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=-energy&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11519",
"results": [
{
"id": "mp-1013795",
"created_at": "2022-09-04T14:48:29.563043Z",
"structure_string": "Li12 Ge12 Mo8 O48\n1.0\n-6.188598 6.188598 6.188598\n6.188598 -6.188598 6.188598\n6.188598 6.188598 -6.188598\nLi Ge Mo O\n12 12 8 48\ndirect\n0.750000 0.625000 0.875000 Li\n0.250000 0.875000 0.625000 Li\n0.625000 0.250000 0.875000 Li\n0.875000 0.750000 0.625000 Li\n0.875000 0.625000 0.250000 Li\n0.625000 0.875000 0.750000 Li\n0.250000 0.375000 0.125000 Li\n0.750000 0.125000 0.375000 Li\n0.375000 0.750000 0.125000 Li\n0.125000 0.250000 0.375000 Li\n0.125000 0.375000 0.750000 Li\n0.375000 0.125000 0.250000 Li\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.516748 0.398067 0.814674 O\n0.814674 0.516748 0.398067 O\n0.797926 0.881318 0.983252 O\n0.416608 0.101933 0.618682 O\n0.881318 0.398067 0.083392 O\n0.685326 0.083392 0.702074 O\n0.814674 0.797926 0.416608 O\n0.398067 0.814674 0.516748 O\n0.618682 0.702074 0.516748 O\n0.416608 0.814674 0.797926 O\n0.398067 0.083392 0.881318 O\n0.101933 0.983252 0.685326 O\n0.983252 0.685326 0.101933 O\n0.797926 0.416608 0.814674 O\n0.516748 0.618682 0.702074 O\n0.702074 0.516748 0.618682 O\n0.083392 0.881318 0.398067 O\n0.983252 0.797926 0.881318 O\n0.083392 0.702074 0.685326 O\n0.381318 0.297926 0.483252 O\n0.618682 0.416608 0.101933 O\n0.101933 0.618682 0.416608 O\n0.702074 0.685326 0.083392 O\n0.685326 0.101933 0.983252 O\n0.483252 0.601933 0.185326 O\n0.185326 0.483252 0.601933 O\n0.202074 0.118682 0.016748 O\n0.583392 0.898067 0.381318 O\n0.118682 0.601933 0.916608 O\n0.314674 0.916608 0.297926 O\n0.185326 0.202074 0.583392 O\n0.601933 0.185326 0.483252 O\n0.314674 0.898067 0.016748 O\n0.297926 0.314674 0.916608 O\n0.898067 0.381318 0.583392 O\n0.118682 0.016748 0.202074 O\n0.381318 0.583392 0.898067 O\n0.916608 0.297926 0.314674 O\n0.016748 0.202074 0.118682 O\n0.916608 0.118682 0.601933 O\n0.297926 0.483252 0.381318 O\n0.483252 0.381318 0.297926 O\n0.202074 0.583392 0.185326 O\n0.016748 0.314674 0.898067 O\n0.898067 0.016748 0.314674 O\n0.601933 0.916608 0.118682 O\n0.583392 0.185326 0.202074 O\n0.881318 0.983252 0.797926 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ge",
"Mo",
"O"
],
"chemical_system": "Ge-Li-Mo-O",
"density": 4.362067855067459,
"density_atomic": 0.0843826534339974,
"volume": 948.0621519276419,
"volume_molar": 7.136704660170957,
"formula_full": "Li12 Ge12 Mo8 O48",
"formula_reduced": "Li3Ge3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -570.4101272400001,
"energy_per_atom": -7.130126590500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.81812724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.387000Z",
"spacegroup": 230
},
{
"id": "mp-556279",
"created_at": "2022-09-04T14:47:09.328954Z",
"structure_string": "K8 Ni8 Mo12 O48\n1.0\n9.103495 0.000000 0.000000\n0.000000 7.058722 0.000000\n0.000000 6.239361 19.131641\nK Ni Mo O\n8 8 12 48\ndirect\n0.489328 0.502843 0.227426 K\n0.955576 0.812163 0.406336 K\n0.010672 0.502843 0.727426 K\n0.044424 0.187837 0.593664 K\n0.510672 0.497157 0.772574 K\n0.544424 0.812163 0.906336 K\n0.455576 0.187837 0.093664 K\n0.989328 0.497157 0.272574 K\n0.651662 0.276430 0.635353 Ni\n0.074059 0.078640 0.058323 Ni\n0.151662 0.723570 0.864647 Ni\n0.848338 0.276430 0.135353 Ni\n0.348338 0.723570 0.364647 Ni\n0.925941 0.921360 0.941677 Ni\n0.425941 0.078640 0.558323 Ni\n0.574059 0.921360 0.441677 Ni\n0.231030 0.195872 0.901785 Mo\n0.157583 0.047400 0.228534 Mo\n0.337475 0.587688 0.539927 Mo\n0.162525 0.587688 0.039927 Mo\n0.731030 0.804128 0.598215 Mo\n0.342417 0.047400 0.728534 Mo\n0.268970 0.195872 0.401785 Mo\n0.662525 0.412312 0.460073 Mo\n0.837475 0.412312 0.960073 Mo\n0.657583 0.952600 0.271466 Mo\n0.842417 0.952600 0.771466 Mo\n0.768970 0.804128 0.098215 Mo\n0.379992 0.993428 0.387781 O\n0.982236 0.172768 0.220999 O\n0.193561 0.988775 0.148596 O\n0.543103 0.636792 0.433964 O\n0.165026 0.442445 0.854459 O\n0.337540 0.820746 0.803992 O\n0.443690 0.811093 0.537434 O\n0.298026 0.550291 0.103836 O\n0.251606 0.160985 0.994248 O\n0.620008 0.006572 0.612219 O\n0.456897 0.363208 0.566036 O\n0.043103 0.363208 0.066036 O\n0.090311 0.172026 0.372266 O\n0.556310 0.188907 0.462566 O\n0.806439 0.011225 0.851404 O\n0.751606 0.839015 0.505752 O\n0.693561 0.011225 0.351404 O\n0.293304 0.215883 0.236992 O\n0.837540 0.179254 0.696008 O\n0.798026 0.449709 0.396164 O\n0.834974 0.557555 0.145541 O\n0.517764 0.172768 0.720999 O\n0.590311 0.827974 0.127734 O\n0.735873 0.375012 0.039874 O\n0.879992 0.006572 0.112219 O\n0.764127 0.375012 0.539874 O\n0.793304 0.784117 0.263008 O\n0.248394 0.160985 0.494248 O\n0.909689 0.827974 0.627734 O\n0.017764 0.827232 0.779001 O\n0.956897 0.636792 0.933964 O\n0.701974 0.449709 0.896164 O\n0.409689 0.172026 0.872266 O\n0.748394 0.839015 0.005752 O\n0.706696 0.784117 0.763008 O\n0.665026 0.557555 0.645541 O\n0.235873 0.624988 0.460126 O\n0.306439 0.988775 0.648596 O\n0.201974 0.550291 0.603836 O\n0.120008 0.993428 0.887781 O\n0.943690 0.188907 0.962566 O\n0.162460 0.820746 0.303992 O\n0.206696 0.215883 0.736992 O\n0.056310 0.811093 0.037434 O\n0.482236 0.827232 0.279001 O\n0.662460 0.179254 0.196008 O\n0.264127 0.624988 0.960126 O\n0.334974 0.442445 0.354459 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Ni",
"Mo",
"O"
],
"chemical_system": "K-Mo-Ni-O",
"density": 3.6490620028528267,
"density_atomic": 0.06181973419218031,
"volume": 1229.380892576102,
"volume_molar": 9.741453661510166,
"formula_full": "K8 Ni8 Mo12 O48",
"formula_reduced": "K2Ni2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -570.41441646,
"energy_per_atom": -7.505452848157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.68641646,
"band_gap": 3.2782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9958133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.295000Z",
"spacegroup": 14
},
{
"id": "mp-863411",
"created_at": "2022-09-04T14:42:45.361911Z",
"structure_string": "V18 Ag7 O48\n1.0\n-8.360051 0.000000 0.000000\n3.556037 9.834897 0.000000\n-1.758117 -4.900772 -11.808891\nV Ag O\n18 7 48\ndirect\n0.178358 0.073991 0.078791 V\n0.485963 0.593166 0.920802 V\n0.155579 0.258879 0.919508 V\n0.144566 0.823085 0.540876 V\n0.478140 0.155700 0.539875 V\n0.811569 0.490382 0.540894 V\n0.863432 0.598173 0.810462 V\n0.196448 0.932048 0.810323 V\n0.526963 0.265661 0.807055 V\n0.470903 0.735122 0.189747 V\n0.808435 0.069044 0.193049 V\n0.139416 0.404084 0.196511 V\n0.522104 0.843002 0.459303 V\n0.188960 0.510502 0.460141 V\n0.855460 0.177479 0.460294 V\n0.506424 0.413128 0.081638 V\n0.846682 0.741542 0.079068 V\n0.820754 0.923101 0.919363 V\n0.191015 0.370602 0.681099 Ag\n0.142676 0.962527 0.318563 Ag\n0.475248 0.296556 0.319887 Ag\n0.524209 0.702989 0.680840 Ag\n0.858410 0.035437 0.679643 Ag\n0.810118 0.631174 0.319935 Ag\n0.787929 0.252249 0.021050 Ag\n0.300558 0.500562 0.552665 O\n0.058104 0.253635 0.813065 O\n0.389645 0.587368 0.814243 O\n0.275327 0.079592 0.185036 O\n0.033108 0.833978 0.449056 O\n0.366103 0.166264 0.448234 O\n0.034179 0.071268 0.928442 O\n0.369941 0.406302 0.928438 O\n0.701014 0.738445 0.928040 O\n0.747782 0.589456 0.676223 O\n0.081284 0.922798 0.676349 O\n0.414047 0.256090 0.675941 O\n0.982159 0.797445 0.827479 O\n0.314969 0.130906 0.827071 O\n0.648863 0.464314 0.826843 O\n0.352217 0.833952 0.270033 O\n0.686759 0.168094 0.269225 O\n0.015169 0.502238 0.271773 O\n0.363207 0.963229 0.538675 O\n0.696075 0.296079 0.538894 O\n0.029491 0.629817 0.539018 O\n0.398829 0.699467 0.045137 O\n0.731915 0.033382 0.043985 O\n0.066700 0.365573 0.041941 O\n0.268786 0.968358 0.953834 O\n0.934507 0.633115 0.953294 O\n0.596410 0.301242 0.953483 O\n0.636743 0.037452 0.461437 O\n0.969929 0.370042 0.461656 O\n0.303928 0.704242 0.461659 O\n0.314501 0.832755 0.730142 O\n0.647616 0.166716 0.730667 O\n0.981100 0.498889 0.729719 O\n0.013413 0.196131 0.171179 O\n0.685910 0.867575 0.170757 O\n0.359099 0.538882 0.170626 O\n0.587301 0.744770 0.324577 O\n0.918683 0.076161 0.325012 O\n0.255225 0.410820 0.326807 O\n0.297965 0.261840 0.072419 O\n0.634491 0.594003 0.070419 O\n0.965431 0.926573 0.070607 O\n0.634136 0.833574 0.551814 O\n0.967245 0.167017 0.552207 O\n0.724165 0.920385 0.813853 O\n0.607078 0.412778 0.184620 O\n0.942892 0.745955 0.184911 O\n0.699041 0.499828 0.448842 O\n",
"nsites": 73,
"nelements": 3,
"elements": [
"V",
"Ag",
"O"
],
"chemical_system": "Ag-O-V",
"density": 4.173018248967423,
"density_atomic": 0.07518565774278867,
"volume": 970.9298580552978,
"volume_molar": 8.00969352506277,
"formula_full": "V18 Ag7 O48",
"formula_reduced": "V18Ag7O48",
"formula_anonymous": "A7B18C48",
"energy": -570.41986606,
"energy_per_atom": -7.8139707679452055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.84386606,
"band_gap": 0.7470000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.238000Z",
"spacegroup": 1
},
{
"id": "mp-571553",
"created_at": "2022-09-04T14:42:12.861619Z",
"structure_string": "Sn4 H72 C24 Br12 N4\n1.0\n6.591608 0.000000 0.000000\n0.000000 12.046738 0.000000\n0.000000 0.000000 19.245455\nSn H C Br N\n4 72 24 12 4\ndirect\n0.581466 0.999520 0.750000 Sn\n0.418534 0.499520 0.750000 Sn\n0.581466 0.500480 0.250000 Sn\n0.418534 0.000480 0.250000 Sn\n0.667026 0.716970 0.250000 H\n0.786788 0.738573 0.919794 H\n0.773659 0.275045 0.920705 H\n0.960046 0.116560 0.429111 H\n0.783607 0.929437 0.203165 H\n0.027525 0.128677 0.578946 H\n0.027525 0.371323 0.078946 H\n0.759736 0.371139 0.992216 H\n0.771435 0.631540 0.515390 H\n0.960046 0.383440 0.570889 H\n0.972475 0.628677 0.921054 H\n0.863613 0.645649 0.297056 H\n0.759736 0.128861 0.007784 H\n0.039954 0.616560 0.070889 H\n0.240264 0.871139 0.992216 H\n0.240264 0.871139 0.507784 H\n0.773659 0.224955 0.079295 H\n0.759736 0.128861 0.492216 H\n0.226341 0.724955 0.079295 H\n0.972475 0.628677 0.578946 H\n0.960046 0.383440 0.929111 H\n0.771435 0.631540 0.984610 H\n0.136387 0.145649 0.297056 H\n0.188039 0.557560 0.250000 H\n0.039954 0.616560 0.429111 H\n0.188039 0.942440 0.750000 H\n0.863613 0.645649 0.202944 H\n0.027525 0.371323 0.421054 H\n0.786788 0.761427 0.080206 H\n0.811961 0.442440 0.750000 H\n0.786788 0.738573 0.580206 H\n0.332974 0.216970 0.250000 H\n0.783607 0.929437 0.296835 H\n0.773659 0.224955 0.420705 H\n0.783607 0.570563 0.703165 H\n0.332974 0.283030 0.750000 H\n0.136387 0.145649 0.202944 H\n0.213212 0.238573 0.919794 H\n0.216393 0.070563 0.703165 H\n0.667026 0.783030 0.750000 H\n0.213212 0.261427 0.419794 H\n0.039954 0.883440 0.929111 H\n0.136387 0.354351 0.702944 H\n0.863613 0.854351 0.797056 H\n0.972475 0.871323 0.078946 H\n0.226341 0.775045 0.579295 H\n0.228565 0.131540 0.515390 H\n0.228565 0.131540 0.984610 H\n0.226341 0.775045 0.920705 H\n0.863613 0.854351 0.702944 H\n0.136387 0.354351 0.797056 H\n0.039954 0.883440 0.570889 H\n0.759736 0.371139 0.507784 H\n0.216393 0.429437 0.203165 H\n0.216393 0.429437 0.296835 H\n0.226341 0.724955 0.420705 H\n0.811961 0.057560 0.250000 H\n0.228565 0.368460 0.484610 H\n0.216393 0.070563 0.796835 H\n0.213212 0.238573 0.580206 H\n0.786788 0.761427 0.419794 H\n0.027525 0.128677 0.921054 H\n0.960046 0.116560 0.070889 H\n0.783607 0.570563 0.796835 H\n0.771435 0.868460 0.484610 H\n0.240264 0.628861 0.007784 H\n0.228565 0.368460 0.015390 H\n0.240264 0.628861 0.492216 H\n0.771435 0.868460 0.015390 H\n0.213212 0.261427 0.080206 H\n0.972475 0.871323 0.421054 H\n0.773659 0.275045 0.579295 H\n0.770801 0.645772 0.250000 C\n0.741067 0.975275 0.250000 C\n0.138552 0.674418 0.042713 C\n0.874252 0.681861 0.547235 C\n0.874252 0.681861 0.952765 C\n0.138552 0.825582 0.957287 C\n0.125748 0.318139 0.452765 C\n0.874252 0.818139 0.452765 C\n0.874252 0.818139 0.047235 C\n0.125748 0.318139 0.047235 C\n0.125748 0.181861 0.547235 C\n0.229199 0.354228 0.750000 C\n0.741067 0.524725 0.750000 C\n0.770801 0.854228 0.750000 C\n0.861448 0.325582 0.957287 C\n0.138552 0.825582 0.542713 C\n0.861448 0.174418 0.457287 C\n0.138552 0.674418 0.457287 C\n0.258933 0.475275 0.250000 C\n0.258933 0.024725 0.750000 C\n0.861448 0.174418 0.042713 C\n0.861448 0.325582 0.542713 C\n0.229199 0.145772 0.250000 C\n0.125748 0.181861 0.952765 C\n0.592456 0.996520 0.895097 Br\n0.762806 0.311816 0.250000 Br\n0.592456 0.503480 0.104903 Br\n0.407544 0.003480 0.104903 Br\n0.592456 0.503480 0.395097 Br\n0.592456 0.996520 0.604903 Br\n0.762806 0.188184 0.750000 Br\n0.407544 0.003480 0.395097 Br\n0.407544 0.496520 0.604903 Br\n0.237194 0.688184 0.750000 Br\n0.407544 0.496520 0.895097 Br\n0.237194 0.811816 0.250000 Br\n0.993533 0.250000 0.000000 N\n0.006467 0.750000 0.500000 N\n0.006467 0.750000 0.000000 N\n0.993533 0.250000 0.500000 N\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Sn",
"density": 2.0107557706927683,
"density_atomic": 0.07590475255225247,
"volume": 1528.2310540456099,
"volume_molar": 7.933812518332613,
"formula_full": "Sn4 H72 C24 Br12 N4",
"formula_reduced": "SnH18C6Br3N",
"formula_anonymous": "ABC3D6E18",
"energy": -570.43914081,
"energy_per_atom": -4.917578800086207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.58714081,
"band_gap": 3.515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.927000Z",
"spacegroup": 57
},
{
"id": "mp-1214918",
"created_at": "2022-09-04T14:39:12.268632Z",
"structure_string": "B6 C36 Br6 N6 F30\n1.0\n7.938894 8.599832 0.000000\n-7.938894 8.599832 0.000000\n0.000000 7.540926 9.364180\nB C Br N F\n6 36 6 6 30\ndirect\n0.514418 0.325392 0.875721 B\n0.485582 0.674608 0.124279 B\n0.674608 0.485582 0.624279 B\n0.325392 0.514418 0.375721 B\n0.458397 0.541603 0.750000 B\n0.541603 0.458397 0.250000 B\n0.307647 0.035983 0.726517 C\n0.692353 0.964017 0.273483 C\n0.964017 0.692353 0.773483 C\n0.035983 0.307647 0.226517 C\n0.667088 0.816541 0.507506 C\n0.332912 0.183459 0.492494 C\n0.183459 0.332912 0.992494 C\n0.816541 0.667088 0.007506 C\n0.739676 0.185365 0.693380 C\n0.260324 0.814635 0.306620 C\n0.814635 0.260324 0.806620 C\n0.185365 0.739676 0.193380 C\n0.386879 0.266007 0.613489 C\n0.613121 0.733993 0.386511 C\n0.733993 0.613121 0.886511 C\n0.266007 0.386879 0.113489 C\n0.827460 0.097680 0.692252 C\n0.172540 0.902320 0.307748 C\n0.902320 0.172540 0.807748 C\n0.097680 0.827460 0.192252 C\n0.908904 0.091096 0.750000 C\n0.091096 0.908904 0.250000 C\n0.622909 0.708336 0.507645 C\n0.377091 0.291664 0.492355 C\n0.291664 0.377091 0.992355 C\n0.708336 0.622909 0.007645 C\n0.730670 0.269330 0.750000 C\n0.269330 0.730670 0.250000 C\n0.299136 0.057454 0.606533 C\n0.700864 0.942546 0.393467 C\n0.942546 0.700864 0.893467 C\n0.057454 0.299136 0.106533 C\n0.351982 0.141141 0.729493 C\n0.648018 0.858859 0.270507 C\n0.858859 0.648018 0.770507 C\n0.141141 0.351982 0.229493 C\n0.337681 0.662319 0.750000 Br\n0.662319 0.337681 0.250000 Br\n0.527178 0.837289 0.953859 Br\n0.472822 0.162711 0.046141 Br\n0.162711 0.472822 0.546141 Br\n0.837289 0.527178 0.453859 Br\n0.640204 0.359796 0.750000 N\n0.359796 0.640204 0.250000 N\n0.420754 0.413642 0.873235 N\n0.579246 0.586358 0.126765 N\n0.586358 0.579246 0.626765 N\n0.413642 0.420754 0.373235 N\n0.661950 0.187458 0.637404 F\n0.338050 0.812542 0.362596 F\n0.812542 0.338050 0.862596 F\n0.187458 0.661950 0.137404 F\n0.676362 0.802048 0.621000 F\n0.323638 0.197952 0.379000 F\n0.197952 0.323638 0.879000 F\n0.802048 0.676362 0.121000 F\n0.432639 0.364277 0.619346 F\n0.567361 0.635723 0.380654 F\n0.635723 0.567361 0.880654 F\n0.364277 0.432639 0.119346 F\n0.993593 0.006407 0.750000 F\n0.006407 0.993593 0.250000 F\n0.273832 0.915427 0.837999 F\n0.726168 0.084573 0.162001 F\n0.084573 0.726168 0.662001 F\n0.915427 0.273832 0.337999 F\n0.834028 0.018823 0.636496 F\n0.165972 0.981177 0.363504 F\n0.981177 0.165972 0.863504 F\n0.018823 0.834028 0.136496 F\n0.361287 0.120476 0.844965 F\n0.638713 0.879525 0.155035 F\n0.879524 0.638713 0.655035 F\n0.120476 0.361287 0.344965 F\n0.258567 0.956663 0.600930 F\n0.741433 0.043337 0.399070 F\n0.043337 0.741433 0.899070 F\n0.956663 0.258567 0.100930 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"B",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-N",
"density": 2.1177017356997196,
"density_atomic": 0.06569458396421775,
"volume": 1278.6442189169318,
"volume_molar": 9.16687555747383,
"formula_full": "B6 C36 Br6 N6 F30",
"formula_reduced": "BC6BrNF5",
"formula_anonymous": "ABCD5E6",
"energy": -570.44955941,
"energy_per_atom": -6.791066183452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.21955941,
"band_gap": 3.8548,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.667000Z",
"spacegroup": 15
},
{
"id": "mp-561571",
"created_at": "2022-09-04T14:43:49.122384Z",
"structure_string": "Co4 Sn8 H48 O24 F24\n1.0\n5.540884 -6.959422 0.594193\n0.973738 7.030968 8.674637\n-7.137785 -6.906632 10.395062\nCo Sn H O F\n4 8 48 24 24\ndirect\n0.500004 0.999933 0.500072 Co\n0.749990 0.500055 0.749930 Co\n0.999999 0.000060 0.999924 Co\n0.250006 0.499950 0.250063 Co\n0.741454 0.510203 0.406301 Sn\n0.991417 0.010296 0.656242 Sn\n0.241786 0.510544 0.905954 Sn\n0.491313 0.010497 0.156280 Sn\n0.008459 0.989448 0.343845 Sn\n0.258305 0.489679 0.593960 Sn\n0.508820 0.989753 0.843561 Sn\n0.758490 0.489566 0.093916 Sn\n0.506489 0.724326 0.260514 H\n0.756590 0.224270 0.510493 H\n0.006389 0.724349 0.760550 H\n0.256751 0.224285 0.010455 H\n0.243396 0.775681 0.489505 H\n0.493624 0.275677 0.739459 H\n0.743270 0.775715 0.989572 H\n0.993469 0.275685 0.239456 H\n0.594046 0.893153 0.367960 H\n0.844079 0.393136 0.617932 H\n0.093899 0.893011 0.868107 H\n0.343860 0.393030 0.118096 H\n0.156175 0.607012 0.381898 H\n0.405946 0.106888 0.632034 H\n0.655932 0.606826 0.882084 H\n0.906064 0.106951 0.131883 H\n0.079522 0.873927 0.158224 H\n0.329325 0.373875 0.408318 H\n0.579736 0.873906 0.658118 H\n0.829806 0.374040 0.908073 H\n0.670297 0.626061 0.591878 H\n0.920612 0.126188 0.841715 H\n0.170554 0.626032 0.091723 H\n0.420144 0.125987 0.341929 H\n0.169858 0.874818 0.521023 H\n0.419985 0.374846 0.770872 H\n0.669737 0.874786 0.021005 H\n0.919808 0.374653 0.270849 H\n0.580150 0.625272 0.229192 H\n0.830110 0.125077 0.478980 H\n0.080056 0.625252 0.729109 H\n0.330303 0.125301 0.978963 H\n0.579322 0.798174 0.471155 H\n0.829515 0.298314 0.721047 H\n0.078986 0.798188 0.971237 H\n0.329017 0.298153 0.221314 H\n0.170927 0.701796 0.278765 H\n0.420579 0.201733 0.528919 H\n0.670556 0.701760 0.778889 H\n0.921087 0.201883 0.028667 H\n0.895609 0.778549 0.154352 H\n0.145601 0.278342 0.404347 H\n0.395675 0.778375 0.654261 H\n0.645832 0.278287 0.904156 H\n0.854278 0.721739 0.595759 H\n0.104511 0.221509 0.845597 H\n0.354287 0.721623 0.095707 H\n0.604206 0.221595 0.345812 H\n0.129782 0.605963 0.316579 O\n0.379674 0.105924 0.566696 O\n0.629782 0.605984 0.816677 O\n0.879692 0.106048 0.066514 O\n0.620250 0.893966 0.433357 O\n0.870295 0.394112 0.683283 O\n0.120358 0.894043 0.933412 O\n0.370162 0.393963 0.183477 O\n0.269577 0.871499 0.485233 O\n0.519723 0.371502 0.735095 O\n0.769561 0.871543 0.985247 O\n0.019724 0.371499 0.235163 O\n0.480257 0.628501 0.264877 O\n0.730428 0.128446 0.514808 O\n0.980276 0.628538 0.764850 O\n0.230445 0.128474 0.014703 O\n0.774367 0.626100 0.610038 O\n0.024447 0.125888 0.860050 O\n0.274526 0.625920 0.109988 O\n0.524192 0.125969 0.360113 O\n0.975641 0.874195 0.139915 O\n0.225395 0.374021 0.390035 O\n0.475741 0.873973 0.639913 O\n0.725685 0.373954 0.889935 O\n0.488480 0.368409 0.460338 F\n0.738555 0.868398 0.710472 F\n0.988782 0.368570 0.960157 F\n0.238288 0.868575 0.210602 F\n0.261409 0.131443 0.289517 F\n0.511239 0.631557 0.539834 F\n0.761699 0.131582 0.789359 F\n0.011552 0.631442 0.039689 F\n0.747738 0.380874 0.318470 F\n0.997777 0.880943 0.568590 F\n0.247973 0.380985 0.818366 F\n0.497604 0.881045 0.068459 F\n0.002179 0.118915 0.431499 F\n0.252079 0.619152 0.681535 F\n0.502446 0.119034 0.931408 F\n0.752279 0.619071 0.181719 F\n0.950878 0.118775 0.239113 F\n0.200659 0.618803 0.489309 F\n0.450957 0.118860 0.739253 F\n0.700454 0.618723 0.989403 F\n0.799420 0.381146 0.510617 F\n0.048909 0.881130 0.760839 F\n0.299493 0.381250 0.010736 F\n0.549158 0.881282 0.260757 F\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Co",
"Sn",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-Sn",
"density": 2.7240608237155897,
"density_atomic": 0.08543521313598103,
"volume": 1264.1157672083552,
"volume_molar": 7.048780636170471,
"formula_full": "Co4 Sn8 H48 O24 F24",
"formula_reduced": "CoSn2H12(OF)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -570.4824998700001,
"energy_per_atom": -5.2822453691666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.35449987,
"band_gap": 2.5957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.576000Z",
"spacegroup": 2
},
{
"id": "mp-1220880",
"created_at": "2022-09-04T14:41:31.495856Z",
"structure_string": "Ni4 H32 C16 N12 O24\n1.0\n-8.477272 -0.000004 0.000000\n0.000000 0.000000 -8.788383\n-0.000005 -11.920257 0.000000\nNi H C N O\n4 32 16 12 24\ndirect\n0.249056 0.250223 0.749216 Ni\n0.250942 0.249779 0.249215 Ni\n0.750943 0.750222 0.249215 Ni\n0.749056 0.749776 0.749217 Ni\n0.242549 0.329066 0.996747 H\n0.257451 0.170934 0.496747 H\n0.742549 0.670934 0.996747 H\n0.757451 0.829066 0.496747 H\n0.080160 0.749607 0.881941 H\n0.422068 0.758115 0.120640 H\n0.077932 0.741885 0.620640 H\n0.419840 0.750393 0.381940 H\n0.922068 0.241885 0.120640 H\n0.580160 0.250393 0.881941 H\n0.919840 0.249607 0.381941 H\n0.577932 0.258115 0.620640 H\n0.908960 0.072390 0.789356 H\n0.597585 0.071737 0.209706 H\n0.902415 0.428263 0.709706 H\n0.591041 0.427610 0.289356 H\n0.097585 0.928263 0.209706 H\n0.408960 0.927610 0.789356 H\n0.091041 0.572390 0.289356 H\n0.402415 0.571738 0.709706 H\n0.174434 0.929549 0.914278 H\n0.328227 0.935242 0.083483 H\n0.171773 0.564758 0.583483 H\n0.325566 0.570451 0.414278 H\n0.828227 0.064758 0.083483 H\n0.674434 0.070451 0.914278 H\n0.825566 0.429549 0.414278 H\n0.671773 0.435242 0.583483 H\n0.331059 0.540520 0.050001 H\n0.168942 0.959479 0.550001 H\n0.831058 0.459480 0.050001 H\n0.668942 0.040521 0.550001 H\n0.979862 0.014823 0.723754 C\n0.522543 0.016542 0.274475 C\n0.977458 0.483458 0.774475 C\n0.520137 0.485177 0.223754 C\n0.022543 0.983458 0.274475 C\n0.479863 0.985177 0.723754 C\n0.020137 0.514823 0.223754 C\n0.477458 0.516542 0.774475 C\n0.248090 0.203758 0.998103 C\n0.251910 0.296243 0.498103 C\n0.748090 0.796242 0.998103 C\n0.751910 0.703758 0.498103 C\n0.249460 0.743305 0.002118 C\n0.250540 0.756696 0.502118 C\n0.749460 0.256695 0.002118 C\n0.750540 0.243305 0.502118 C\n0.232564 0.590514 0.013582 N\n0.267434 0.909485 0.513582 N\n0.732565 0.409485 0.013582 N\n0.767435 0.090515 0.513582 N\n0.159521 0.814298 0.926908 N\n0.345321 0.819783 0.071602 N\n0.154679 0.680218 0.571602 N\n0.340479 0.685703 0.426909 N\n0.845321 0.180217 0.071602 N\n0.659521 0.185703 0.926908 N\n0.840480 0.314297 0.426908 N\n0.654679 0.319783 0.571602 N\n0.937741 0.882827 0.692484 O\n0.563235 0.884360 0.307326 O\n0.936764 0.615640 0.807325 O\n0.562260 0.617173 0.192484 O\n0.063236 0.115640 0.307326 O\n0.437740 0.117173 0.692484 O\n0.062260 0.382827 0.192485 O\n0.436764 0.384360 0.807325 O\n0.243309 0.133947 0.904497 O\n0.257508 0.136268 0.092487 O\n0.242492 0.363732 0.592486 O\n0.256691 0.366053 0.404498 O\n0.757508 0.863732 0.092487 O\n0.743310 0.866053 0.904497 O\n0.756690 0.633947 0.404498 O\n0.742492 0.636268 0.592487 O\n0.099344 0.083403 0.684522 O\n0.403005 0.087048 0.310073 O\n0.096995 0.412951 0.810072 O\n0.400656 0.416596 0.184523 O\n0.903005 0.912951 0.310073 O\n0.599344 0.916597 0.684522 O\n0.900656 0.583404 0.184523 O\n0.596995 0.587049 0.810072 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O",
"density": 1.8908771346520687,
"density_atomic": 0.09909048632673108,
"volume": 888.0771834123166,
"volume_molar": 6.077415686651485,
"formula_full": "Ni4 H32 C16 N12 O24",
"formula_reduced": "NiH8C4(NO2)3",
"formula_anonymous": "AB3C4D6E8",
"energy": -570.49498038,
"energy_per_atom": -6.482897504318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.51098038,
"band_gap": 0.5109,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0001289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.877000Z",
"spacegroup": 33
},
{
"id": "mp-1217648",
"created_at": "2022-09-04T14:45:09.830991Z",
"structure_string": "U4 Mo30 Se40\n1.0\n9.689172 0.000000 0.000000\n-0.195542 11.657396 0.000000\n-4.437350 -4.010012 13.809291\nU Mo Se\n4 30 40\ndirect\n0.899534 0.600432 0.801615 U\n0.300290 0.199257 0.599682 U\n0.699710 0.800743 0.400318 U\n0.100466 0.399568 0.198385 U\n0.548877 0.391047 0.079547 Mo\n0.948678 0.992763 0.879029 Mo\n0.346773 0.592107 0.679812 Mo\n0.747899 0.191929 0.479504 Mo\n0.147812 0.792029 0.279786 Mo\n0.639560 0.434786 0.937022 Mo\n0.041526 0.035233 0.739200 Mo\n0.440576 0.635282 0.537822 Mo\n0.839766 0.236634 0.337608 Mo\n0.242127 0.835743 0.138214 Mo\n0.650894 0.615998 0.096242 Mo\n0.053580 0.214373 0.895945 Mo\n0.453182 0.815838 0.697189 Mo\n0.851883 0.415968 0.495921 Mo\n0.251922 0.016777 0.295718 Mo\n0.451123 0.608953 0.920453 Mo\n0.852188 0.207971 0.720214 Mo\n0.252101 0.808071 0.520496 Mo\n0.653227 0.407893 0.320188 Mo\n0.051322 0.007237 0.120971 Mo\n0.360440 0.565214 0.062978 Mo\n0.757873 0.164257 0.861786 Mo\n0.160234 0.763366 0.662392 Mo\n0.559424 0.364718 0.462178 Mo\n0.958474 0.964767 0.260800 Mo\n0.349106 0.384002 0.903758 Mo\n0.748078 0.983223 0.704282 Mo\n0.148117 0.584032 0.504079 Mo\n0.546818 0.184162 0.302811 Mo\n0.946420 0.785627 0.104055 Mo\n0.014205 0.247301 0.504948 Se\n0.414486 0.848118 0.305552 Se\n0.814472 0.447223 0.104195 Se\n0.217141 0.047829 0.905766 Se\n0.613968 0.647064 0.704965 Se\n0.386032 0.352936 0.295035 Se\n0.782859 0.952171 0.094234 Se\n0.185528 0.552777 0.895805 Se\n0.585514 0.151882 0.694448 Se\n0.985795 0.752699 0.495052 Se\n0.719862 0.019177 0.322932 Se\n0.119971 0.618681 0.124440 Se\n0.524614 0.222894 0.925384 Se\n0.921338 0.818601 0.724139 Se\n0.320845 0.418423 0.523745 Se\n0.927241 0.451837 0.345855 Se\n0.326602 0.049821 0.149396 Se\n0.725773 0.653395 0.946217 Se\n0.126946 0.251555 0.746014 Se\n0.526248 0.850879 0.545207 Se\n0.749439 0.380458 0.629006 Se\n0.148960 0.980237 0.429160 Se\n0.549539 0.580964 0.229468 Se\n0.946817 0.179786 0.028512 Se\n0.351047 0.776715 0.826409 Se\n0.679155 0.581577 0.476255 Se\n0.078662 0.181399 0.275861 Se\n0.475386 0.777106 0.074616 Se\n0.880029 0.381319 0.875560 Se\n0.280138 0.980823 0.677068 Se\n0.473752 0.149121 0.454793 Se\n0.873054 0.748445 0.253986 Se\n0.274227 0.346605 0.053783 Se\n0.673398 0.950179 0.850604 Se\n0.072759 0.548163 0.654145 Se\n0.648953 0.223285 0.173591 Se\n0.053183 0.820214 0.971488 Se\n0.450461 0.419036 0.770532 Se\n0.851040 0.019763 0.570840 Se\n0.250561 0.619542 0.370994 Se\n",
"nsites": 74,
"nelements": 3,
"elements": [
"U",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-U",
"density": 7.440238733966161,
"density_atomic": 0.04744299779520007,
"volume": 1559.7665290764312,
"volume_molar": 12.693423771398518,
"formula_full": "U4 Mo30 Se40",
"formula_reduced": "U2(Mo3Se4)5",
"formula_anonymous": "A2B15C20",
"energy": -570.51189942,
"energy_per_atom": -7.709620262432432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.63189942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5410479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.109000Z",
"spacegroup": 2
},
{
"id": "mp-14498",
"created_at": "2022-09-04T14:45:17.065235Z",
"structure_string": "Tl4 Mo8 P12 O48\n1.0\n9.030544 0.000000 0.000000\n0.000000 9.450258 0.000000\n0.000000 0.000000 12.510525\nTl Mo P O\n4 8 12 48\ndirect\n0.830572 0.163595 0.250000 Tl\n0.830572 0.336405 0.750000 Tl\n0.169428 0.663595 0.250000 Tl\n0.169428 0.836405 0.750000 Tl\n0.752091 0.969995 0.899828 Mo\n0.247909 0.469995 0.899828 Mo\n0.752091 0.530005 0.399828 Mo\n0.752091 0.969995 0.600172 Mo\n0.247909 0.030005 0.399828 Mo\n0.247909 0.469995 0.600172 Mo\n0.752091 0.530005 0.100172 Mo\n0.247909 0.030005 0.100172 Mo\n0.407456 0.361801 0.369689 P\n0.407456 0.138199 0.630311 P\n0.592544 0.861801 0.130311 P\n0.592544 0.638199 0.869689 P\n0.592544 0.638199 0.630311 P\n0.592544 0.861801 0.369689 P\n0.407456 0.138199 0.869689 P\n0.407456 0.361801 0.130311 P\n0.972027 0.250000 0.500000 P\n0.972027 0.250000 0.000000 P\n0.027973 0.750000 0.500000 P\n0.027973 0.750000 0.000000 P\n0.642015 0.589944 0.750000 O\n0.642015 0.910056 0.250000 O\n0.357985 0.089944 0.750000 O\n0.357985 0.410056 0.250000 O\n0.065091 0.161181 0.421079 O\n0.065091 0.338819 0.578921 O\n0.934909 0.661181 0.078921 O\n0.934909 0.838819 0.921079 O\n0.934909 0.838819 0.578921 O\n0.934909 0.661181 0.421079 O\n0.065091 0.338819 0.921079 O\n0.065091 0.161181 0.078921 O\n0.429914 0.895914 0.384140 O\n0.429914 0.604086 0.615860 O\n0.570086 0.395914 0.115860 O\n0.570086 0.104086 0.884140 O\n0.570086 0.104086 0.615860 O\n0.613299 0.797436 0.621896 O\n0.570086 0.395914 0.384140 O\n0.429914 0.895914 0.115860 O\n0.386701 0.202564 0.378104 O\n0.386701 0.297436 0.621896 O\n0.613299 0.702564 0.121896 O\n0.613299 0.797436 0.878104 O\n0.212956 0.018597 0.250000 O\n0.212956 0.481403 0.750000 O\n0.787044 0.518597 0.250000 O\n0.787044 0.981403 0.750000 O\n0.125902 0.846593 0.070449 O\n0.125902 0.653407 0.929551 O\n0.874098 0.346593 0.429551 O\n0.874098 0.153407 0.570449 O\n0.874098 0.153407 0.929551 O\n0.874098 0.346593 0.070449 O\n0.125902 0.653407 0.570449 O\n0.125902 0.846593 0.429551 O\n0.300110 0.049485 0.937513 O\n0.300110 0.450515 0.062487 O\n0.699890 0.549485 0.562487 O\n0.699890 0.950515 0.437513 O\n0.699890 0.950515 0.062487 O\n0.699890 0.549485 0.937513 O\n0.300110 0.450515 0.437513 O\n0.300110 0.049485 0.562487 O\n0.386701 0.202564 0.121896 O\n0.386701 0.297436 0.878104 O\n0.613299 0.702564 0.378104 O\n0.429914 0.604086 0.884140 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Tl",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Tl",
"density": 4.237758435749163,
"density_atomic": 0.06743717717663739,
"volume": 1067.6603472208108,
"volume_molar": 8.930001242825274,
"formula_full": "Tl4 Mo8 P12 O48",
"formula_reduced": "TlMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -570.52123405,
"energy_per_atom": -7.923906028472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.92923405,
"band_gap": 0.8793000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9987092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.459000Z",
"spacegroup": 57
},
{
"id": "mp-1213730",
"created_at": "2022-09-04T14:39:12.799353Z",
"structure_string": "Cs8 Mg4 Zr4 P12 O48\n1.0\n10.444492 0.000000 0.000000\n0.000000 10.444492 0.000000\n0.000000 0.000000 10.444492\nCs Mg Zr P O\n8 4 4 12 48\ndirect\n0.816317 0.816317 0.816317 Cs\n0.683683 0.183683 0.316317 Cs\n0.183683 0.316317 0.683683 Cs\n0.316317 0.683683 0.183683 Cs\n0.041418 0.041418 0.041418 Cs\n0.458582 0.958582 0.541418 Cs\n0.958582 0.541418 0.458582 Cs\n0.541418 0.458582 0.958582 Cs\n0.607771 0.607771 0.607771 Mg\n0.892229 0.392229 0.107771 Mg\n0.392229 0.107771 0.892229 Mg\n0.107771 0.892229 0.392229 Mg\n0.336292 0.336292 0.336292 Zr\n0.163708 0.663708 0.836292 Zr\n0.663708 0.836292 0.163708 Zr\n0.836292 0.163708 0.663708 Zr\n0.021026 0.205841 0.372509 P\n0.478974 0.794159 0.872509 P\n0.978974 0.705841 0.127491 P\n0.372509 0.021026 0.205841 P\n0.521026 0.294159 0.627491 P\n0.872509 0.478974 0.794159 P\n0.127491 0.978974 0.705841 P\n0.627491 0.521026 0.294159 P\n0.205841 0.372509 0.021026 P\n0.705841 0.127491 0.978974 P\n0.294159 0.627491 0.521026 P\n0.794159 0.872509 0.478974 P\n0.161189 0.257644 0.392420 O\n0.338811 0.742356 0.892420 O\n0.838811 0.757644 0.107580 O\n0.392420 0.161189 0.257644 O\n0.661189 0.242356 0.607580 O\n0.892420 0.338811 0.742356 O\n0.107580 0.838811 0.757644 O\n0.607580 0.661189 0.242356 O\n0.257644 0.392420 0.161189 O\n0.757644 0.107580 0.838811 O\n0.242356 0.607580 0.661189 O\n0.742356 0.892420 0.338811 O\n0.021503 0.064339 0.335301 O\n0.478497 0.935661 0.835301 O\n0.978497 0.564339 0.164699 O\n0.335301 0.021503 0.064339 O\n0.521503 0.435661 0.664699 O\n0.835301 0.478497 0.935661 O\n0.164699 0.978497 0.564339 O\n0.664699 0.521503 0.435661 O\n0.064339 0.335301 0.021503 O\n0.564339 0.164699 0.978497 O\n0.435661 0.664699 0.521503 O\n0.935661 0.835301 0.478497 O\n0.276547 0.496111 0.449694 O\n0.223453 0.503889 0.949694 O\n0.723453 0.996111 0.050306 O\n0.449694 0.276547 0.496111 O\n0.776547 0.003889 0.550306 O\n0.949694 0.223453 0.503889 O\n0.050306 0.723453 0.996111 O\n0.550306 0.776547 0.003889 O\n0.496111 0.449694 0.276547 O\n0.996111 0.050306 0.723453 O\n0.003889 0.550306 0.776547 O\n0.503889 0.949694 0.223453 O\n0.047004 0.788464 0.227787 O\n0.452996 0.211536 0.727787 O\n0.952996 0.288464 0.272213 O\n0.227787 0.047004 0.788464 O\n0.547004 0.711536 0.772213 O\n0.727787 0.452996 0.211536 O\n0.272213 0.952996 0.288464 O\n0.772213 0.547004 0.711536 O\n0.788464 0.227787 0.047004 O\n0.288464 0.272213 0.952996 O\n0.711536 0.772213 0.547004 O\n0.211536 0.727787 0.452996 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Zr",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P-Zr",
"density": 3.884069092386882,
"density_atomic": 0.0667039615641859,
"volume": 1139.3626138212044,
"volume_molar": 9.028160575148439,
"formula_full": "Cs8 Mg4 Zr4 P12 O48",
"formula_reduced": "Cs2MgZr(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -570.52839828,
"energy_per_atom": -7.506952608947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.55239828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9983123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.724000Z",
"spacegroup": 198
},
{
"id": "mp-510473",
"created_at": "2022-09-04T14:45:28.605776Z",
"structure_string": "Fe4 H36 C12 N28 O8\n1.0\n14.138730 0.000000 0.000000\n0.000000 6.490346 0.000000\n0.000000 0.897047 10.525193\nFe H C N O\n4 36 12 28 8\ndirect\n0.750954 0.972756 0.750598 Fe\n0.250954 0.527244 0.249402 Fe\n0.249046 0.027244 0.249402 Fe\n0.749046 0.472756 0.750598 Fe\n0.516907 0.851297 0.762342 H\n0.016907 0.648703 0.237658 H\n0.483093 0.148703 0.237658 H\n0.983093 0.351297 0.762342 H\n0.493321 0.600345 0.796726 H\n0.993321 0.899655 0.203274 H\n0.506679 0.399655 0.203274 H\n0.006679 0.100345 0.796726 H\n0.481731 0.223136 0.745398 H\n0.981731 0.276864 0.254602 H\n0.518269 0.776864 0.254602 H\n0.018269 0.723136 0.745398 H\n0.357573 0.951137 0.806412 H\n0.857573 0.548863 0.193588 H\n0.642427 0.048863 0.193588 H\n0.142427 0.451137 0.806412 H\n0.407278 0.799253 0.940441 H\n0.907278 0.700747 0.059559 H\n0.592722 0.200747 0.059559 H\n0.092722 0.299253 0.940441 H\n0.325749 0.684005 0.837325 H\n0.825749 0.815995 0.162675 H\n0.674251 0.315995 0.162675 H\n0.174251 0.184005 0.837325 H\n0.382659 0.596577 0.623277 H\n0.882659 0.903423 0.376723 H\n0.617341 0.403423 0.376723 H\n0.117341 0.096577 0.623277 H\n0.498441 0.682240 0.573353 H\n0.998441 0.817760 0.426647 H\n0.501559 0.317760 0.426647 H\n0.001559 0.182240 0.573353 H\n0.405601 0.868105 0.587960 H\n0.905601 0.631895 0.412040 H\n0.594399 0.131895 0.412040 H\n0.094399 0.368105 0.587960 H\n0.559897 0.223025 0.750326 C\n0.059897 0.276975 0.249674 C\n0.440103 0.776975 0.249674 C\n0.940103 0.723025 0.750326 C\n0.382585 0.797456 0.842405 C\n0.882585 0.702544 0.157595 C\n0.617415 0.202544 0.157595 C\n0.117415 0.297456 0.842405 C\n0.435229 0.720030 0.626618 C\n0.935229 0.779970 0.373382 C\n0.564771 0.279970 0.373382 C\n0.064771 0.220030 0.626618 C\n0.728249 0.743234 0.612856 N\n0.228249 0.756766 0.387144 N\n0.271751 0.256766 0.387144 N\n0.771751 0.243234 0.612856 N\n0.695481 0.759028 0.507328 N\n0.195481 0.740972 0.492672 N\n0.304519 0.240972 0.492672 N\n0.804519 0.259028 0.507328 N\n0.663943 0.774375 0.404614 N\n0.163943 0.725625 0.595386 N\n0.336057 0.225625 0.595386 N\n0.836057 0.274375 0.404614 N\n0.721149 0.703270 0.885762 N\n0.221149 0.796730 0.114238 N\n0.278851 0.296730 0.114238 N\n0.778851 0.203270 0.885762 N\n0.659866 0.694837 0.965444 N\n0.159866 0.805163 0.034556 N\n0.340134 0.305163 0.034556 N\n0.840134 0.194837 0.965444 N\n0.600481 0.686718 0.042503 N\n0.100481 0.813282 0.957497 N\n0.399519 0.313282 0.957497 N\n0.899519 0.186718 0.042503 N\n0.462772 0.738714 0.761348 N\n0.962772 0.761286 0.238652 N\n0.537228 0.261286 0.238652 N\n0.037228 0.238714 0.761348 N\n0.600158 0.046754 0.750651 O\n0.100158 0.453246 0.249349 O\n0.399842 0.953246 0.249349 O\n0.899842 0.546754 0.750651 O\n0.599482 0.397226 0.754820 O\n0.099482 0.102774 0.245180 O\n0.400518 0.602774 0.245180 O\n0.900518 0.897226 0.754820 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.588553910795513,
"density_atomic": 0.09111174264556653,
"volume": 965.8469637917967,
"volume_molar": 6.609620873378208,
"formula_full": "Fe4 H36 C12 N28 O8",
"formula_reduced": "FeH9C3N7O2",
"formula_anonymous": "AB2C3D7E9",
"energy": -570.55050931,
"energy_per_atom": -6.483528514886364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.92250931,
"band_gap": 3.1653,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0006977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.162000Z",
"spacegroup": 14
},
{
"id": "mp-555644",
"created_at": "2022-09-04T14:45:16.505940Z",
"structure_string": "Al8 Tl12 P12 O48\n1.0\n6.223039 0.000000 0.000000\n0.000000 10.546221 0.000000\n0.000000 0.000000 18.061120\nAl Tl P O\n8 12 12 48\ndirect\n0.742652 0.083027 0.417157 Al\n0.742652 0.083027 0.082843 Al\n0.757348 0.583027 0.917157 Al\n0.257348 0.916973 0.582843 Al\n0.242652 0.416973 0.417157 Al\n0.257348 0.916973 0.917157 Al\n0.242652 0.416973 0.082843 Al\n0.757348 0.583027 0.582843 Al\n0.264869 0.841959 0.358647 Tl\n0.734141 0.859479 0.750000 Tl\n0.764869 0.658041 0.358647 Tl\n0.765859 0.359479 0.250000 Tl\n0.264869 0.841959 0.141353 Tl\n0.735131 0.158041 0.641353 Tl\n0.735131 0.158041 0.858647 Tl\n0.764869 0.658041 0.141353 Tl\n0.235131 0.341959 0.858647 Tl\n0.265859 0.140521 0.250000 Tl\n0.235131 0.341959 0.641353 Tl\n0.234141 0.640521 0.750000 Tl\n0.748680 0.372712 0.459698 P\n0.741929 0.493805 0.750000 P\n0.751320 0.872712 0.959698 P\n0.248680 0.127288 0.459698 P\n0.758071 0.993805 0.250000 P\n0.251320 0.627288 0.540302 P\n0.748680 0.372712 0.040302 P\n0.248680 0.127288 0.040302 P\n0.751320 0.872712 0.540302 P\n0.258071 0.506195 0.250000 P\n0.241929 0.006195 0.750000 P\n0.251320 0.627288 0.959698 P\n0.460418 0.574613 0.921981 O\n0.738562 0.227581 0.471100 O\n0.746368 0.587045 0.817490 O\n0.570427 0.909557 0.906959 O\n0.534103 0.414011 0.750000 O\n0.288422 0.069970 0.962030 O\n0.929573 0.409557 0.093041 O\n0.057668 0.587579 0.250000 O\n0.711578 0.930030 0.462030 O\n0.211578 0.569970 0.462030 O\n0.753632 0.087045 0.317490 O\n0.965897 0.914011 0.250000 O\n0.288422 0.069970 0.537970 O\n0.034103 0.085989 0.750000 O\n0.211578 0.569970 0.037970 O\n0.070427 0.590443 0.593041 O\n0.960418 0.925387 0.578019 O\n0.539582 0.425387 0.421981 O\n0.711578 0.930030 0.037970 O\n0.570427 0.909557 0.593041 O\n0.960418 0.925387 0.921981 O\n0.070427 0.590443 0.906959 O\n0.442332 0.087579 0.750000 O\n0.261438 0.772419 0.971100 O\n0.460418 0.574613 0.578019 O\n0.761438 0.727581 0.971100 O\n0.746368 0.587045 0.682510 O\n0.039582 0.074613 0.078019 O\n0.238562 0.272419 0.028900 O\n0.253632 0.412955 0.317490 O\n0.753632 0.087045 0.182510 O\n0.738562 0.227581 0.028900 O\n0.761438 0.727581 0.528900 O\n0.238562 0.272419 0.471100 O\n0.039582 0.074613 0.421981 O\n0.929573 0.409557 0.406959 O\n0.942332 0.412421 0.750000 O\n0.465897 0.585989 0.250000 O\n0.539582 0.425387 0.078019 O\n0.557668 0.912421 0.250000 O\n0.246368 0.912955 0.682510 O\n0.429573 0.090443 0.406959 O\n0.788422 0.430030 0.962030 O\n0.261438 0.772419 0.528900 O\n0.429573 0.090443 0.093041 O\n0.788422 0.430030 0.537970 O\n0.246368 0.912955 0.817490 O\n0.253632 0.412955 0.182510 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Tl",
"P",
"O"
],
"chemical_system": "Al-O-P-Tl",
"density": 5.33475297462629,
"density_atomic": 0.06749100857730847,
"volume": 1185.343080306215,
"volume_molar": 8.922878598120013,
"formula_full": "Al8 Tl12 P12 O48",
"formula_reduced": "Al2Tl3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -570.58711001,
"energy_per_atom": -7.132338875124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.61111001,
"band_gap": 3.4349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.056000Z",
"spacegroup": 62
}
]
}