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=12123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12121",
"results": [
{
"id": "mp-1112180",
"created_at": "2022-09-04T14:44:12.014400Z",
"structure_string": "K2 Sc1 In1 Cl6\n1.0\n0.000000 5.511803 5.511803\n5.511803 0.000000 5.511803\n5.511803 5.511803 0.000000\nK Sc In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.773345 0.226655 0.226655 Cl\n0.226655 0.226655 0.773345 Cl\n0.226655 0.773345 0.773345 Cl\n0.226655 0.773345 0.226655 Cl\n0.773345 0.226655 0.773345 Cl\n0.773345 0.773345 0.226655 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Sc",
"density": 2.234675817691456,
"density_atomic": 0.02985994089806461,
"volume": 334.89684504526787,
"volume_molar": 20.167959409425116,
"formula_full": "K2 Sc1 In1 Cl6",
"formula_reduced": "K2ScInCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.66429479,
"energy_per_atom": -4.366429479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98029479,
"band_gap": 2.5251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.826000Z",
"spacegroup": 225
},
{
"id": "mp-758677",
"created_at": "2022-09-04T14:43:49.841435Z",
"structure_string": "Li4 Ni5 Sn1 P6 O24\n1.0\n8.429510 0.000000 0.000000\n3.876898 7.571644 0.000000\n3.869802 2.409286 7.183350\nLi Ni Sn P O\n4 5 1 6 24\ndirect\n0.254723 0.640907 0.856017 Li\n0.706513 0.361676 0.154062 Li\n0.368631 0.149289 0.703270 Li\n0.149250 0.701028 0.367117 Li\n0.988745 0.996049 0.997293 Ni\n0.643319 0.647662 0.645937 Ni\n0.508426 0.501389 0.500671 Ni\n0.857602 0.853479 0.852672 Ni\n0.354351 0.350795 0.351250 Ni\n0.146141 0.148888 0.151109 Sn\n0.940897 0.558756 0.256911 P\n0.561266 0.250151 0.945209 P\n0.253456 0.946447 0.558529 P\n0.749914 0.046533 0.457367 P\n0.447600 0.747953 0.044014 P\n0.056807 0.460098 0.751970 P\n0.524063 0.313890 0.103843 O\n0.317287 0.104590 0.521403 O\n0.101682 0.517351 0.322419 O\n0.939854 0.743728 0.091856 O\n0.976084 0.397831 0.189160 O\n0.748906 0.568454 0.408401 O\n0.752126 0.096170 0.925233 O\n0.551349 0.413029 0.759965 O\n0.834144 0.007784 0.598385 O\n0.400048 0.748869 0.572365 O\n0.895101 0.085596 0.244372 O\n0.604520 0.820524 0.984956 O\n0.399672 0.178538 0.985724 O\n0.102462 0.924697 0.754333 O\n0.591009 0.243577 0.445051 O\n0.186551 0.981984 0.398130 O\n0.444528 0.588880 0.238853 O\n0.239247 0.897995 0.089494 O\n0.248711 0.441526 0.587419 O\n0.047985 0.596975 0.826283 O\n0.084549 0.249694 0.898249 O\n0.887203 0.508150 0.702342 O\n0.686812 0.894248 0.484114 O\n0.448459 0.691816 0.897253 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Sn",
"density": 3.657224842826396,
"density_atomic": 0.08724497999263765,
"volume": 458.4791010712076,
"volume_molar": 6.902564205422697,
"formula_full": "Li4 Ni5 Sn1 P6 O24",
"formula_reduced": "Li4Ni5Sn(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -282.80989913,
"energy_per_atom": -7.070247478250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.61689913,
"band_gap": 1.7132999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.999906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.885000Z",
"spacegroup": 1
},
{
"id": "mp-1029506",
"created_at": "2022-09-04T14:43:49.987273Z",
"structure_string": "Ca4 Si4 N8\n1.0\n2.721533 -5.523159 0.000000\n2.721533 5.523159 0.000000\n0.000000 0.000000 6.842595\nCa Si N\n4 4 8\ndirect\n0.824053 0.175947 0.572396 Ca\n0.175947 0.824053 0.427604 Ca\n0.675947 0.324053 0.072396 Ca\n0.324053 0.675947 0.927604 Ca\n0.561705 0.438295 0.642516 Si\n0.438295 0.561705 0.357484 Si\n0.938295 0.061705 0.142516 Si\n0.061705 0.938295 0.857484 Si\n0.902597 0.097403 0.889877 N\n0.097403 0.902597 0.110123 N\n0.597403 0.402597 0.389877 N\n0.402597 0.597403 0.610123 N\n0.380844 0.119156 0.750000 N\n0.119156 0.380844 0.250000 N\n0.619156 0.880844 0.250000 N\n0.880844 0.619156 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 3.1054738855434785,
"density_atomic": 0.07778001109085375,
"volume": 205.70837899869443,
"volume_molar": 7.7425300865097855,
"formula_full": "Ca4 Si4 N8",
"formula_reduced": "CaSiN2",
"formula_anonymous": "ABC2",
"energy": -118.10347115,
"energy_per_atom": -7.381466946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.21547115,
"band_gap": 2.2069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.159000Z",
"spacegroup": 64
},
{
"id": "mp-18531",
"created_at": "2022-09-04T14:43:59.817615Z",
"structure_string": "K8 Cd12 Te16\n1.0\n7.449860 0.000000 0.000000\n0.000000 11.610407 0.000000\n0.000000 0.000000 15.428009\nK Cd Te\n8 12 16\ndirect\n0.979270 0.250000 0.534438 K\n0.479270 0.750000 0.965562 K\n0.520730 0.250000 0.034438 K\n0.020730 0.750000 0.465562 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.340199 0.597944 0.256057 Cd\n0.730110 0.750000 0.702275 Cd\n0.159801 0.902056 0.756057 Cd\n0.659801 0.097944 0.743943 Cd\n0.340199 0.902056 0.256057 Cd\n0.840199 0.097944 0.243943 Cd\n0.659801 0.402056 0.743943 Cd\n0.159801 0.597944 0.756057 Cd\n0.769890 0.750000 0.202275 Cd\n0.269890 0.250000 0.297725 Cd\n0.230110 0.250000 0.797725 Cd\n0.840199 0.402056 0.243943 Cd\n0.074611 0.250000 0.135890 Te\n0.425389 0.250000 0.635890 Te\n0.925389 0.750000 0.864110 Te\n0.574611 0.750000 0.364110 Te\n0.368502 0.750000 0.645335 Te\n0.868502 0.250000 0.854665 Te\n0.631498 0.250000 0.354665 Te\n0.131498 0.750000 0.145335 Te\n0.885751 0.532889 0.633915 Te\n0.385751 0.467111 0.866085 Te\n0.114249 0.032889 0.366085 Te\n0.614249 0.967111 0.133915 Te\n0.114249 0.467111 0.366085 Te\n0.614249 0.532889 0.133915 Te\n0.885751 0.967111 0.633915 Te\n0.385751 0.032889 0.866085 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Cd",
"Te"
],
"chemical_system": "Cd-K-Te",
"density": 4.6082359894527585,
"density_atomic": 0.026977211804456697,
"volume": 1334.4596269230728,
"volume_molar": 22.32306586629953,
"formula_full": "K8 Cd12 Te16",
"formula_reduced": "K2Cd3Te4",
"formula_anonymous": "A2B3C4",
"energy": -101.39164983,
"energy_per_atom": -2.8164347175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.63964983,
"band_gap": 1.438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.114000Z",
"spacegroup": 62
},
{
"id": "mp-1211652",
"created_at": "2022-09-04T14:43:58.131192Z",
"structure_string": "K4 Rb4 S8 O32\n1.0\n-7.091244 0.000000 1.712913\n-0.045748 0.000000 -8.424886\n0.000000 -14.611261 0.000000\nK Rb S O\n4 4 8 32\ndirect\n0.590183 0.775505 0.956003 K\n0.409817 0.224495 0.043997 K\n0.409817 0.724495 0.456003 K\n0.590183 0.275505 0.543997 K\n0.965662 0.652331 0.712405 Rb\n0.034338 0.347669 0.287595 Rb\n0.034338 0.847669 0.212405 Rb\n0.965662 0.152331 0.787595 Rb\n0.918033 0.733293 0.461852 S\n0.081967 0.266707 0.538148 S\n0.081967 0.766707 0.961852 S\n0.918033 0.233293 0.038148 S\n0.502974 0.853332 0.693105 S\n0.497026 0.146668 0.306895 S\n0.497026 0.646668 0.193105 S\n0.502974 0.353332 0.806895 S\n0.562568 0.961370 0.614376 O\n0.437432 0.038630 0.385624 O\n0.437432 0.538630 0.114376 O\n0.562568 0.461370 0.885624 O\n0.340658 0.895955 0.743286 O\n0.659342 0.104045 0.256714 O\n0.659342 0.604045 0.243286 O\n0.340658 0.395955 0.756714 O\n0.414159 0.683752 0.659573 O\n0.585841 0.316248 0.340427 O\n0.585841 0.816248 0.159573 O\n0.414159 0.183752 0.840427 O\n0.989802 0.854386 0.893688 O\n0.010198 0.145614 0.106312 O\n0.010198 0.645614 0.393688 O\n0.989802 0.354386 0.606312 O\n0.757465 0.622139 0.508425 O\n0.242535 0.377861 0.491575 O\n0.242535 0.877861 0.008425 O\n0.757465 0.122139 0.991575 O\n0.939806 0.188333 0.469988 O\n0.060194 0.811667 0.530012 O\n0.060194 0.311667 0.969988 O\n0.939806 0.688333 0.030012 O\n0.843996 0.859478 0.410869 O\n0.156004 0.140522 0.589131 O\n0.156004 0.640522 0.910869 O\n0.843996 0.359478 0.089131 O\n0.659577 0.851957 0.756231 O\n0.340423 0.148043 0.243769 O\n0.340423 0.648043 0.256231 O\n0.659577 0.351957 0.743769 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Rb",
"S",
"O"
],
"chemical_system": "K-O-Rb-S",
"density": 2.406588227321878,
"density_atomic": 0.05491586182998889,
"volume": 874.0644032611317,
"volume_molar": 10.966122645299869,
"formula_full": "K4 Rb4 S8 O32",
"formula_reduced": "KRb(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -289.30764426,
"energy_per_atom": -6.02724258875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.32364426,
"band_gap": 0.0112999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0155702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.998000Z",
"spacegroup": 14
},
{
"id": "mp-1096737",
"created_at": "2022-09-04T14:43:54.411541Z",
"structure_string": "Zr1 In1 Co2\n1.0\n-4.632586 5.279607 7.431121\n4.632586 -5.279607 7.431121\n4.632586 5.279607 -7.431121\nZr In Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.223063 0.223063 Co\n0.000000 0.776937 0.776937 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Co"
],
"chemical_system": "Co-In-Zr",
"density": 0.7398299085910345,
"density_atomic": 0.005501999932181837,
"volume": 727.0083695573195,
"volume_molar": 109.45366837930692,
"formula_full": "Zr1 In1 Co2",
"formula_reduced": "ZrInCo2",
"formula_anonymous": "ABC2",
"energy": -15.65989366,
"energy_per_atom": -3.914973415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.65989366,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1105046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.662000Z",
"spacegroup": 71
},
{
"id": "mp-1232370",
"created_at": "2022-09-04T14:44:04.751384Z",
"structure_string": "Y3 P3 O12\n1.0\n3.480206 -6.027893 0.000000\n3.480206 6.027893 0.000000\n0.000000 0.000000 6.292440\nY P O\n3 3 12\ndirect\n0.000000 0.500000 0.166667 Y\n0.500000 0.500000 0.833333 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.666667 P\n0.500000 0.500000 0.333333 P\n0.500000 0.000000 0.000000 P\n0.140833 0.445229 0.819181 O\n0.554771 0.695605 0.485848 O\n0.304395 0.859167 0.152514 O\n0.859167 0.554771 0.819181 O\n0.445229 0.304395 0.485848 O\n0.695605 0.140833 0.152514 O\n0.445229 0.140833 0.847486 O\n0.695605 0.554771 0.180819 O\n0.859167 0.304395 0.514152 O\n0.554771 0.859167 0.847486 O\n0.304395 0.445229 0.180819 O\n0.140833 0.695605 0.514152 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"P",
"O"
],
"chemical_system": "O-P-Y",
"density": 3.4695943151731594,
"density_atomic": 0.06817936315008698,
"volume": 264.0095062251551,
"volume_molar": 8.832791158144335,
"formula_full": "Y3 P3 O12",
"formula_reduced": "YPO4",
"formula_anonymous": "ABC4",
"energy": -157.21698326,
"energy_per_atom": -8.734276847777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.97298326,
"band_gap": 5.3669,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.171000Z",
"spacegroup": 180
},
{
"id": "mp-1195451",
"created_at": "2022-09-04T14:43:55.939619Z",
"structure_string": "Rb12 U6 Sb4 P16 S64\n1.0\n-7.501635 -13.006110 0.013441\n7.512805 -13.012559 -0.000000\n-0.009790 -8.680692 15.329977\nRb U Sb P S\n12 6 4 16 64\ndirect\n0.864061 0.240203 0.588898 Rb\n0.240167 0.306855 0.588939 Rb\n0.306864 0.864046 0.588942 Rb\n0.364061 0.806838 0.088898 Rb\n0.806864 0.740148 0.088942 Rb\n0.740167 0.364039 0.088939 Rb\n0.135988 0.759824 0.411047 Rb\n0.759871 0.693134 0.411046 Rb\n0.693160 0.135906 0.411106 Rb\n0.635988 0.193142 0.911047 Rb\n0.193160 0.259828 0.911106 Rb\n0.259871 0.635948 0.911046 Rb\n0.082204 0.250166 0.249811 U\n0.249954 0.418278 0.250016 U\n0.418256 0.081727 0.250179 U\n0.582204 0.917817 0.749811 U\n0.918257 0.749837 0.750179 U\n0.749954 0.581751 0.750016 U\n0.461223 0.460749 0.616975 Sb\n0.961223 0.961053 0.116975 Sb\n0.538739 0.539292 0.383026 Sb\n0.038739 0.038943 0.883026 Sb\n0.191222 0.191373 0.425989 P\n0.691222 0.691416 0.925989 P\n0.808502 0.808663 0.574001 P\n0.308502 0.308834 0.074001 P\n0.541360 0.187468 0.665340 P\n0.187850 0.605886 0.665094 P\n0.605956 0.541241 0.664971 P\n0.041360 0.105833 0.165340 P\n0.105956 0.687832 0.164971 P\n0.687850 0.041169 0.165094 P\n0.458919 0.812155 0.334786 P\n0.812491 0.394093 0.334787 P\n0.394067 0.458693 0.335033 P\n0.958919 0.894141 0.834786 P\n0.894067 0.312207 0.835033 P\n0.312491 0.958629 0.834787 P\n0.085148 0.336130 0.367648 S\n0.336179 0.210933 0.367351 S\n0.210907 0.085556 0.367651 S\n0.585148 0.711074 0.867648 S\n0.710907 0.835886 0.867651 S\n0.836179 0.585537 0.867351 S\n0.914711 0.663997 0.632430 S\n0.663818 0.788989 0.632590 S\n0.789166 0.914436 0.632434 S\n0.414711 0.288862 0.132430 S\n0.289166 0.163964 0.132434 S\n0.163818 0.414603 0.132590 S\n0.896533 0.231216 0.373078 S\n0.230928 0.499060 0.372954 S\n0.498953 0.896810 0.372838 S\n0.396533 0.999173 0.873078 S\n0.998953 0.731398 0.872838 S\n0.730928 0.397058 0.872954 S\n0.103276 0.768614 0.627117 S\n0.769033 0.501004 0.627054 S\n0.500795 0.103370 0.626965 S\n0.603276 0.000993 0.127117 S\n0.000795 0.268870 0.126965 S\n0.269033 0.602909 0.127054 S\n0.400318 0.304026 0.717026 S\n0.303733 0.578743 0.716968 S\n0.578632 0.400583 0.716904 S\n0.900318 0.078631 0.217026 S\n0.078632 0.803881 0.216904 S\n0.803733 0.900556 0.216968 S\n0.599706 0.695987 0.283006 S\n0.696140 0.421396 0.283066 S\n0.421313 0.599464 0.283024 S\n0.099706 0.921300 0.783006 S\n0.921313 0.196199 0.783024 S\n0.196140 0.099398 0.783065 S\n0.633748 0.262195 0.564654 S\n0.262758 0.539332 0.564586 S\n0.539321 0.633192 0.564824 S\n0.133748 0.039403 0.064654 S\n0.039321 0.762663 0.064824 S\n0.762758 0.133324 0.064586 S\n0.366329 0.737586 0.435434 S\n0.737414 0.460626 0.435287 S\n0.460685 0.366751 0.435175 S\n0.866329 0.960651 0.935434 S\n0.960685 0.237389 0.935175 S\n0.237414 0.866673 0.935287 S\n0.609504 0.078189 0.764650 S\n0.077726 0.548041 0.764718 S\n0.547372 0.609582 0.764702 S\n0.109504 0.047657 0.264650 S\n0.047372 0.578344 0.264702 S\n0.577726 0.109516 0.264717 S\n0.390461 0.921952 0.235456 S\n0.922084 0.452241 0.235173 S\n0.452508 0.390449 0.235315 S\n0.890461 0.952132 0.735456 S\n0.952508 0.421727 0.735315 S\n0.422084 0.890502 0.735173 S\n0.148098 0.148253 0.555181 S\n0.648098 0.648468 0.055181 S\n0.851813 0.851730 0.444854 S\n0.351813 0.351603 0.944854 S\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Rb",
"U",
"Sb",
"P",
"S"
],
"chemical_system": "P-Rb-S-Sb-U",
"density": 3.0445972269779515,
"density_atomic": 0.034073906845511204,
"volume": 2993.49295231865,
"volume_molar": 17.67376070875576,
"formula_full": "Rb12 U6 Sb4 P16 S64",
"formula_reduced": "Rb6U3Sb2(PS4)8",
"formula_anonymous": "A2B3C6D8E32",
"energy": -555.01904459,
"energy_per_atom": -5.441363182254902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.82704459,
"band_gap": 0.1975000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0218731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.032000Z",
"spacegroup": 167
},
{
"id": "mp-622213",
"created_at": "2022-09-04T14:44:04.033554Z",
"structure_string": "Ge16 S32\n1.0\n-5.637709 5.637709 9.598582\n5.637709 -5.637709 9.598582\n5.637709 5.637709 -9.598582\nGe S\n16 32\ndirect\n0.778409 0.311281 0.717539 Ge\n0.471591 0.689130 0.032872 Ge\n0.310870 0.343742 0.782461 Ge\n0.939130 0.221591 0.532872 Ge\n0.810870 0.028409 0.967128 Ge\n0.188719 0.721591 0.282461 Ge\n0.061281 0.843742 0.032872 Ge\n0.278409 0.560870 0.467128 Ge\n0.593742 0.060870 0.282461 Ge\n0.093742 0.811281 0.532872 Ge\n0.656258 0.438719 0.967128 Ge\n0.971591 0.938719 0.782461 Ge\n0.688719 0.406258 0.467128 Ge\n0.439130 0.906258 0.717539 Ge\n0.561281 0.528409 0.217539 Ge\n0.156258 0.189130 0.217539 Ge\n0.466018 0.265761 0.732836 S\n0.125000 0.667086 0.042086 S\n0.612239 0.112239 0.500000 S\n0.625000 0.082914 0.957914 S\n0.515761 0.216018 0.232836 S\n0.766818 0.967075 0.732836 S\n0.125000 0.167086 0.542086 S\n0.917086 0.875000 0.542086 S\n0.015761 0.782925 0.299742 S\n0.625000 0.582914 0.457914 S\n0.137761 0.137761 0.000000 S\n0.283982 0.984239 0.767164 S\n0.862239 0.862239 0.000000 S\n0.532925 0.733182 0.267164 S\n0.112239 0.612239 0.500000 S\n0.637761 0.637761 0.000000 S\n0.887761 0.387761 0.500000 S\n0.783982 0.016818 0.299742 S\n0.483182 0.716018 0.700258 S\n0.266818 0.533982 0.799742 S\n0.417086 0.875000 0.042086 S\n0.387761 0.887761 0.500000 S\n0.966018 0.233182 0.200258 S\n0.983182 0.282925 0.767164 S\n0.734239 0.467075 0.200258 S\n0.032925 0.765761 0.799742 S\n0.832914 0.375000 0.957914 S\n0.362239 0.362239 0.000000 S\n0.217075 0.516818 0.232836 S\n0.717075 0.484239 0.700258 S\n0.234239 0.033982 0.267164 S\n0.332914 0.375000 0.457914 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ge",
"S"
],
"chemical_system": "Ge-S",
"density": 2.9777452860680897,
"density_atomic": 0.03933406726546514,
"volume": 1220.3162128149265,
"volume_molar": 15.310241677670007,
"formula_full": "Ge16 S32",
"formula_reduced": "GeS2",
"formula_anonymous": "AB2",
"energy": -237.46333186000004,
"energy_per_atom": -4.947152747083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.36733186,
"band_gap": 2.1396,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.863000Z",
"spacegroup": 142
},
{
"id": "mp-779893",
"created_at": "2022-09-04T14:43:59.798682Z",
"structure_string": "Dy4 P20 O56\n1.0\n8.821400 0.000000 0.000000\n0.000000 9.043794 0.000000\n0.000000 0.000000 12.894973\nDy P O\n4 20 56\ndirect\n0.020558 0.060512 0.250000 Dy\n0.479442 0.560512 0.750000 Dy\n0.520558 0.439488 0.250000 Dy\n0.979442 0.939488 0.750000 Dy\n0.005247 0.298670 0.583385 P\n0.005247 0.298670 0.916615 P\n0.068146 0.511854 0.750000 P\n0.254231 0.274761 0.066512 P\n0.254231 0.274761 0.433488 P\n0.245769 0.774761 0.566512 P\n0.245769 0.774761 0.933488 P\n0.431854 0.011854 0.250000 P\n0.494753 0.798670 0.416615 P\n0.494753 0.798670 0.083385 P\n0.505247 0.201330 0.916615 P\n0.505247 0.201330 0.583385 P\n0.568146 0.988146 0.750000 P\n0.754231 0.225239 0.066512 P\n0.754231 0.225239 0.433488 P\n0.745769 0.725239 0.566512 P\n0.745769 0.725239 0.933488 P\n0.931854 0.488146 0.250000 P\n0.994753 0.701330 0.083385 P\n0.994753 0.701330 0.416615 P\n0.997135 0.845960 0.136554 O\n0.997135 0.845960 0.363446 O\n0.031940 0.671861 0.750000 O\n0.027470 0.562133 0.153724 O\n0.027470 0.562133 0.346276 O\n0.117473 0.679703 0.504015 O\n0.117473 0.679703 0.995985 O\n0.154750 0.163307 0.117290 O\n0.154750 0.163307 0.382710 O\n0.160684 0.345449 0.530603 O\n0.160684 0.345449 0.969397 O\n0.173151 0.897549 0.624998 O\n0.173151 0.897549 0.875002 O\n0.225964 0.452375 0.750000 O\n0.274036 0.952375 0.250000 O\n0.326849 0.397549 0.124998 O\n0.326849 0.397549 0.375002 O\n0.339316 0.845449 0.030603 O\n0.339316 0.845449 0.469397 O\n0.345250 0.663307 0.617290 O\n0.345250 0.663307 0.882710 O\n0.382527 0.179703 0.004015 O\n0.382527 0.179703 0.495985 O\n0.472530 0.062133 0.653724 O\n0.472530 0.062133 0.846276 O\n0.468060 0.171861 0.250000 O\n0.502865 0.345960 0.636554 O\n0.502865 0.345960 0.863446 O\n0.497135 0.654040 0.136554 O\n0.497135 0.654040 0.363446 O\n0.531940 0.828139 0.750000 O\n0.527470 0.937867 0.153724 O\n0.527470 0.937867 0.346276 O\n0.617473 0.820297 0.504015 O\n0.617473 0.820297 0.995985 O\n0.654750 0.336693 0.117290 O\n0.654750 0.336693 0.382710 O\n0.660684 0.154551 0.530603 O\n0.660684 0.154551 0.969397 O\n0.673151 0.602451 0.624998 O\n0.673151 0.602451 0.875002 O\n0.725964 0.047625 0.750000 O\n0.774036 0.547625 0.250000 O\n0.826849 0.102451 0.124998 O\n0.826849 0.102451 0.375002 O\n0.839316 0.654551 0.030603 O\n0.839316 0.654551 0.469397 O\n0.845250 0.836693 0.882710 O\n0.845250 0.836693 0.617290 O\n0.882527 0.320297 0.004015 O\n0.882527 0.320297 0.495985 O\n0.972530 0.437867 0.653724 O\n0.972530 0.437867 0.846276 O\n0.968060 0.328139 0.250000 O\n0.002865 0.154040 0.636554 O\n0.002865 0.154040 0.863446 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"P",
"O"
],
"chemical_system": "Dy-O-P",
"density": 3.4953202041148113,
"density_atomic": 0.07776449806414738,
"volume": 1028.7470759987234,
"volume_molar": 7.744074622628412,
"formula_full": "Dy4 P20 O56",
"formula_reduced": "DyP5O14",
"formula_anonymous": "AB5C14",
"energy": -629.6686363499999,
"energy_per_atom": -7.8708579543749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.19663635,
"band_gap": 5.4353,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.513000Z",
"spacegroup": 62
},
{
"id": "mp-1029189",
"created_at": "2022-09-04T14:43:54.438616Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.727555 -2.992213 0.000000\n1.727555 2.992213 0.000000\n0.000000 0.000000 39.441085\nTe Mo W S\n6 1 3 2\ndirect\n0.333333 0.666667 0.328654 Te\n0.333333 0.666667 0.704794 Te\n0.666667 0.333333 0.422475 Te\n0.666667 0.333333 0.516809 Te\n0.333333 0.666667 0.234766 Te\n0.333333 0.666667 0.610433 Te\n0.666667 0.333333 0.281699 Mo\n0.333333 0.666667 0.093937 W\n0.333333 0.666667 0.469654 W\n0.666667 0.333333 0.657632 W\n0.666667 0.333333 0.056199 S\n0.666667 0.333333 0.131695 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.015645269600498,
"density_atomic": 0.02942916964367344,
"volume": 407.7587014956676,
"volume_molar": 20.463169137681106,
"formula_full": "Te6 Mo1 W3 S2",
"formula_reduced": "Te6MoW3S2",
"formula_anonymous": "AB2C3D6",
"energy": -83.39130175,
"energy_per_atom": -6.949275145833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.85330175,
"band_gap": 1.221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0302649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.669000Z",
"spacegroup": 156
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 0.843929 0.665565 Si\n0.188590 0.656071 0.165565 Si\n0.612251 0.363542 0.096426 Si\n0.112251 0.136458 0.596426 Si\n0.387749 0.636458 0.903574 Si\n0.887749 0.863542 0.403574 Si\n0.683922 0.232127 0.275889 Si\n0.183922 0.267873 0.775889 Si\n0.316078 0.767873 0.724111 Si\n0.816078 0.732127 0.224111 Si\n0.357764 0.397932 0.174624 H\n0.857764 0.102068 0.674624 H\n0.642236 0.602068 0.825376 H\n0.142236 0.897932 0.325376 H\n0.387652 0.348867 0.261196 H\n0.887652 0.151133 0.761196 H\n0.612348 0.651133 0.738804 H\n0.112348 0.848867 0.238804 H\n0.254787 0.348574 0.201421 H\n0.754787 0.151426 0.701421 H\n0.745213 0.651426 0.798579 H\n0.245213 0.848574 0.298579 H\n0.206673 0.267570 0.044927 H\n0.706673 0.232430 0.544927 H\n0.793327 0.732430 0.955073 H\n0.293327 0.767570 0.455073 H\n0.313733 0.223234 0.018014 H\n0.813733 0.276766 0.518014 H\n0.686267 0.776766 0.981986 H\n0.186267 0.723234 0.481986 H\n0.312835 0.323711 0.030385 H\n0.812835 0.176289 0.530385 H\n0.687165 0.676289 0.969615 H\n0.187165 0.823711 0.469615 H\n0.081667 0.264038 0.109797 H\n0.581667 0.235962 0.609797 H\n0.918333 0.735962 0.890203 H\n0.418333 0.764038 0.390203 H\n0.050792 0.237043 0.193366 H\n0.550792 0.262957 0.693366 H\n0.949208 0.762957 0.806634 H\n0.449208 0.737043 0.306634 H\n0.961796 0.213171 0.105816 H\n0.461796 0.286829 0.605816 H\n0.038204 0.786829 0.894184 H\n0.538204 0.713171 0.394184 H\n0.011615 0.092826 0.008529 H\n0.511615 0.407174 0.508529 H\n0.988385 0.907174 0.991471 H\n0.488385 0.592826 0.491471 H\n0.135687 0.042920 0.029522 H\n0.635687 0.457080 0.529522 H\n0.864313 0.957080 0.970478 H\n0.364313 0.542920 0.470478 H\n0.130529 0.141140 0.004737 H\n0.630529 0.358860 0.504737 H\n0.869471 0.858860 0.995263 H\n0.369471 0.641140 0.495263 H\n0.979170 0.029170 0.140266 H\n0.479170 0.470830 0.640266 H\n0.020830 0.970830 0.859734 H\n0.520830 0.529170 0.359734 H\n0.028312 0.073511 0.228204 H\n0.528312 0.426489 0.728204 H\n0.971688 0.926489 0.771796 H\n0.471688 0.573511 0.271796 H\n0.105502 0.001308 0.199389 H\n0.605502 0.498692 0.699389 H\n0.894498 0.998692 0.800611 H\n0.394498 0.501308 0.300611 H\n0.414163 0.034990 0.369898 H\n0.914163 0.465010 0.869898 H\n0.585837 0.965010 0.630102 H\n0.085837 0.534990 0.130102 H\n0.273973 0.017329 0.345231 H\n0.773973 0.482671 0.845231 H\n0.726027 0.982671 0.654769 H\n0.226027 0.517329 0.154769 H\n0.338410 0.058285 0.433269 H\n0.838410 0.441715 0.933269 H\n0.661590 0.941715 0.566731 H\n0.161590 0.558285 0.066731 H\n0.112118 0.154117 0.316475 H\n0.612118 0.345883 0.816475 H\n0.887882 0.845883 0.683525 H\n0.387882 0.654117 0.183525 H\n0.161069 0.249165 0.318354 H\n0.661069 0.250835 0.818354 H\n0.838931 0.750835 0.681646 H\n0.338931 0.749165 0.181646 H\n0.182264 0.197126 0.402033 H\n0.682264 0.302874 0.902033 H\n0.817736 0.802875 0.597967 H\n0.317736 0.697125 0.097967 H\n0.409476 0.219783 0.449479 H\n0.909476 0.280217 0.949479 H\n0.590524 0.780217 0.550521 H\n0.090524 0.719783 0.050521 H\n0.401232 0.281309 0.373195 H\n0.901232 0.218691 0.873195 H\n0.598768 0.718691 0.626805 H\n0.098768 0.781309 0.126805 H\n0.498006 0.206370 0.392886 H\n0.998006 0.293630 0.892886 H\n0.501994 0.793630 0.607114 H\n0.001994 0.706370 0.107114 H\n0.439227 0.405937 0.008395 H\n0.939227 0.094063 0.508395 H\n0.560773 0.594063 0.991605 H\n0.060773 0.905937 0.491605 H\n0.496827 0.328966 0.970143 H\n0.996827 0.171034 0.470143 H\n0.503173 0.671034 0.029857 H\n0.003173 0.828966 0.529857 H\n0.550318 0.422250 0.971878 H\n0.050318 0.077750 0.471878 H\n0.449682 0.577750 0.028122 H\n0.949682 0.922250 0.528122 H\n0.641787 0.500608 0.123907 H\n0.141787 0.999392 0.623907 H\n0.358213 0.499392 0.876093 H\n0.858213 0.000608 0.376093 H\n0.687490 0.446742 0.206840 H\n0.187490 0.053258 0.706840 H\n0.312510 0.553258 0.793160 H\n0.812510 0.946742 0.293160 H\n0.547725 0.464076 0.168840 H\n0.047725 0.035924 0.668840 H\n0.452275 0.535924 0.831160 H\n0.952275 0.964076 0.331160 H\n0.771999 0.390821 0.052720 H\n0.271999 0.109179 0.552720 H\n0.228001 0.609179 0.947280 H\n0.728001 0.890821 0.447280 H\n0.741635 0.291818 0.044447 H\n0.241635 0.208182 0.544447 H\n0.258365 0.708182 0.955553 H\n0.758365 0.791818 0.455553 H\n0.808468 0.331571 0.132492 H\n0.308468 0.168429 0.632492 H\n0.191532 0.668429 0.867508 H\n0.691532 0.831571 0.367508 H\n0.736179 0.311031 0.389158 H\n0.236179 0.188969 0.889158 H\n0.263821 0.688969 0.610842 H\n0.763821 0.811031 0.110842 H\n0.600012 0.329247 0.340966 H\n0.100012 0.170753 0.840966 H\n0.399988 0.670753 0.659034 H\n0.899988 0.829247 0.159034 H\n0.705667 0.370110 0.309463 H\n0.205667 0.129890 0.809463 H\n0.294333 0.629890 0.690537 H\n0.794333 0.870110 0.190537 H\n0.876483 0.202887 0.321533 H\n0.376483 0.297113 0.821533 H\n0.123517 0.797113 0.678467 H\n0.623517 0.702887 0.178467 H\n0.855857 0.270881 0.248967 H\n0.355857 0.229119 0.748967 H\n0.144143 0.729119 0.751033 H\n0.644143 0.770881 0.251033 H\n0.826738 0.172848 0.227460 H\n0.326738 0.327152 0.727460 H\n0.173262 0.827152 0.772540 H\n0.673262 0.672848 0.272541 H\n0.673990 0.093232 0.299578 H\n0.173990 0.406768 0.799578 H\n0.326010 0.906768 0.700422 H\n0.826010 0.593232 0.200422 H\n0.562712 0.140477 0.317510 H\n0.062712 0.359523 0.817510 H\n0.437289 0.859523 0.682490 H\n0.937288 0.640477 0.182490 H\n0.691584 0.147540 0.382458 H\n0.191584 0.352460 0.882458 H\n0.308416 0.852460 0.617542 H\n0.808416 0.647540 0.117542 H\n0.340064 0.346792 0.202809 C\n0.840064 0.153208 0.702809 C\n0.659936 0.653208 0.797191 C\n0.159936 0.846792 0.297191 C\n0.293629 0.268978 0.051829 C\n0.793629 0.231022 0.551829 C\n0.706371 0.731022 0.948171 C\n0.206371 0.768978 0.448171 C\n0.046797 0.218966 0.136453 C\n0.546797 0.281034 0.636453 C\n0.953203 0.781034 0.863547 C\n0.453203 0.718966 0.363547 C\n0.098333 0.097790 0.034984 C\n0.598333 0.402210 0.534984 C\n0.901667 0.902210 0.965016 C\n0.401667 0.597790 0.465016 C\n0.052178 0.050017 0.180652 C\n0.552178 0.449983 0.680652 C\n0.947822 0.949983 0.819348 C\n0.447822 0.550017 0.319348 C\n0.336836 0.057195 0.374154 C\n0.836836 0.442805 0.874154 C\n0.663164 0.942805 0.625846 C\n0.163164 0.557195 0.125847 C\n0.178642 0.192314 0.342865 C\n0.678642 0.307686 0.842865 C\n0.821358 0.807686 0.657135 C\n0.321358 0.692314 0.157135 C\n0.415775 0.222197 0.392091 C\n0.915775 0.277803 0.892091 C\n0.584225 0.777803 0.607909 C\n0.084225 0.722197 0.107909 C\n0.514771 0.381512 0.002873 C\n0.014771 0.118488 0.502873 C\n0.485229 0.618488 0.997127 C\n0.985229 0.881512 0.497127 C\n0.623000 0.451786 0.154842 C\n0.123000 0.048214 0.654842 C\n0.377000 0.548214 0.845158 C\n0.877000 0.951786 0.345158 C\n0.746325 0.341854 0.080177 C\n0.246325 0.158146 0.580177 C\n0.253675 0.658146 0.919823 C\n0.753675 0.841854 0.419823 C\n0.680278 0.319066 0.333788 C\n0.180278 0.180934 0.833788 C\n0.319722 0.680934 0.666212 C\n0.819722 0.819066 0.166212 C\n0.823777 0.218637 0.266807 C\n0.323777 0.281363 0.766807 C\n0.176223 0.781363 0.733193 C\n0.676223 0.718637 0.233193 C\n0.649002 0.144999 0.322922 C\n0.149002 0.355001 0.822922 C\n0.350998 0.855001 0.677078 C\n0.850998 0.644999 0.177078 C\n0.397428 0.040911 0.028633 Cl\n0.897428 0.459089 0.528633 Cl\n0.602572 0.959089 0.971367 Cl\n0.102572 0.540911 0.471367 Cl\n0.390530 0.985018 0.842548 Cl\n0.890530 0.514982 0.342548 Cl\n0.609470 0.014982 0.157452 Cl\n0.109470 0.485018 0.657452 Cl\n0.239077 0.891779 0.932697 Cl\n0.739077 0.608221 0.432697 Cl\n0.760923 0.108221 0.067303 Cl\n0.260923 0.391779 0.567303 Cl\n0.472113 0.858387 0.070446 Cl\n0.972113 0.641613 0.570446 Cl\n0.527887 0.141613 0.929554 Cl\n0.027887 0.358387 0.429554 Cl\n0.259638 0.928922 0.126040 Cl\n0.759638 0.571078 0.626040 Cl\n0.740362 0.071078 0.873960 Cl\n0.240362 0.428922 0.373960 Cl\n0.493279 0.920834 0.261723 Cl\n0.993279 0.579166 0.761723 Cl\n0.506721 0.079166 0.738277 Cl\n0.006721 0.420834 0.238277 Cl\n0.438989 0.817822 0.901325 O\n0.938989 0.682178 0.401325 O\n0.561011 0.182178 0.098675 O\n0.061011 0.317822 0.598675 O\n0.379554 0.074129 0.191038 O\n0.879554 0.425871 0.691038 O\n0.620446 0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
"nsites": 292,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
"energy_per_atom": -5.2537265958219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1513.85616598,
"band_gap": 1.4835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.009545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
}
]
}