20.083749975851706,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.14775143,
"energy_per_atom": -6.8456459525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.57175143,
"band_gap": 1.2546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.566000Z",
"spacegroup": 156
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
},
{
"id": "mp-24460",
"created_at": "2022-09-04T14:39:17.331990Z",
"structure_string": "Mg2 H12 S8 O32\n1.0\n15.385589 0.000000 0.000000\n0.000000 5.211759 0.000000\n0.000000 1.941276 8.065649\nMg H S O\n2 12 8 32\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.023803 0.288034 0.385331 H\n0.523803 0.711966 0.114669 H\n0.976197 0.711966 0.614669 H\n0.476197 0.288034 0.885331 H\n0.265327 0.806778 0.302076 H\n0.765327 0.193222 0.197924 H\n0.734673 0.193222 0.697924 H\n0.234673 0.806778 0.802076 H\n0.764148 0.584071 0.334956 H\n0.264148 0.415929 0.165044 H\n0.235852 0.415929 0.665044 H\n0.735852 0.584071 0.834956 H\n0.665755 0.883043 0.250198 S\n0.165755 0.116957 0.249802 S\n0.584703 0.424359 0.725706 S\n0.084703 0.575641 0.774294 S\n0.415297 0.575641 0.274294 S\n0.915297 0.424359 0.225706 S\n0.834245 0.883043 0.750198 S\n0.334245 0.116957 0.749802 S\n0.179132 0.607801 0.736421 O\n0.820868 0.392199 0.263579 O\n0.541920 0.297677 0.896559 O\n0.041920 0.702323 0.603441 O\n0.458080 0.702323 0.103441 O\n0.958080 0.297677 0.396559 O\n0.060323 0.297563 0.821721 O\n0.560323 0.702437 0.678279 O\n0.939677 0.702437 0.178279 O\n0.320868 0.607801 0.236421 O\n0.059007 0.723683 0.895428 O\n0.559007 0.276317 0.604572 O\n0.940993 0.276317 0.104572 O\n0.440993 0.723683 0.395428 O\n0.891070 0.021925 0.840145 O\n0.391070 0.978075 0.659855 O\n0.108930 0.978075 0.159855 O\n0.608930 0.021925 0.340145 O\n0.374280 0.265800 0.856948 O\n0.874280 0.734200 0.643052 O\n0.625720 0.734200 0.143052 O\n0.125720 0.265800 0.356948 O\n0.271355 0.922921 0.861364 O\n0.771355 0.077079 0.638636 O\n0.728645 0.077079 0.138636 O\n0.228645 0.922921 0.361364 O\n0.777523 0.700969 0.883927 O\n0.277523 0.299031 0.616073 O\n0.222477 0.299031 0.116073 O\n0.722477 0.700969 0.383927 O\n0.439677 0.297563 0.321721 O\n0.679132 0.392199 0.763579 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-S",
"density": 2.128990899009299,
"density_atomic": 0.08349413878529163,
"volume": 646.751985056856,
"volume_molar": 7.212650908929266,
"formula_full": "Mg2 H12 S8 O32",
"formula_reduced": "MgH6(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -329.89173043,
"energy_per_atom": -6.109106119074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.90773043,
"band_gap": 5.9617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.089000Z",
"spacegroup": 14
}
]
}