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=total_magnetization&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=26",
"results": [
{
"id": "mp-604486",
"created_at": "2022-09-04T14:39:07.476710Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8482520293472977,
"density_atomic": 0.10813285781901827,
"volume": 998.7713464556663,
"volume_molar": 5.5692052179729155,
"formula_full": "Li4 B12 H72 N20",
"formula_reduced": "LiB3H18N5",
"formula_anonymous": "AB3C5D18",
"energy": -541.0029288100001,
"energy_per_atom": -5.009286377870371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.78292881,
"band_gap": 3.3036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.647000Z",
"spacegroup": 14
},
{
"id": "mp-1233607",
"created_at": "2022-09-04T14:39:14.309311Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.424867 0.164983 -2.888169\n-2.532682 9.565303 -1.744844\n-0.366008 -0.569116 9.901206\nSr Mg Te O\n6 1 8 22\ndirect\n0.279552 0.004514 0.147775 Sr\n0.711386 0.938011 0.884174 Sr\n0.822778 0.050476 0.335455 Sr\n0.145192 0.882255 0.692804 Sr\n0.323417 0.547472 0.608731 Sr\n0.677966 0.495099 0.342987 Sr\n0.276337 0.192393 0.612403 Mg\n0.057462 0.305521 0.236769 Te\n0.915173 0.627678 0.768611 Te\n0.017048 0.194086 0.812054 Te\n0.974338 0.751781 0.229230 Te\n0.440658 0.687198 0.033432 Te\n0.559629 0.307569 0.934940 Te\n0.492863 0.822328 0.463754 Te\n0.629293 0.276044 0.575135 Te\n0.001185 0.593503 0.614586 O\n0.992501 0.461750 0.322651 O\n0.431409 0.632054 0.349738 O\n0.586912 0.461449 0.555119 O\n0.820030 0.169552 0.122336 O\n0.158417 0.761979 0.923098 O\n0.758616 0.106799 0.741542 O\n0.277211 0.879826 0.338179 O\n0.401561 0.803299 0.610444 O\n0.591007 0.190470 0.364902 O\n0.036311 0.111601 0.625590 O\n0.962040 0.842866 0.410708 O\n0.459300 0.326742 0.076293 O\n0.484601 0.722819 0.870839 O\n0.524965 0.877209 0.161319 O\n0.425342 0.117384 0.800645 O\n0.935370 0.897554 0.135254 O\n0.095245 0.058811 0.912337 O\n0.140521 0.240454 0.415029 O\n0.807431 0.773069 0.710856 O\n0.689853 0.640262 0.138748 O\n0.391525 0.379075 0.781258 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.655806317687524,
"density_atomic": 0.05395239810915097,
"volume": 685.7897201370992,
"volume_molar": 11.161951963315184,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.65565253,
"energy_per_atom": -6.1528554737837835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.54165253,
"band_gap": 1.8441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.504000Z",
"spacegroup": 1
},
{
"id": "mp-557626",
"created_at": "2022-09-04T14:39:07.799526Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Gd",
"Ti",
"O"
],
"chemical_system": "Gd-O-Ti",
"density": 6.4609233834758495,
"density_atomic": 0.07036483993871652,
"volume": 454.77258283924255,
"volume_molar": 8.558451586395872,
"formula_full": "Gd8 Ti4 O20",
"formula_reduced": "Gd2TiO5",
"formula_anonymous": "AB2C5",
"energy": -365.65820978,
"energy_per_atom": -11.426819055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.91820978,
"band_gap": 2.8111000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.925000Z",
"spacegroup": 62
},
{
"id": "mp-1031564",
"created_at": "2022-09-04T14:39:12.545737Z",
"structure_string": "Mg6 Cd1 Sn1 O8\n1.0\n9.036811 0.000000 0.000000\n0.000000 4.517613 0.000000\n0.000000 0.000000 4.517613\nMg Cd Sn O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257044 -0.000000 0.500000 Mg\n0.742956 0.000000 0.500000 Mg\n0.257044 0.500000 -0.000000 Mg\n0.742956 0.500000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Cd\n0.000000 0.000000 -0.000000 Sn\n0.252455 -0.000000 -0.000000 O\n0.747545 0.000000 0.000000 O\n0.249370 0.500000 0.500000 O\n0.750630 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.54633001243777,
"density_atomic": 0.08675344592599933,
"volume": 184.43071429863429,
"volume_molar": 6.941673262335753,
"formula_full": "Mg6 Cd1 Sn1 O8",
"formula_reduced": "Mg6CdSnO8",
"formula_anonymous": "ABC6D8",
"energy": -92.59511513,
"energy_per_atom": -5.787194695625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.09911513,
"band_gap": 3.4587000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.103000Z",
"spacegroup": 123
},
{
"id": "mp-652068",
"created_at": "2022-09-04T14:39:47.217937Z",
"structure_string": "K16 S32 N16 O64 F32\n1.0\n12.177711 0.000000 0.000000\n0.000000 14.267658 0.000000\n0.000000 0.000000 14.619302\nK S N O F\n16 32 16 64 32\ndirect\n0.004256 0.340242 0.552934 K\n0.128111 0.891302 0.220403 K\n0.628111 0.108698 0.279597 K\n0.871889 0.608698 0.720403 K\n0.495744 0.340242 0.052934 K\n0.004256 0.840242 0.947066 K\n0.628111 0.608698 0.220403 K\n0.128111 0.391302 0.279597 K\n0.504256 0.159758 0.552934 K\n0.495744 0.840242 0.447066 K\n0.504256 0.659758 0.947066 K\n0.371889 0.891302 0.720403 K\n0.995744 0.659758 0.447066 K\n0.371889 0.391302 0.779597 K\n0.995744 0.159758 0.052934 K\n0.871889 0.108698 0.779597 K\n0.298825 0.638360 0.326842 S\n0.798825 0.361640 0.173158 S\n0.350532 0.051674 0.340544 S\n0.850532 0.448326 0.340544 S\n0.681583 0.625230 0.529871 S\n0.318417 0.374770 0.470129 S\n0.318417 0.874770 0.029871 S\n0.025224 0.333470 0.835224 S\n0.798825 0.861640 0.326842 S\n0.181583 0.874770 0.529871 S\n0.649468 0.448326 0.840544 S\n0.201175 0.138360 0.673158 S\n0.974776 0.166530 0.335224 S\n0.181583 0.374770 0.970129 S\n0.149468 0.551674 0.659456 S\n0.850532 0.948326 0.159456 S\n0.474776 0.833470 0.164776 S\n0.149468 0.051674 0.840544 S\n0.649468 0.948326 0.659456 S\n0.701175 0.861640 0.826842 S\n0.201175 0.638360 0.826842 S\n0.818417 0.625230 0.029871 S\n0.298825 0.138360 0.173158 S\n0.525224 0.666530 0.664776 S\n0.681583 0.125230 0.970129 S\n0.025224 0.833470 0.664776 S\n0.474776 0.333470 0.335224 S\n0.350532 0.551674 0.159456 S\n0.974776 0.666530 0.164776 S\n0.525224 0.166530 0.835224 S\n0.701175 0.361640 0.673158 S\n0.818417 0.125230 0.470129 S\n0.616027 0.894275 0.750080 N\n0.645527 0.639229 0.633469 N\n0.854473 0.139229 0.366531 N\n0.616027 0.394275 0.749920 N\n0.116027 0.105725 0.749920 N\n0.383973 0.605725 0.250080 N\n0.883973 0.894275 0.250080 N\n0.883973 0.394275 0.249920 N\n0.383973 0.105725 0.249920 N\n0.645527 0.139229 0.866531 N\n0.145527 0.860771 0.633469 N\n0.145527 0.360771 0.866531 N\n0.354473 0.860771 0.133469 N\n0.854473 0.639229 0.133469 N\n0.116027 0.605725 0.750080 N\n0.354473 0.360771 0.366531 N\n0.727623 0.022997 0.667939 O\n0.549490 0.966704 0.609104 O\n0.299078 0.886407 0.529812 O\n0.022755 0.327091 0.737469 O\n0.867351 0.185952 0.537114 O\n0.791611 0.424222 0.655474 O\n0.272377 0.977003 0.332061 O\n0.299078 0.386407 0.970188 O\n0.632649 0.685952 0.462886 O\n0.291611 0.575778 0.844526 O\n0.799078 0.613593 0.529812 O\n0.200922 0.886407 0.029812 O\n0.450510 0.533296 0.109104 O\n0.522755 0.672909 0.762531 O\n0.791611 0.924222 0.844526 O\n0.527926 0.260198 0.386626 O\n0.799078 0.113593 0.970188 O\n0.141571 0.678195 0.901279 O\n0.358429 0.178195 0.098721 O\n0.132649 0.814048 0.462886 O\n0.641571 0.321805 0.598721 O\n0.022755 0.827091 0.762531 O\n0.227623 0.977003 0.832061 O\n0.549490 0.466704 0.890896 O\n0.049490 0.033296 0.890896 O\n0.772377 0.022997 0.167939 O\n0.272377 0.477003 0.167939 O\n0.708389 0.924222 0.344526 O\n0.358429 0.678195 0.401279 O\n0.477245 0.827091 0.262531 O\n0.708389 0.424222 0.155474 O\n0.950510 0.966704 0.109104 O\n0.141571 0.178195 0.598721 O\n0.367351 0.814048 0.962886 O\n0.972074 0.760198 0.613374 O\n0.977245 0.672909 0.262531 O\n0.641571 0.821805 0.901279 O\n0.977245 0.172909 0.237469 O\n0.772377 0.522997 0.332061 O\n0.027926 0.239802 0.386626 O\n0.858429 0.321805 0.098721 O\n0.027926 0.739802 0.113374 O\n0.522755 0.172909 0.737469 O\n0.858429 0.821805 0.401279 O\n0.477245 0.327091 0.237469 O\n0.867351 0.685952 0.962886 O\n0.450510 0.033296 0.390896 O\n0.367351 0.314048 0.537114 O\n0.972074 0.260198 0.886626 O\n0.200922 0.386407 0.470188 O\n0.632649 0.185952 0.037114 O\n0.472074 0.239802 0.886626 O\n0.727623 0.522997 0.832061 O\n0.472074 0.739802 0.613374 O\n0.700922 0.113593 0.470188 O\n0.700922 0.613593 0.029812 O\n0.208389 0.575778 0.344526 O\n0.227623 0.477003 0.667939 O\n0.049490 0.533296 0.609104 O\n0.950510 0.466704 0.390896 O\n0.132649 0.314048 0.037114 O\n0.208389 0.075778 0.155474 O\n0.527926 0.760198 0.113374 O\n0.291611 0.075778 0.655474 O\n0.738954 0.272031 0.222487 F\n0.761046 0.272031 0.722487 F\n0.366345 0.476643 0.493729 F\n0.454361 0.073466 0.857994 F\n0.866345 0.523357 0.006271 F\n0.045639 0.573466 0.142006 F\n0.954361 0.426534 0.857994 F\n0.954361 0.926534 0.642006 F\n0.366345 0.976643 0.006271 F\n0.633655 0.523357 0.506271 F\n0.238954 0.227969 0.222487 F\n0.289156 0.130368 0.401372 F\n0.261046 0.227969 0.722487 F\n0.761046 0.772031 0.777513 F\n0.545639 0.926534 0.142006 F\n0.454361 0.573466 0.642006 F\n0.738954 0.772031 0.277513 F\n0.789156 0.369632 0.401372 F\n0.710844 0.869632 0.598628 F\n0.210844 0.630368 0.598628 F\n0.866345 0.023357 0.493729 F\n0.238954 0.727969 0.277513 F\n0.710844 0.369632 0.901372 F\n0.045639 0.073466 0.357994 F\n0.289156 0.630368 0.098628 F\n0.261046 0.727969 0.777513 F\n0.133655 0.476643 0.993729 F\n0.210844 0.130368 0.901372 F\n0.789156 0.869632 0.098628 F\n0.545639 0.426534 0.357994 F\n0.133655 0.976643 0.506271 F\n0.633655 0.023357 0.993729 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-S",
"density": 2.2930994836325214,
"density_atomic": 0.0629904906401762,
"volume": 2540.065942873444,
"volume_molar": 9.56039665479125,
"formula_full": "K16 S32 N16 O64 F32",
"formula_reduced": "KS2N(O2F)2",
"formula_anonymous": "ABC2D2E4",
"energy": -944.37389105,
"energy_per_atom": -5.9023368190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.84589105,
"band_gap": 5.4398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.433000Z",
"spacegroup": 61
},
{
"id": "mp-1519658",
"created_at": "2022-09-04T14:39:30.337672Z",
"structure_string": "K1 Ca1 Hf1 Sb1 O6\n1.0\n0.000000 -4.055471 -4.055471\n4.055471 0.000000 -4.055471\n4.055471 -4.055471 0.000000\nK Ca Hf Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sb\n0.745633 0.254367 0.254367 O\n0.254367 0.745633 0.745633 O\n0.745633 0.254367 0.745633 O\n0.254367 0.745633 0.254367 O\n0.745633 0.745633 0.254367 O\n0.254367 0.254367 0.745633 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Hf",
"Sb",
"O"
],
"chemical_system": "Ca-Hf-K-O-Sb",
"density": 5.9180021063371235,
"density_atomic": 0.07496285245667643,
"volume": 133.39940613625046,
"volume_molar": 8.03350001052908,
"formula_full": "K1 Ca1 Hf1 Sb1 O6",
"formula_reduced": "KCaHfSbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.62842878,
"energy_per_atom": -7.562842878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.50642878,
"band_gap": 3.3114,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.259000Z",
"spacegroup": 216
},
{
"id": "mp-689684",
"created_at": "2022-09-04T14:39:27.414259Z",
"structure_string": "P8 O20\n1.0\n8.185413 0.000000 0.000000\n0.278153 8.216536 0.000000\n0.003494 0.061496 8.470937\nP O\n8 20\ndirect\n0.015419 0.271814 0.023617 P\n0.273356 0.999401 0.026260 P\n0.962135 0.983952 0.203700 P\n0.893475 0.888992 0.868195 P\n0.783064 0.506825 0.519369 P\n0.489484 0.463677 0.704940 P\n0.382794 0.401496 0.367049 P\n0.511006 0.766421 0.527962 P\n0.285683 0.564146 0.337781 O\n0.287239 0.266470 0.303182 O\n0.430247 0.402713 0.854660 O\n0.065400 0.785529 0.864530 O\n0.858342 0.925896 0.055605 O\n0.899151 0.254081 0.885351 O\n0.682189 0.447853 0.677846 O\n0.903603 0.051934 0.777589 O\n0.772330 0.773359 0.809337 O\n0.955019 0.180352 0.183285 O\n0.383087 0.762917 0.397371 O\n0.233140 0.880007 0.883436 O\n0.680952 0.678424 0.475733 O\n0.419907 0.372726 0.553104 O\n0.561272 0.415303 0.283755 O\n0.903234 0.928742 0.356785 O\n0.148407 0.934824 0.164505 O\n0.184921 0.181119 0.981424 O\n0.446836 0.654742 0.674328 O\n0.724310 0.392286 0.375299 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"P",
"O"
],
"chemical_system": "O-P",
"density": 1.6548815741320861,
"density_atomic": 0.04914702344416236,
"volume": 569.7191414208792,
"volume_molar": 12.25331736893886,
"formula_full": "P8 O20",
"formula_reduced": "P2O5",
"formula_anonymous": "A2B5",
"energy": -190.03725366,
"energy_per_atom": -6.787044773571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.73725366,
"band_gap": 1.1181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.230000Z",
"spacegroup": 1
},
{
"id": "mp-29149",
"created_at": "2022-09-04T14:39:32.001039Z",
"structure_string": "Li4 N1 Cl1\n1.0\n6.726816 -1.829697 0.000000\n6.726816 1.829697 0.000000\n6.229138 0.000000 3.129806\nLi N Cl\n4 1 1\ndirect\n0.902827 0.902827 0.902827 Li\n0.097173 0.097173 0.097173 Li\n0.654904 0.654904 0.654904 Li\n0.345096 0.345096 0.345096 Li\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"N",
"Cl"
],
"chemical_system": "Cl-Li-N",
"density": 1.6644224483032037,
"density_atomic": 0.07787805767853327,
"volume": 77.04352392514627,
"volume_molar": 7.732782428727642,
"formula_full": "Li4 N1 Cl1",
"formula_reduced": "Li4NCl",
"formula_anonymous": "ABC4",
"energy": -23.96551331,
"energy_per_atom": -3.994252218333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.99051331,
"band_gap": 1.7617,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.031000Z",
"spacegroup": 166
},
{
"id": "mp-21179",
"created_at": "2022-09-04T14:39:37.010944Z",
"structure_string": "Ni2 W2 O8\n1.0\n4.674182 -0.023715 0.000001\n-0.026185 5.026932 0.000001\n0.000002 0.000001 5.739440\nNi W O\n2 2 8\ndirect\n0.500000 0.750000 0.344479 Ni\n0.499999 0.249999 0.655518 Ni\n0.000000 0.250000 0.173997 W\n0.000000 0.750000 0.826004 W\n0.740872 0.097146 0.376983 O\n0.259127 0.402854 0.376983 O\n0.259127 0.902854 0.623017 O\n0.740873 0.597146 0.623017 O\n0.780612 0.069798 0.890703 O\n0.219388 0.430201 0.890702 O\n0.780612 0.569798 0.109298 O\n0.219388 0.930202 0.109298 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-W",
"density": 7.548954775930035,
"density_atomic": 0.08898454303264969,
"volume": 134.85488143257678,
"volume_molar": 6.767625651334065,
"formula_full": "Ni2 W2 O8",
"formula_reduced": "NiWO4",
"formula_anonymous": "ABC4",
"energy": -99.8613436,
"energy_per_atom": -8.321778633333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.4073436,
"band_gap": 2.5183,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.560000Z",
"spacegroup": 13
},
{
"id": "mp-756303",
"created_at": "2022-09-04T14:39:45.230723Z",
"structure_string": "Li16 Y12 Mn4 O32\n1.0\n-3.089808 5.278063 6.116951\n3.089972 -5.277850 6.116850\n9.025280 5.283661 0.000182\nLi Y Mn O\n16 12 4 32\ndirect\n0.249991 0.250010 0.000000 Li\n0.749991 0.750010 0.000000 Li\n0.999991 0.500010 0.500000 Li\n0.499991 0.000010 0.500000 Li\n0.000004 0.999996 0.500000 Li\n0.500004 0.499996 0.500000 Li\n0.750004 0.249996 0.000000 Li\n0.250004 0.749996 0.000000 Li\n0.502711 0.252713 0.749989 Li\n0.002711 0.752713 0.749989 Li\n0.252711 0.502713 0.249989 Li\n0.752711 0.002713 0.249989 Li\n0.247289 0.997288 0.250009 Li\n0.747289 0.497288 0.250009 Li\n0.997289 0.247288 0.750009 Li\n0.497289 0.747288 0.750009 Li\n0.499992 0.000008 0.999999 Y\n0.999992 0.500008 0.999999 Y\n0.249992 0.250008 0.499999 Y\n0.749992 0.750008 0.499999 Y\n0.253567 0.503565 0.749998 Y\n0.753567 0.003565 0.749998 Y\n0.003567 0.753565 0.249998 Y\n0.503567 0.253565 0.249998 Y\n0.996428 0.246436 0.250005 Y\n0.496428 0.746436 0.250005 Y\n0.746428 0.496436 0.750005 Y\n0.246428 0.996436 0.750005 Y\n0.500008 0.500006 0.000007 Mn\n0.250008 0.750006 0.500007 Mn\n0.000008 0.000006 0.000007 Mn\n0.750008 0.250006 0.500007 Mn\n0.249958 0.249993 0.714010 O\n0.749958 0.749993 0.714010 O\n0.999958 0.499993 0.214010 O\n0.499958 0.999993 0.214010 O\n0.250004 0.250042 0.285984 O\n0.750004 0.750042 0.285984 O\n0.000004 0.500042 0.785984 O\n0.500004 0.000042 0.785984 O\n0.000062 0.000002 0.221384 O\n0.500062 0.500002 0.221384 O\n0.750062 0.250002 0.721384 O\n0.250062 0.750002 0.721384 O\n0.499995 0.499938 0.778610 O\n0.999995 0.999938 0.778610 O\n0.249995 0.749938 0.278610 O\n0.749995 0.249938 0.278610 O\n0.249715 0.514760 0.519084 O\n0.749715 0.014760 0.519084 O\n0.999715 0.764760 0.019084 O\n0.499715 0.264760 0.019084 O\n0.264749 0.499714 0.980953 O\n0.764749 0.999714 0.980953 O\n0.014749 0.749714 0.480953 O\n0.514749 0.249714 0.480953 O\n0.000284 0.235247 0.019050 O\n0.500284 0.735247 0.019050 O\n0.750284 0.485247 0.519050 O\n0.250284 0.985247 0.519050 O\n0.985243 0.250283 0.480916 O\n0.485243 0.750283 0.480916 O\n0.735243 0.500283 0.980916 O\n0.235243 0.000283 0.980916 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Y",
"density": 4.052551409756929,
"density_atomic": 0.08179062832814478,
"volume": 782.4857359358017,
"volume_molar": 7.362873819527481,
"formula_full": "Li16 Y12 Mn4 O32",
"formula_reduced": "Li4Y3MnO8",
"formula_anonymous": "AB3C4D8",
"energy": -490.40177769,
"energy_per_atom": -7.66252777640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.74577769,
"band_gap": 0.6954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.129000Z",
"spacegroup": 21
},
{
"id": "mp-1198297",
"created_at": "2022-09-04T14:39:35.009234Z",
"structure_string": "H48 Pd4 C8 N24 Cl16\n1.0\n10.853339 0.000000 0.000000\n0.000000 10.853339 0.000000\n0.000000 0.000000 11.275475\nH Pd C N Cl\n48 4 8 24 16\ndirect\n0.350224 0.031376 0.198419 H\n0.649776 0.968624 0.198419 H\n0.531376 0.149776 0.698419 H\n0.468624 0.850224 0.698419 H\n0.149776 0.468624 0.301581 H\n0.850224 0.531376 0.301581 H\n0.968624 0.350224 0.801581 H\n0.031376 0.649776 0.801581 H\n0.348311 0.126469 0.071932 H\n0.651689 0.873531 0.071932 H\n0.626469 0.151689 0.571932 H\n0.373531 0.848311 0.571932 H\n0.151689 0.373531 0.428068 H\n0.848311 0.626469 0.428068 H\n0.873531 0.348311 0.928068 H\n0.126469 0.651689 0.928068 H\n0.053905 0.254436 0.137377 H\n0.946095 0.745564 0.137377 H\n0.754436 0.446095 0.637377 H\n0.245564 0.553905 0.637377 H\n0.446095 0.245564 0.362623 H\n0.553905 0.754436 0.362623 H\n0.745564 0.053905 0.862623 H\n0.254436 0.946095 0.862623 H\n0.172834 0.250291 0.034350 H\n0.827166 0.749709 0.034350 H\n0.750291 0.327166 0.534350 H\n0.249709 0.672834 0.534350 H\n0.327166 0.249709 0.465650 H\n0.672834 0.750291 0.465650 H\n0.749709 0.172834 0.965650 H\n0.250291 0.827166 0.965650 H\n0.059757 0.124982 0.306358 H\n0.940243 0.875018 0.306358 H\n0.624982 0.440243 0.806358 H\n0.375018 0.559757 0.806358 H\n0.440243 0.375018 0.193642 H\n0.559757 0.624982 0.193642 H\n0.875018 0.059757 0.693642 H\n0.124982 0.940243 0.693642 H\n0.190175 0.032039 0.328620 H\n0.809825 0.967961 0.328620 H\n0.532039 0.309825 0.828620 H\n0.467961 0.690175 0.828620 H\n0.309825 0.467961 0.171380 H\n0.690175 0.532039 0.171380 H\n0.967961 0.190175 0.671380 H\n0.032039 0.809825 0.671380 H\n0.250000 0.750000 0.250000 Pd\n0.750000 0.250000 0.250000 Pd\n0.250000 0.250000 0.750000 Pd\n0.750000 0.750000 0.750000 Pd\n0.192866 0.132176 0.175706 C\n0.807134 0.867824 0.175706 C\n0.632176 0.307134 0.675706 C\n0.367824 0.692866 0.675706 C\n0.307134 0.367824 0.324294 C\n0.692866 0.632176 0.324294 C\n0.867824 0.192866 0.824294 C\n0.132176 0.807134 0.824294 C\n0.304772 0.091985 0.144703 N\n0.695228 0.908015 0.144703 N\n0.591985 0.195228 0.644703 N\n0.408015 0.804772 0.644703 N\n0.195228 0.408015 0.355297 N\n0.804772 0.591985 0.355297 N\n0.908015 0.304772 0.855297 N\n0.091985 0.695228 0.855297 N\n0.131793 0.212049 0.107118 N\n0.868207 0.787951 0.107118 N\n0.712049 0.368207 0.607118 N\n0.287951 0.631793 0.607118 N\n0.368207 0.287951 0.392882 N\n0.631793 0.712049 0.392882 N\n0.787951 0.131793 0.892882 N\n0.212049 0.868207 0.892882 N\n0.141222 0.089977 0.275831 N\n0.858778 0.910023 0.275831 N\n0.589977 0.358778 0.775831 N\n0.410023 0.641222 0.775831 N\n0.358778 0.410023 0.224169 N\n0.641222 0.589977 0.224169 N\n0.910023 0.141222 0.724169 N\n0.089977 0.858778 0.724169 N\n0.397346 0.731768 0.100326 Cl\n0.602654 0.268232 0.100326 Cl\n0.231768 0.102654 0.600326 Cl\n0.768232 0.897346 0.600326 Cl\n0.102654 0.768232 0.399674 Cl\n0.897346 0.231768 0.399674 Cl\n0.268232 0.397346 0.899674 Cl\n0.731768 0.602654 0.899674 Cl\n0.122040 0.612973 0.148395 Cl\n0.877960 0.387027 0.148395 Cl\n0.112973 0.377960 0.648395 Cl\n0.887027 0.622040 0.648395 Cl\n0.377960 0.887027 0.351605 Cl\n0.622040 0.112973 0.351605 Cl\n0.387027 0.122040 0.851605 Cl\n0.612973 0.877960 0.851605 Cl\n",
"nsites": 100,
"nelements": 5,
"elements": [
"H",
"Pd",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd",
"density": 1.8422731316272316,
"density_atomic": 0.07529019416152839,
"volume": 1328.1942105961225,
"volume_molar": 7.998572492826932,
"formula_full": "H48 Pd4 C8 N24 Cl16",
"formula_reduced": "H12PdC2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -549.0605096700001,
"energy_per_atom": -5.490605096700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.57250967,
"band_gap": 1.7472,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.773000Z",
"spacegroup": 86
},
{
"id": "mp-776102",
"created_at": "2022-09-04T14:40:34.236101Z",
"structure_string": "Na20 Bi8 P4 C16 O64\n1.0\n10.355594 0.000000 0.000000\n5.136336 9.008934 0.000000\n5.032244 2.898384 16.956606\nNa Bi P C O\n20 8 4 16 64\ndirect\n0.783460 0.282400 0.033212 Na\n0.100382 0.216892 0.464846 Na\n0.410707 0.517201 0.155409 Na\n0.093406 0.589884 0.341982 Na\n0.403615 0.914927 0.159507 Na\n0.782330 0.903694 0.031975 Na\n0.470821 0.592861 0.342806 Na\n0.715764 0.215416 0.465737 Na\n0.283326 0.783116 0.532873 Na\n0.714626 0.604183 0.466671 Na\n0.028067 0.907726 0.162635 Na\n0.216826 0.100245 0.965141 Na\n0.516732 0.410359 0.655467 Na\n0.589914 0.093959 0.841978 Na\n0.915113 0.403942 0.659125 Na\n0.592085 0.470683 0.842502 Na\n0.903643 0.781976 0.531992 Na\n0.215262 0.716339 0.965440 Na\n0.906799 0.028490 0.662576 Na\n0.604435 0.714683 0.966637 Na\n0.250579 0.246110 0.248279 Bi\n0.496173 0.008502 0.499341 Bi\n0.754509 0.245003 0.252532 Bi\n0.007627 0.497012 0.999502 Bi\n0.746997 0.754877 0.250002 Bi\n0.245971 0.249858 0.748230 Bi\n0.245302 0.752904 0.751988 Bi\n0.753587 0.746106 0.750644 Bi\n0.314454 0.810660 0.062484 P\n0.187276 0.687384 0.437539 P\n0.810595 0.314450 0.562488 P\n0.687696 0.187310 0.937488 P\n0.080635 0.193018 0.136191 C\n0.080582 0.588281 0.140912 C\n0.612874 0.108283 0.168080 C\n0.417026 0.304426 0.359272 C\n0.192814 0.079832 0.636683 C\n0.693619 0.583077 0.138734 C\n0.885337 0.395067 0.334691 C\n0.589046 0.080055 0.640343 C\n0.418427 0.918186 0.361163 C\n0.110703 0.611546 0.668249 C\n0.803200 0.916024 0.361167 C\n0.304717 0.419618 0.859034 C\n0.583303 0.693515 0.638529 C\n0.394578 0.887161 0.834510 C\n0.916484 0.419884 0.860298 C\n0.917248 0.802345 0.862384 C\n0.132898 0.256250 0.069943 O\n0.153505 0.133581 0.194723 O\n0.026232 0.643027 0.075076 O\n0.484580 0.109214 0.174593 O\n0.203340 0.464437 0.147127 O\n0.300793 0.047661 0.356180 O\n0.016343 0.384381 0.333579 O\n0.405735 0.659019 0.030035 O\n0.159225 0.902922 0.033470 O\n0.620356 0.230555 0.167181 O\n0.347213 0.369234 0.298733 O\n0.405626 0.903502 0.031996 O\n0.287302 0.776799 0.154521 O\n0.954534 0.186707 0.142896 O\n0.758125 0.528315 0.073419 O\n0.259089 0.026568 0.570418 O\n0.362195 0.234413 0.421026 O\n0.854654 0.985433 0.297505 O\n0.634971 0.512957 0.198960 O\n0.541780 0.309238 0.356910 O\n0.090967 0.598819 0.466486 O\n0.220015 0.712650 0.345096 O\n0.686482 0.710092 0.143262 O\n0.185238 0.204298 0.643343 O\n0.871814 0.276148 0.336839 O\n0.538468 0.134756 0.574150 O\n0.342608 0.599394 0.467303 O\n0.095639 0.838597 0.471170 O\n0.986315 0.362397 0.796619 O\n0.484399 0.845980 0.301521 O\n0.277778 0.016836 0.834187 O\n0.765732 0.525939 0.334996 O\n0.229640 0.483612 0.675181 O\n0.736396 0.981367 0.163624 O\n0.517148 0.149759 0.700440 O\n0.009770 0.662147 0.200119 O\n0.902974 0.159404 0.533453 O\n0.658882 0.405892 0.530018 O\n0.473804 0.859171 0.426869 O\n0.118275 0.735351 0.665594 O\n0.309224 0.294017 0.855245 O\n0.811155 0.786960 0.359761 O\n0.903680 0.405450 0.531955 O\n0.776536 0.287421 0.654506 O\n0.458083 0.688304 0.643282 O\n0.370913 0.484922 0.799710 O\n0.638232 0.758990 0.574093 O\n0.132611 0.007796 0.694576 O\n0.046528 0.796789 0.859003 O\n0.741575 0.974253 0.425490 O\n0.233354 0.483358 0.921253 O\n0.599070 0.090994 0.966565 O\n0.713117 0.220230 0.845041 O\n0.654549 0.631283 0.698616 O\n0.382899 0.767085 0.834928 O\n0.838962 0.095328 0.971263 O\n0.599687 0.342742 0.967095 O\n0.982536 0.619960 0.665003 O\n0.714884 0.955252 0.646057 O\n0.787296 0.541622 0.859189 O\n0.526578 0.873794 0.835770 O\n0.973555 0.360132 0.925127 O\n0.848280 0.865828 0.801577 O\n0.857177 0.741199 0.927067 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Na",
"Bi",
"P",
"C",
"O"
],
"chemical_system": "Bi-C-Na-O-P",
"density": 3.6441793118782164,
"density_atomic": 0.07079957865166799,
"volume": 1581.9303184138562,
"volume_molar": 8.505899151785592,
"formula_full": "Na20 Bi8 P4 C16 O64",
"formula_reduced": "Na5Bi2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -768.20813745,
"energy_per_atom": -6.859001227232143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.24013745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.940000Z",
"spacegroup": 1
}
]
}