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{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 O\n0.852658 0.269417 0.144116 O\n0.853650 0.270434 0.647291 O\n0.853959 0.770460 0.147055 O\n0.853986 0.770315 0.647076 O\n0.354290 0.479656 0.146695 O\n0.353853 0.479783 0.646927 O\n0.356389 0.980691 0.147502 O\n0.353843 0.979931 0.647423 O\n0.853960 0.479539 0.147055 O\n0.853987 0.479684 0.647075 O\n0.852658 0.980582 0.144116 O\n0.853650 0.979565 0.647291 O\n0.146344 0.019182 0.355600 O\n0.143584 0.019468 0.852477 O\n0.146537 0.520617 0.353153 O\n0.146110 0.520565 0.852733 O\n0.646493 0.020294 0.353001 O\n0.646666 0.020454 0.852594 O\n0.646074 0.520263 0.352982 O\n0.646012 0.520275 0.853009 O\n0.396827 0.020566 0.397559 O\n0.396631 0.019212 0.893514 O\n0.396027 0.520234 0.396956 O\n0.396506 0.520672 0.896782 O\n0.892928 0.019261 0.397513 O\n0.896183 0.020011 0.897111 O\n0.896085 0.520585 0.397282 O\n0.896092 0.520225 0.897036 O\n0.104298 0.479449 0.103257 O\n0.103971 0.479737 0.602995 O\n0.105112 0.980308 0.104535 O\n0.103843 0.979963 0.602233 O\n0.603955 0.479793 0.103068 O\n0.603895 0.479760 0.602986 O\n0.602726 0.979629 0.102702 O\n0.603731 0.979661 0.602799 O\n0.008301 0.377261 0.287107 O\n0.009968 0.374857 0.788925 O\n0.008302 0.872739 0.287107 O\n0.009969 0.875143 0.788925 O\n0.510032 0.375251 0.289704 O\n0.509594 0.374828 0.789439 O\n0.510032 0.874749 0.289704 O\n0.509594 0.875172 0.789439 O\n0.490044 0.125000 0.211064 O\n0.490345 0.125000 0.710163 O\n0.490275 0.625000 0.210790 O\n0.490237 0.625000 0.710778 O\n0.991994 0.125000 0.213135 O\n0.989420 0.125000 0.710017 O\n0.990215 0.625000 0.210528 O\n0.990317 0.625000 0.710747 O\n0.241004 0.125000 0.036819 O\n0.240396 0.125000 0.539412 O\n0.240353 0.625000 0.039482 O\n0.240253 0.625000 0.539285 O\n0.740526 0.125000 0.039528 O\n0.739465 0.125000 0.540299 O\n0.740165 0.625000 0.039174 O\n0.740319 0.625000 0.539175 O\n0.259568 0.374815 0.460671 O\n0.258938 0.377289 0.962980 O\n0.259569 0.875185 0.460672 O\n0.258939 0.872711 0.962981 O\n0.759953 0.374866 0.460872 O\n0.759440 0.375212 0.960507 O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.294551306226415,
"density_atomic": 0.09098123609899043,
"volume": 1758.6043766861442,
"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
"energy_per_atom": -7.7936701318749995,
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"energy_uncorrected": -1134.3312211,
"band_gap": 0.4087999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
"id": "mp-26121",
"created_at": "2022-09-04T14:48:28.168775Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n10.292364 0.000000 0.000000\n0.000000 5.139345 0.000000\n0.000000 0.020369 6.910981\nLi Mn P O\n4 4 4 16\ndirect\n0.846039 0.196227 0.000796 Li\n0.346039 0.303773 0.499204 Li\n0.653961 0.696227 0.500796 Li\n0.153961 0.803773 0.999204 Li\n0.847459 0.198870 0.499758 Mn\n0.347459 0.301130 0.000242 Mn\n0.652541 0.698870 0.999758 Mn\n0.152541 0.801130 0.500242 Mn\n0.404210 0.805051 0.252894 P\n0.904210 0.694949 0.247106 P\n0.095790 0.305051 0.752894 P\n0.595790 0.194949 0.747106 P\n0.620958 0.895918 0.744824 O\n0.839028 0.819369 0.066564 O\n0.842165 0.806850 0.435936 O\n0.052081 0.755251 0.244702 O\n0.379042 0.104082 0.255176 O\n0.160972 0.180631 0.933436 O\n0.157835 0.193150 0.564064 O\n0.947919 0.244749 0.755298 O\n0.447919 0.255251 0.744702 O\n0.657835 0.306850 0.935936 O\n0.660972 0.319369 0.566564 O\n0.879042 0.395918 0.244824 O\n0.120958 0.604082 0.755176 O\n0.339028 0.680631 0.433436 O\n0.342165 0.693150 0.064064 O\n0.552081 0.744749 0.255298 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8499164634527827,
"density_atomic": 0.07659411857413641,
"volume": 365.56331636479956,
"volume_molar": 7.862406242290122,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -218.45457476,
"energy_per_atom": -7.801949098571429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:18.222000Z",
"spacegroup": 14
},
{
"id": "mp-1517283",
"created_at": "2022-09-04T14:39:05.114072Z",
"structure_string": "Ba1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.090823 -4.090823\n4.090823 0.000000 -4.090823\n4.090823 -4.090823 0.000000\nBa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731074 0.268926 0.268926 O\n0.268926 0.731074 0.731074 O\n0.731074 0.268926 0.731074 O\n0.268926 0.731074 0.268926 O\n0.731074 0.731074 0.268926 O\n0.268926 0.268926 0.731074 O\n",
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"elements": [
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"Dy",
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"O"
],
"chemical_system": "Ba-Ca-Dy-Fe-O",
"density": 5.963870765316253,
"density_atomic": 0.07303616098784853,
"volume": 136.91847798056858,
"volume_molar": 8.245423470439446,
"formula_full": "Ba1 Ca1 Dy1 Fe1 O6",
"formula_reduced": "BaCaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.96519682,
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"updated_at": "2021-11-28T01:34:32.782000Z",
"spacegroup": 216
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{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
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"elements": [
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"Fe",
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"P",
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],
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"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
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"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
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{
"id": "mp-505537",
"created_at": "2022-09-04T14:39:07.329820Z",
"structure_string": "Al3 Co20 B6\n1.0\n0.000000 5.231754 5.231754\n5.231754 0.000000 5.231754\n5.231754 5.231754 0.000000\nAl Co B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.617547 0.147359 0.617547 Co\n0.382453 0.382453 0.852641 Co\n0.852641 0.382453 0.382453 Co\n0.382453 0.382453 0.382453 Co\n0.147359 0.617547 0.617547 Co\n0.617547 0.617547 0.617547 Co\n0.617547 0.617547 0.147359 Co\n0.382453 0.852641 0.382453 Co\n0.659615 0.340385 0.000000 Co\n0.000000 0.340385 0.659615 Co\n0.659615 0.000000 0.000000 Co\n0.000000 0.000000 0.340385 Co\n0.000000 0.000000 0.659615 Co\n0.000000 0.340385 0.000000 Co\n0.659615 0.000000 0.340385 Co\n0.340385 0.000000 0.000000 Co\n0.000000 0.659615 0.000000 Co\n0.340385 0.000000 0.659615 Co\n0.000000 0.659615 0.340385 Co\n0.340385 0.659615 0.000000 Co\n0.276627 0.276627 0.723373 B\n0.276627 0.723373 0.723373 B\n0.723373 0.276627 0.276627 B\n0.276627 0.723373 0.276627 B\n0.723373 0.276627 0.723373 B\n0.723373 0.723373 0.276627 B\n",
"nsites": 29,
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"elements": [
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"Co",
"B"
],
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"density": 7.679284600261892,
"density_atomic": 0.1012572333882055,
"volume": 286.39929247146443,
"volume_molar": 5.947368458026094,
"formula_full": "Al3 Co20 B6",
"formula_reduced": "Al3(Co10B3)2",
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"energy": -201.80768887,
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"updated_at": "2021-11-28T01:34:32.268000Z",
"spacegroup": 225
},
{
"id": "mp-1226956",
"created_at": "2022-09-04T14:39:05.123831Z",
"structure_string": "Cd10 P6 O26\n1.0\n0.000000 0.000000 -6.697285\n-4.780709 -8.280546 0.000000\n-4.780756 8.280574 0.000000\nCd P O\n10 6 26\ndirect\n0.500410 0.666669 0.333336 Cd\n0.000410 0.333331 0.666664 Cd\n0.497776 0.333331 0.666664 Cd\n0.997776 0.666669 0.333336 Cd\n0.746735 0.002624 0.757801 Cd\n0.746735 0.242191 0.244815 Cd\n0.746735 0.755183 0.997370 Cd\n0.246735 0.997376 0.242199 Cd\n0.246735 0.757809 0.755185 Cd\n0.246735 0.244817 0.002630 Cd\n0.747125 0.369909 0.975187 P\n0.747124 0.024815 0.394721 P\n0.747125 0.605276 0.630093 P\n0.247125 0.630091 0.024813 P\n0.247124 0.975185 0.605279 P\n0.247125 0.394724 0.369907 P\n0.747438 0.489064 0.160473 O\n0.747439 0.839526 0.328601 O\n0.747438 0.671407 0.510939 O\n0.247438 0.510936 0.839527 O\n0.247439 0.160474 0.671399 O\n0.247438 0.328593 0.489061 O\n0.559748 0.259949 0.919605 O\n0.559748 0.080385 0.340337 O\n0.559748 0.659655 0.740047 O\n0.059748 0.740051 0.080395 O\n0.059748 0.919615 0.659663 O\n0.059748 0.340345 0.259953 O\n0.430384 0.744877 0.077645 O\n0.430382 0.922364 0.667238 O\n0.430383 0.332768 0.255125 O\n0.930384 0.255123 0.922355 O\n0.930382 0.077636 0.332762 O\n0.930383 0.667232 0.744875 O\n0.751564 0.463126 0.878065 O\n0.751564 0.121944 0.585066 O\n0.751564 0.414934 0.536875 O\n0.251564 0.536874 0.121935 O\n0.251564 0.878056 0.414934 O\n0.251564 0.585066 0.463125 O\n0.740832 0.999999 0.999991 O\n0.240832 0.000001 0.000009 O\n",
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"formula_full": "Cd10 P6 O26",
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"energy": -258.74921267,
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"updated_at": "2021-11-28T01:34:23.304000Z",
"spacegroup": 173
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{
"id": "mp-1225525",
"created_at": "2022-09-04T14:39:05.125106Z",
"structure_string": "Er2 Mn3 Ga1\n1.0\n4.543114 -2.684209 0.000000\n4.543114 2.684209 0.000000\n2.957202 0.000000 4.370334\nEr Mn Ga\n2 3 1\ndirect\n0.623498 0.623498 0.623498 Er\n0.376502 0.376502 0.376502 Er\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"Ga"
],
"chemical_system": "Er-Ga-Mn",
"density": 8.865206509428775,
"density_atomic": 0.05629070176270139,
"volume": 106.58953987274045,
"volume_molar": 10.698286877621259,
"formula_full": "Er2 Mn3 Ga1",
"formula_reduced": "Er2Mn3Ga",
"formula_anonymous": "AB2C3",
"energy": -40.12594282,
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"energy_above_hull": null,
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"energy_uncorrected": -40.12594282,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:40.963000Z",
"spacegroup": 166
},
{
"id": "mp-1173805",
"created_at": "2022-09-04T14:48:28.528101Z",
"structure_string": "Na6 Np2 H10 S4 O25\n1.0\n7.105467 -0.015883 -0.006256\n-0.023026 7.938080 0.026550\n-0.006206 0.142679 10.816349\nNa Np H S O\n6 2 10 4 25\ndirect\n0.001759 0.999475 0.498883 Na\n0.252283 0.995980 0.778848 Na\n0.448736 0.682426 0.049142 Na\n0.502353 0.000563 0.500072 Na\n0.752019 0.011367 0.219678 Na\n0.965682 0.303266 0.968173 Na\n0.253039 0.363978 0.309339 Np\n0.752697 0.633160 0.690056 Np\n0.981527 0.715594 0.330195 H\n0.085934 0.845751 0.245248 H\n0.402682 0.852898 0.256329 H\n0.506419 0.716103 0.336850 H\n0.486531 0.283310 0.669919 H\n0.587982 0.153758 0.755740 H\n0.711767 0.480446 0.966868 H\n0.792909 0.589009 0.073445 H\n0.901536 0.146331 0.746872 H\n0.002386 0.282883 0.664518 H\n0.252947 0.639045 0.597892 S\n0.253020 0.088691 0.099873 S\n0.752853 0.361940 0.406036 S\n0.749512 0.903532 0.903595 S\n0.008240 0.164462 0.689772 O\n0.081434 0.163445 0.161533 O\n0.082436 0.571164 0.662555 O\n0.255852 0.581957 0.468008 O\n0.252473 0.826446 0.599508 O\n0.251516 0.193862 0.429294 O\n0.253306 0.526875 0.185110 O\n0.245250 0.131934 0.967025 O\n0.254234 0.902286 0.120155 O\n0.420487 0.572280 0.666020 O\n0.419912 0.165028 0.162830 O\n0.495777 0.162638 0.687937 O\n0.511425 0.834824 0.311696 O\n0.576969 0.828869 0.842659 O\n0.582308 0.430483 0.343416 O\n0.724280 0.484152 0.058546 O\n0.752157 0.174640 0.402370 O\n0.755486 0.415285 0.537330 O\n0.754704 0.089893 0.884882 O\n0.759038 0.464877 0.812846 O\n0.749996 0.803813 0.570994 O\n0.744966 0.858644 0.036912 O\n0.921912 0.431025 0.340586 O\n0.915279 0.826660 0.840310 O\n0.991590 0.835951 0.312134 O\n",
"nsites": 47,
"nelements": 5,
"elements": [
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"Np",
"H",
"S",
"O"
],
"chemical_system": "H-Na-Np-O-S",
"density": 3.1309753169632137,
"density_atomic": 0.07704265630932673,
"volume": 610.0516551674272,
"volume_molar": 7.816631783594102,
"formula_full": "Na6 Np2 H10 S4 O25",
"formula_reduced": "Na6Np2H10S4O25",
"formula_anonymous": "A2B4C6D10E25",
"energy": -304.42209148,
"energy_per_atom": -6.477065776170213,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -287.24709148,
"band_gap": 0.4959000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.797000Z",
"spacegroup": 1
},
{
"id": "mp-752664",
"created_at": "2022-09-04T14:39:07.364799Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n5.135323 0.000958 -0.001702\n-2.570419 1.481483 7.909760\n2.568231 -4.446103 -0.000741\nLi Co P O\n2 2 2 8\ndirect\n0.162283 0.487448 0.162433 Li\n0.413432 0.239796 0.413324 Li\n0.018667 0.056143 0.018746 Co\n0.556741 0.670308 0.556804 Co\n0.874101 0.622473 0.874097 P\n0.701368 0.103913 0.701373 P\n0.145764 0.555732 0.572021 O\n0.003431 0.170860 0.737869 O\n0.429682 0.170619 0.003425 O\n0.637448 0.911532 0.637167 O\n0.837720 0.555753 0.145805 O\n0.571993 0.555550 0.837663 O\n0.737682 0.170621 0.429684 O\n0.938216 0.814840 0.938117 O\n",
"nsites": 14,
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"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9578458468068654,
"density_atomic": 0.07752029376481681,
"volume": 180.5978708294577,
"volume_molar": 7.76846999350923,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -101.22974617,
"energy_per_atom": -7.2306961549999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -92.45774617,
"band_gap": 2.4001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:30.070000Z",
"spacegroup": 148
},
{
"id": "mp-756652",
"created_at": "2022-09-04T14:39:07.381075Z",
"structure_string": "Co4 P4 O16\n1.0\n5.737084 0.000000 0.000000\n1.158417 6.325419 0.000000\n1.763449 2.310940 8.790196\nCo P O\n4 4 16\ndirect\n0.328197 0.898685 0.805262 Co\n0.789931 0.174133 0.562041 Co\n0.210069 0.825867 0.437959 Co\n0.671803 0.101315 0.194738 Co\n0.816416 0.875816 0.894411 P\n0.668350 0.722931 0.513358 P\n0.331650 0.277069 0.486642 P\n0.183584 0.124184 0.105589 P\n0.629453 0.755828 0.862190 O\n0.070705 0.738230 0.879969 O\n0.249621 0.074548 0.951487 O\n0.842961 0.090812 0.762023 O\n0.858443 0.851230 0.539901 O\n0.417245 0.768063 0.610567 O\n0.761270 0.483759 0.543647 O\n0.393509 0.177013 0.651767 O\n0.606491 0.822987 0.348233 O\n0.238730 0.516241 0.456353 O\n0.582755 0.231937 0.389433 O\n0.141557 0.148770 0.460099 O\n0.157039 0.909188 0.237977 O\n0.750379 0.925452 0.048513 O\n0.929295 0.261770 0.120031 O\n0.370547 0.244172 0.137810 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.204656620444537,
"density_atomic": 0.07523712216962691,
"volume": 318.99146734893,
"volume_molar": 8.004214656725834,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -177.37858552,
"energy_per_atom": -7.390774396666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:33.701000Z",
"spacegroup": 2
},
{
"id": "mp-1233864",
"created_at": "2022-09-04T14:39:05.133198Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.068111656489792,
"density_atomic": 0.07773669075813215,
"volume": 270.1427060400453,
"volume_molar": 7.746844766954548,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
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"updated_at": "2021-11-28T01:34:33.019000Z",
"spacegroup": 1
},
{
"id": "mp-1247212",
"created_at": "2022-09-04T14:39:07.326980Z",
"structure_string": "Sr6 Co6 N10\n1.0\n5.619590 -0.242861 -0.123811\n-0.945487 7.466454 -0.134342\n-1.996785 -3.116549 7.570286\nSr Co N\n6 6 10\ndirect\n0.771961 0.426979 0.596095 Sr\n0.228039 0.573021 0.403905 Sr\n0.666483 0.854993 0.885411 Sr\n0.333517 0.145007 0.114589 Sr\n0.698380 0.685919 0.228555 Sr\n0.301620 0.314081 0.771445 Sr\n0.905874 0.322738 0.986311 Co\n0.094126 0.677262 0.013689 Co\n0.675809 0.976681 0.588071 Co\n0.324191 0.023319 0.411929 Co\n0.083170 0.877659 0.697215 Co\n0.916830 0.122341 0.302785 Co\n0.934599 0.097443 0.809333 N\n0.065401 0.902557 0.190667 N\n0.732031 0.727161 0.554006 N\n0.267969 0.272839 0.445994 N\n0.758716 0.505507 0.912291 N\n0.241284 0.494493 0.087709 N\n0.335913 0.952372 0.605429 N\n0.664087 0.047628 0.394571 N\n0.181446 0.749014 0.843604 N\n0.818554 0.250986 0.156396 N\n",
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"elements": [
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],
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"density": 5.438139346108325,
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"volume": 311.2701700900899,
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"formula_full": "Sr6 Co6 N10",
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"formula_anonymous": "A3B3C5",
"energy": -146.43740756000005,
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"updated_at": "2021-11-28T01:34:27.240000Z",
"spacegroup": 2
}
]
}