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=-nelements&page=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=46",
"results": [
{
"id": "mp-696078",
"created_at": "2022-09-04T14:40:59.028940Z",
"structure_string": "K12 Zr4 H8 S4 O20 F20\n1.0\n16.979859 0.000000 0.000000\n0.000000 6.867246 0.000000\n0.000000 6.659516 8.907905\nK Zr H S O F\n12 4 8 4 20 20\ndirect\n0.167347 0.716939 0.677149 K\n0.332653 0.716939 0.177149 K\n0.832653 0.283061 0.322851 K\n0.667347 0.283061 0.822851 K\n0.384963 0.417153 0.957202 K\n0.115037 0.417153 0.457202 K\n0.615037 0.582847 0.042798 K\n0.884963 0.582847 0.542798 K\n0.382205 0.918930 0.468680 K\n0.117795 0.918930 0.968680 K\n0.617795 0.081070 0.531320 K\n0.882205 0.081070 0.031320 K\n0.692567 0.777163 0.301649 Zr\n0.807433 0.777163 0.801649 Zr\n0.307433 0.222837 0.698351 Zr\n0.192567 0.222837 0.198351 Zr\n0.996830 0.503802 0.799409 H\n0.503170 0.503802 0.299409 H\n0.003170 0.496198 0.200591 H\n0.496830 0.496198 0.700591 H\n0.059653 0.383383 0.923915 H\n0.440347 0.383383 0.423915 H\n0.940347 0.616617 0.076085 H\n0.559653 0.616617 0.576085 H\n0.038991 0.980743 0.326894 S\n0.461009 0.980743 0.826894 S\n0.961009 0.019257 0.673106 S\n0.538991 0.019257 0.173106 S\n0.920439 0.814792 0.677767 O\n0.579561 0.814792 0.177767 O\n0.079561 0.185208 0.322233 O\n0.420439 0.185208 0.822233 O\n0.591951 0.033336 0.278308 O\n0.908049 0.033336 0.778308 O\n0.408049 0.966664 0.721692 O\n0.091951 0.966664 0.221692 O\n0.542350 0.248439 0.020669 O\n0.957650 0.248439 0.520669 O\n0.457650 0.751561 0.979331 O\n0.042350 0.751561 0.479331 O\n0.958190 0.050320 0.270821 O\n0.541810 0.050320 0.770821 O\n0.041810 0.949680 0.729179 O\n0.458190 0.949680 0.229179 O\n0.528282 0.645154 0.638361 O\n0.971718 0.645154 0.138361 O\n0.471718 0.354846 0.361639 O\n0.028282 0.354846 0.861639 O\n0.810286 0.493680 0.782099 F\n0.689714 0.493680 0.282099 F\n0.189714 0.506320 0.217901 F\n0.310286 0.506320 0.717901 F\n0.690192 0.697566 0.804599 F\n0.809808 0.697566 0.304599 F\n0.309808 0.302434 0.195401 F\n0.190192 0.302434 0.695401 F\n0.738871 0.896977 0.417686 F\n0.761129 0.896977 0.917686 F\n0.261129 0.103023 0.582314 F\n0.238871 0.103023 0.082314 F\n0.140991 0.477562 0.990949 F\n0.359009 0.477562 0.490949 F\n0.859009 0.522438 0.009051 F\n0.640991 0.522438 0.509051 F\n0.222762 0.906966 0.400278 F\n0.277238 0.906966 0.900278 F\n0.777238 0.093034 0.599722 F\n0.722762 0.093034 0.099722 F\n",
"nsites": 68,
"nelements": 6,
"elements": [
"K",
"Zr",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-H-K-O-S-Zr",
"density": 2.670334491190051,
"density_atomic": 0.06546612739877603,
"volume": 1038.7050937928452,
"volume_molar": 9.198865121984582,
"formula_full": "K12 Zr4 H8 S4 O20 F20",
"formula_reduced": "K3ZrH2S(OF)5",
"formula_anonymous": "ABC2D3E5F5",
"energy": -414.62394169,
"energy_per_atom": -6.097410907205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.64394169,
"band_gap": 6.031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.991000Z",
"spacegroup": 14
},
{
"id": "mp-772728",
"created_at": "2022-09-04T14:39:43.662083Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.767093 0.000000 0.000000\n-0.095590 8.986282 0.000000\n-0.055992 -0.006896 10.374807\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.245544 0.916694 0.880561 Na\n0.247862 0.917176 0.379266 Na\n0.001201 0.741902 0.623431 Na\n0.498745 0.741043 0.623300 Na\n0.498372 0.741771 0.123884 Na\n0.501628 0.258229 0.876116 Na\n0.501255 0.258957 0.376700 Na\n0.998799 0.258098 0.376569 Na\n0.752138 0.082824 0.620734 Na\n0.754456 0.083306 0.119439 Na\n0.009471 0.731446 0.120624 Li\n0.990529 0.268554 0.879376 Li\n0.751743 0.638627 0.890282 Mn\n0.750900 0.638320 0.388451 Mn\n0.249100 0.361680 0.611549 Mn\n0.248257 0.361373 0.109718 Mn\n0.245959 0.585840 0.852117 P\n0.246880 0.590042 0.349504 P\n0.753120 0.409958 0.650496 P\n0.754041 0.414160 0.147883 P\n0.756915 0.943629 0.868891 C\n0.751492 0.939276 0.366780 C\n0.248508 0.060724 0.633220 C\n0.243085 0.056371 0.131109 C\n0.251784 0.916932 0.644136 O\n0.232809 0.911855 0.140749 O\n0.751617 0.879832 0.981366 O\n0.751238 0.877654 0.480449 O\n0.751213 0.860505 0.765664 O\n0.754742 0.855128 0.264370 O\n0.067544 0.681045 0.896467 O\n0.434833 0.673239 0.895173 O\n0.066285 0.681112 0.395091 O\n0.434287 0.681710 0.388687 O\n0.245891 0.572742 0.702006 O\n0.749674 0.568024 0.590898 O\n0.237062 0.575918 0.198793 O\n0.764336 0.574642 0.091637 O\n0.235664 0.425358 0.908363 O\n0.762938 0.424082 0.801207 O\n0.250326 0.431976 0.409102 O\n0.754109 0.427258 0.297994 O\n0.565713 0.318290 0.611313 O\n0.933715 0.318888 0.604909 O\n0.565167 0.326761 0.104827 O\n0.932456 0.318955 0.103533 O\n0.245258 0.144872 0.735630 O\n0.248787 0.139495 0.234336 O\n0.248762 0.122346 0.519551 O\n0.248383 0.120168 0.018634 O\n0.767191 0.088145 0.859251 O\n0.748216 0.083068 0.355864 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8516546404300724,
"density_atomic": 0.0824216167247246,
"volume": 630.9024509149332,
"volume_molar": 7.30650647161292,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.93568704,
"energy_per_atom": -7.191070904615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.02768704,
"band_gap": 3.3174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.503000Z",
"spacegroup": 2
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-776482",
"created_at": "2022-09-04T14:40:54.210714Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.435069 0.000000 0.000000\n1.873838 9.925222 0.000000\n1.143617 1.676702 10.149127\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.206818 0.191746 0.362540 Li\n0.127065 0.474769 0.300663 Li\n0.463828 0.143676 0.966555 Li\n0.536172 0.856324 0.033445 Li\n0.872935 0.525231 0.699337 Li\n0.793182 0.808254 0.637460 Li\n0.332593 0.666327 0.665219 Mn\n0.667407 0.333673 0.334781 Mn\n0.500000 0.500000 0.000000 Mn\n0.171309 0.831070 0.333480 V\n0.828691 0.168930 0.666520 V\n0.000000 0.000000 0.000000 V\n0.065804 0.304622 0.070116 P\n0.269045 0.364331 0.595330 P\n0.612021 0.031376 0.261937 P\n0.387979 0.968624 0.738063 P\n0.730955 0.635669 0.404670 P\n0.934196 0.695378 0.929884 P\n0.173402 0.764956 0.105459 H\n0.165349 0.897907 0.562750 H\n0.500682 0.562986 0.232045 H\n0.499318 0.437014 0.767955 H\n0.834651 0.102093 0.437250 H\n0.826598 0.235044 0.894541 H\n0.117493 0.147604 0.073356 O\n0.021274 0.336590 0.211759 O\n0.022855 0.321635 0.667369 O\n0.159627 0.035187 0.656276 O\n0.156605 0.631018 0.014969 O\n0.320168 0.348220 0.000896 O\n0.193827 0.853615 0.128932 O\n0.335220 0.000496 0.882280 O\n0.313111 0.330146 0.454502 O\n0.224798 0.522256 0.590150 O\n0.140239 0.809829 0.540314 O\n0.563514 0.188490 0.257661 O\n0.477000 0.474284 0.210365 O\n0.499088 0.299483 0.677603 O\n0.364775 0.986268 0.328940 O\n0.635225 0.013732 0.671060 O\n0.500912 0.700517 0.322397 O\n0.523000 0.525716 0.789635 O\n0.436486 0.811510 0.742339 O\n0.859761 0.190171 0.459686 O\n0.775202 0.477744 0.409850 O\n0.686889 0.669854 0.545498 O\n0.664780 0.999504 0.117720 O\n0.806173 0.146385 0.871068 O\n0.679832 0.651780 0.999104 O\n0.843395 0.368982 0.985031 O\n0.840373 0.964813 0.343724 O\n0.977145 0.678365 0.332631 O\n0.978726 0.663410 0.788241 O\n0.882507 0.852396 0.926644 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.127518222723946,
"density_atomic": 0.09863244098244724,
"volume": 547.4872107201516,
"volume_molar": 6.1056389764009875,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.46682406,
"energy_per_atom": -7.360496741851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.75282406,
"band_gap": 0.2440999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.658000Z",
"spacegroup": 2
},
{
"id": "mp-1210892",
"created_at": "2022-09-04T14:40:58.471807Z",
"structure_string": "Na2 Mg2 Al10 P8 H20 O48\n1.0\n2.541291 12.623471 0.000000\n-2.541291 12.623471 0.000000\n0.000000 4.867710 12.670886\nNa Mg Al P H O\n2 2 10 8 20 48\ndirect\n0.866269 0.133731 0.250000 Na\n0.133731 0.866269 0.750000 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.639366 0.077660 0.353694 Al\n0.360634 0.922340 0.646306 Al\n0.922340 0.360634 0.146306 Al\n0.077660 0.639366 0.853694 Al\n0.826012 0.869930 0.110969 Al\n0.173988 0.130070 0.889031 Al\n0.130070 0.173989 0.389031 Al\n0.869930 0.826012 0.610969 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.363533 0.797940 0.102441 P\n0.636467 0.202060 0.897559 P\n0.202060 0.636467 0.397559 P\n0.797940 0.363533 0.602441 P\n0.483984 0.946808 0.172612 P\n0.516016 0.053192 0.827388 P\n0.053192 0.516016 0.327388 P\n0.946808 0.483984 0.672612 P\n0.430549 0.278713 0.198524 H\n0.569451 0.721287 0.801476 H\n0.721287 0.569451 0.301476 H\n0.278713 0.430549 0.698524 H\n0.541703 0.446380 0.099553 H\n0.458297 0.553620 0.900447 H\n0.553620 0.458297 0.400447 H\n0.446380 0.541703 0.599553 H\n0.658600 0.209960 0.146951 H\n0.341400 0.790040 0.853049 H\n0.790040 0.341400 0.353049 H\n0.209960 0.658600 0.646951 H\n0.182296 0.666763 0.114170 H\n0.817704 0.333237 0.885830 H\n0.333237 0.817704 0.385830 H\n0.666763 0.182296 0.614170 H\n0.549635 0.771478 0.468496 H\n0.450365 0.228522 0.531504 H\n0.228522 0.450365 0.031504 H\n0.771478 0.549635 0.968496 H\n0.257531 0.782971 0.097500 O\n0.742469 0.217029 0.902500 O\n0.217029 0.742469 0.402500 O\n0.782971 0.257531 0.597500 O\n0.700489 0.693892 0.117808 O\n0.299511 0.306108 0.882192 O\n0.306108 0.299511 0.382192 O\n0.693892 0.700489 0.617808 O\n0.585854 0.162901 0.009977 O\n0.414146 0.837099 0.990023 O\n0.837099 0.414146 0.490023 O\n0.162901 0.585854 0.509977 O\n0.798517 0.051567 0.562004 O\n0.201483 0.948433 0.437996 O\n0.948433 0.201483 0.937996 O\n0.051567 0.798517 0.062004 O\n0.432124 0.915940 0.289225 O\n0.567876 0.084060 0.710775 O\n0.084060 0.567876 0.210775 O\n0.915940 0.432124 0.789225 O\n0.621376 0.119708 0.206853 O\n0.378624 0.880292 0.793147 O\n0.880292 0.378624 0.293147 O\n0.119708 0.621376 0.706853 O\n0.466306 0.371638 0.342784 O\n0.533694 0.628362 0.657216 O\n0.628362 0.533694 0.157216 O\n0.371638 0.466306 0.842784 O\n0.707041 0.248515 0.107040 O\n0.292959 0.751485 0.892960 O\n0.751485 0.292959 0.392960 O\n0.248515 0.707041 0.607040 O\n0.216736 0.199642 0.118533 O\n0.783264 0.800358 0.881467 O\n0.800358 0.783264 0.381467 O\n0.199642 0.216736 0.618533 O\n0.618275 0.041849 0.511941 O\n0.381725 0.958151 0.488059 O\n0.958151 0.381725 0.988059 O\n0.041849 0.618275 0.011941 O\n0.585124 0.968512 0.161288 O\n0.414876 0.031488 0.838712 O\n0.031488 0.414876 0.338712 O\n0.968512 0.585124 0.661288 O\n0.149226 0.034089 0.168959 O\n0.850774 0.965911 0.831041 O\n0.965911 0.850774 0.331041 O\n0.034089 0.149226 0.668959 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mg-Na-O-P",
"density": 2.860274944971568,
"density_atomic": 0.11070630229106244,
"volume": 812.9618471347488,
"volume_molar": 5.4397451955056235,
"formula_full": "Na2 Mg2 Al10 P8 H20 O48",
"formula_reduced": "NaMgAl5P4(H5O12)2",
"formula_anonymous": "ABC4D5E10F24",
"energy": -617.25514859,
"energy_per_atom": -6.858390539888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.27914859,
"band_gap": 5.45,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.812000Z",
"spacegroup": 15
},
{
"id": "mp-866302",
"created_at": "2022-09-04T14:43:12.988352Z",
"structure_string": "Ba2 Na2 P6 H6 N6 O12\n1.0\n5.251311 5.464696 0.000000\n-5.251311 5.464696 0.000000\n0.000000 3.450221 7.213240\nBa Na P H N O\n2 2 6 6 6 12\ndirect\n0.568817 0.568817 0.696579 Ba\n0.431183 0.431183 0.303421 Ba\n0.817983 0.182017 0.500000 Na\n0.182017 0.817983 0.500000 Na\n0.656623 0.939433 0.234848 P\n0.060567 0.343377 0.765152 P\n0.343377 0.060567 0.765152 P\n0.939433 0.656623 0.234848 P\n0.799771 0.799771 0.913499 P\n0.200229 0.200229 0.086501 P\n0.935531 0.935531 0.292906 H\n0.064469 0.064469 0.707094 H\n0.741167 0.102429 0.917979 H\n0.897571 0.258833 0.082021 H\n0.258833 0.897571 0.082021 H\n0.102429 0.741167 0.917979 H\n0.713386 0.968211 0.006724 N\n0.031789 0.286614 0.993276 N\n0.286614 0.031789 0.993276 N\n0.968211 0.713386 0.006724 N\n0.837154 0.837154 0.305843 N\n0.162846 0.162846 0.694157 N\n0.648005 0.129271 0.260544 O\n0.870729 0.351995 0.739456 O\n0.351995 0.870729 0.739456 O\n0.129271 0.648005 0.260544 O\n0.493792 0.794826 0.338709 O\n0.205174 0.506208 0.661290 O\n0.506208 0.205174 0.661290 O\n0.794826 0.493792 0.338709 O\n0.647621 0.647621 0.975539 O\n0.352379 0.352379 0.024461 O\n0.888172 0.888172 0.705226 O\n0.111828 0.111828 0.294774 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Ba",
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-Na-O-P",
"density": 3.162917956008466,
"density_atomic": 0.0821267794156837,
"volume": 413.9940740633382,
"volume_molar": 7.332737022986141,
"formula_full": "Ba2 Na2 P6 H6 N6 O12",
"formula_reduced": "BaNaP3H3(NO2)3",
"formula_anonymous": "ABC3D3E3F6",
"energy": -235.09127331,
"energy_per_atom": -6.914449214999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.68127331,
"band_gap": 4.8274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.186000Z",
"spacegroup": 12
},
{
"id": "mp-1178081",
"created_at": "2022-09-04T14:40:59.184785Z",
"structure_string": "Li12 Mn3 Co1 P4 C4 O28\n1.0\n6.587800 0.000000 0.000000\n0.000000 8.532466 0.000000\n0.000000 0.785992 9.973890\nLi Mn Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.908067 0.619479 Li\n0.000000 0.905095 0.119309 Li\n0.223394 0.726849 0.877010 Li\n0.776606 0.726849 0.877010 Li\n0.223309 0.725861 0.376337 Li\n0.776691 0.725861 0.376337 Li\n0.724629 0.272950 0.622296 Li\n0.275371 0.272950 0.622296 Li\n0.725154 0.273758 0.124409 Li\n0.274846 0.273758 0.124409 Li\n0.500000 0.093263 0.880260 Li\n0.500000 0.092251 0.379770 Li\n0.500000 0.659362 0.611255 Mn\n0.500000 0.659502 0.111138 Mn\n0.000000 0.340027 0.888783 Mn\n0.000000 0.334756 0.397071 Co\n0.000000 0.590277 0.637232 P\n0.000000 0.586999 0.141148 P\n0.500000 0.409465 0.860565 P\n0.500000 0.410015 0.359717 P\n0.500000 0.967086 0.648565 C\n0.500000 0.967029 0.148635 C\n0.000000 0.032797 0.851557 C\n0.000000 0.037735 0.351142 C\n0.500000 0.930075 0.525789 O\n0.000000 0.886694 0.821843 O\n0.500000 0.929905 0.025841 O\n0.500000 0.855622 0.745747 O\n0.000000 0.891705 0.321781 O\n0.500000 0.855656 0.245923 O\n0.184089 0.690520 0.584128 O\n0.815911 0.690520 0.584128 O\n0.183426 0.688977 0.088121 O\n0.816574 0.688977 0.088121 O\n0.500000 0.579577 0.905337 O\n0.000000 0.575525 0.794034 O\n0.500000 0.579779 0.405249 O\n0.000000 0.568672 0.298352 O\n0.500000 0.422904 0.703562 O\n0.000000 0.420757 0.590639 O\n0.500000 0.422828 0.202964 O\n0.000000 0.420211 0.090928 O\n0.316076 0.309927 0.914648 O\n0.683924 0.309927 0.914648 O\n0.686103 0.311561 0.413980 O\n0.313897 0.311561 0.413980 O\n0.000000 0.144138 0.754233 O\n0.500000 0.113064 0.677978 O\n0.000000 0.150850 0.255550 O\n0.000000 0.069479 0.974300 O\n0.500000 0.112938 0.178123 O\n0.000000 0.075087 0.474342 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Mn-O-P",
"density": 2.7455586287513754,
"density_atomic": 0.09275210981133597,
"volume": 560.6341473608686,
"volume_molar": 6.4927264428264095,
"formula_full": "Li12 Mn3 Co1 P4 C4 O28",
"formula_reduced": "Li12Mn3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -378.77885727,
"energy_per_atom": -7.284208793653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.90085727,
"band_gap": 2.0535,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.640000Z",
"spacegroup": 6
},
{
"id": "mp-557580",
"created_at": "2022-09-04T14:43:15.254840Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n0.000000 9.449443 11.956859\n3.273833 0.000000 11.956859\n3.273833 9.449443 0.000000\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.015169 0.984831 0.984831 Cd\n0.181994 0.435631 0.522378 Hg\n0.564369 0.818006 0.140004 Hg\n0.477622 0.140004 0.818006 Hg\n0.859996 0.522378 0.435631 Hg\n0.674584 0.474405 0.072334 C\n0.525595 0.325416 0.221323 C\n0.778677 0.072334 0.474405 C\n0.241502 0.533853 0.758498 C\n0.466147 0.758498 0.533853 C\n0.927666 0.221323 0.325416 C\n0.461516 0.725423 0.166020 S\n0.274577 0.538484 0.352959 S\n0.833980 0.352959 0.538484 S\n0.304362 0.350545 0.695638 S\n0.649455 0.695638 0.350545 S\n0.647041 0.166020 0.725423 S\n0.392167 0.012680 0.915021 Br\n0.084979 0.319868 0.607833 Br\n0.987320 0.607833 0.319868 Br\n0.680132 0.915021 0.012680 Br\n0.197728 0.663802 0.802272 N\n0.822605 0.295271 0.005865 N\n0.994135 0.123742 0.177395 N\n0.876258 0.005865 0.295271 N\n0.336198 0.802272 0.663802 N\n0.704729 0.177395 0.123742 N\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Cd",
"Hg",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-Hg-N-S",
"density": 3.552938074303383,
"density_atomic": 0.036496727832239055,
"volume": 739.7923486211768,
"volume_molar": 16.500495024324884,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
"formula_anonymous": "AB4C4D6E6F6",
"energy": -143.98511835,
"energy_per_atom": -5.332782161111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.66511835,
"band_gap": 1.9085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.092000Z",
"spacegroup": 42
},
{
"id": "mp-542264",
"created_at": "2022-09-04T14:41:02.217926Z",
"structure_string": "Ba2 Na2 Ce4 C8 O24 F2\n1.0\n2.574139 -4.458540 0.000000\n2.574139 4.458540 0.000000\n0.000000 0.000000 23.187470\nBa Na Ce C O F\n2 2 4 8 24 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.353117 Ce\n0.666667 0.333333 0.853117 Ce\n0.666667 0.333333 0.646883 Ce\n0.333333 0.666667 0.146883 Ce\n0.000000 0.000000 0.677397 C\n0.000000 0.000000 0.177397 C\n0.000000 0.000000 0.322603 C\n0.000000 0.000000 0.822603 C\n0.666667 0.333333 0.432987 C\n0.333333 0.666667 0.932987 C\n0.333333 0.666667 0.567013 C\n0.666667 0.333333 0.067013 C\n0.145182 0.290364 0.676117 O\n0.854818 0.145182 0.176117 O\n0.290364 0.145182 0.176117 O\n0.709636 0.854818 0.676117 O\n0.145182 0.854818 0.676117 O\n0.854818 0.709636 0.323883 O\n0.854818 0.145182 0.323883 O\n0.854818 0.709636 0.176117 O\n0.290364 0.145182 0.323883 O\n0.709636 0.854818 0.823883 O\n0.145182 0.290364 0.823883 O\n0.145182 0.854818 0.823883 O\n0.521109 0.042218 0.434332 O\n0.478891 0.521109 0.934332 O\n0.042218 0.521109 0.934332 O\n0.957782 0.478891 0.434332 O\n0.521109 0.478891 0.434332 O\n0.478891 0.957782 0.565668 O\n0.478891 0.521109 0.565668 O\n0.478891 0.957782 0.934332 O\n0.042218 0.521109 0.565668 O\n0.957782 0.478891 0.065668 O\n0.521109 0.042218 0.065668 O\n0.521109 0.478891 0.065668 O\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ce",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Ce-F-Na-O",
"density": 4.365260612629082,
"density_atomic": 0.07891167607856145,
"volume": 532.2406275870558,
"volume_molar": 7.631495184571403,
"formula_full": "Ba2 Na2 Ce4 C8 O24 F2",
"formula_reduced": "BaNaCe2C4O12F",
"formula_anonymous": "ABCD2E4F12",
"energy": -340.10419209,
"energy_per_atom": -8.097718859285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.69219209,
"band_gap": 0.1565000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9963734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.501000Z",
"spacegroup": 194
},
{
"id": "mp-561491",
"created_at": "2022-09-04T14:43:16.359948Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n4.586468 2.675215 0.000000\n-4.586468 2.675215 0.000000\n0.000000 2.053040 10.224546\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.334018 0.665982 0.500000 Mg\n0.665982 0.334018 0.500000 Mg\n0.911040 0.251227 0.772605 Si\n0.748773 0.088960 0.227395 Si\n0.251227 0.911040 0.772605 Si\n0.088960 0.748773 0.227395 Si\n0.322397 0.958959 0.616538 O\n0.051958 0.051958 0.829106 O\n0.060678 0.555511 0.838742 O\n0.939322 0.444489 0.161258 O\n0.677603 0.041041 0.383462 O\n0.948042 0.948042 0.170894 O\n0.958959 0.322397 0.616538 O\n0.444489 0.939322 0.161258 O\n0.041041 0.677603 0.383462 O\n0.555511 0.060678 0.838742 O\n0.405259 0.405259 0.392595 F\n0.594741 0.594741 0.607405 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Na",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-K-Mg-Na-O-Si",
"density": 2.786454496883493,
"density_atomic": 0.07971111942925588,
"volume": 250.90602344068355,
"volume_molar": 7.554956953458279,
"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
"formula_reduced": "KNaMg2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -145.15664983000002,
"energy_per_atom": -7.257832491500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.36264983,
"band_gap": 5.2575,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.804000Z",
"spacegroup": 12
},
{
"id": "mp-1233873",
"created_at": "2022-09-04T14:40:52.459649Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.347233 -0.008626 -2.064302\n-0.746717 7.736186 -1.357712\n0.626638 0.127835 10.131666\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.704358 0.098449 0.720722 K\n0.295642 0.901551 0.279278 K\n0.000000 0.000000 0.000000 Mg\n0.656281 0.292692 0.338067 Fe\n0.343719 0.707308 0.661933 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.667713 0.691254 0.496923 P\n0.332287 0.308746 0.503077 P\n0.274629 0.076891 0.868867 P\n0.725371 0.923109 0.131133 P\n0.078270 0.593782 0.847819 P\n0.921730 0.406218 0.152181 P\n0.702651 0.502527 0.483482 O\n0.297349 0.497473 0.516518 O\n0.825190 0.811668 0.493711 O\n0.174810 0.188332 0.506289 O\n0.634488 0.056249 0.212267 O\n0.365512 0.943751 0.787733 O\n0.374515 0.250923 0.908174 O\n0.625485 0.749077 0.091826 O\n0.932633 0.935192 0.169342 O\n0.067367 0.064808 0.830658 O\n0.887008 0.351035 0.278394 O\n0.112992 0.648965 0.721606 O\n0.782924 0.426890 0.031105 O\n0.217076 0.573110 0.968895 O\n0.420674 0.236542 0.385584 O\n0.579326 0.763458 0.614416 O\n0.794020 0.164977 0.480489 F\n0.205980 0.835023 0.519511 F\n0.529030 0.398267 0.188919 F\n0.470970 0.601733 0.811081 F\n0.721149 0.997728 0.978562 F\n0.278851 0.002272 0.021438 F\n0.932017 0.438098 0.801443 F\n0.067983 0.561902 0.198557 F\n0.478861 0.297560 0.638858 F\n0.521139 0.702440 0.361142 F\n0.049563 0.264374 0.094294 F\n0.950437 0.735626 0.905706 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.815235944377072,
"density_atomic": 0.069810870402288,
"volume": 587.3010859732276,
"volume_molar": 8.626365385930825,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -280.34165547,
"energy_per_atom": -6.8376013529268285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.78165547,
"band_gap": 1.8506,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.959000Z",
"spacegroup": 2
},
{
"id": "mp-755968",
"created_at": "2022-09-04T14:39:45.275810Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n8.950191 0.187597 -0.001094\n0.134167 5.224011 -0.001337\n-0.000821 -0.001795 6.698875\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.261597 0.254834 0.005600 Na\n0.261727 0.255055 0.494167 Na\n0.733111 0.738858 0.504663 Na\n0.733251 0.739130 0.995794 Na\n0.915937 0.232083 0.750065 Na\n0.104138 0.768622 0.250144 Li\n0.346175 0.776835 0.749956 Fe\n0.648094 0.218081 0.249982 Fe\n0.408695 0.711155 0.249900 P\n0.584635 0.280266 0.749928 P\n0.056413 0.718699 0.750064 C\n0.951599 0.294033 0.250059 C\n0.084592 0.382437 0.250029 O\n0.114102 0.943203 0.750012 O\n0.147072 0.515574 0.749912 O\n0.309197 0.790525 0.065904 O\n0.309050 0.790401 0.433807 O\n0.432727 0.152229 0.749905 O\n0.437275 0.414586 0.249726 O\n0.558580 0.577973 0.749980 O\n0.559709 0.842942 0.250158 O\n0.681207 0.199581 0.563498 O\n0.681278 0.199753 0.936352 O\n0.835853 0.457464 0.250094 O\n0.930679 0.049160 0.250045 O\n0.913308 0.696521 0.750256 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.883211678850502,
"density_atomic": 0.083055610141256,
"volume": 313.04327252284054,
"volume_molar": 7.250733273475332,
"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -183.50797178,
"energy_per_atom": -7.057998914615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.37797178,
"band_gap": 3.5831,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.853000Z",
"spacegroup": 6
}
]
}