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=11574",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11572",
"results": [
{
"id": "mp-773158",
"created_at": "2022-09-04T14:39:15.477048Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n4.428868 8.022915 0.000000\n-4.428868 8.022915 0.000000\n0.000000 7.793851 14.319398\nLi Fe P O\n12 8 12 48\ndirect\n0.104890 0.317239 0.401501 Li\n0.199547 0.540570 0.804597 Li\n0.594075 0.405925 0.500000 Li\n0.459430 0.800453 0.195403 Li\n0.682761 0.895110 0.598499 Li\n0.996151 0.996454 0.254663 Li\n0.318440 0.101970 0.902884 Li\n0.545997 0.197264 0.304715 Li\n0.403486 0.596514 0.000000 Li\n0.802736 0.454003 0.695285 Li\n0.898030 0.681560 0.097116 Li\n0.003546 0.003849 0.745337 Li\n0.243880 0.241191 0.221270 Fe\n0.649971 0.158678 0.917657 Fe\n0.841322 0.350029 0.082343 Fe\n0.758809 0.756120 0.778730 Fe\n0.242453 0.240939 0.722231 Fe\n0.161789 0.645480 0.417388 Fe\n0.354520 0.838211 0.582612 Fe\n0.759061 0.757547 0.277769 Fe\n0.338177 0.892190 0.376923 P\n0.260573 0.217966 0.058446 P\n0.626080 0.188954 0.721913 P\n0.811046 0.373920 0.278087 P\n0.782034 0.739427 0.941554 P\n0.107810 0.661823 0.623077 P\n0.894569 0.335949 0.877330 P\n0.216765 0.256708 0.560262 P\n0.189006 0.625762 0.221475 P\n0.374238 0.810994 0.778525 P\n0.743292 0.783235 0.439738 P\n0.664051 0.105431 0.122670 P\n0.199163 0.388045 0.461665 O\n0.057015 0.327741 0.642355 O\n0.869684 0.182998 0.876352 O\n0.500051 0.184607 0.201496 O\n0.172917 0.443750 0.266908 O\n0.603061 0.205592 0.033039 O\n0.272234 0.096171 0.355128 O\n0.211278 0.384108 0.086898 O\n0.639631 0.274669 0.783340 O\n0.780663 0.904773 0.947820 O\n0.644054 0.298328 0.621710 O\n0.391452 0.200803 0.959877 O\n0.006096 0.221702 0.266053 O\n0.332017 0.057640 0.140419 O\n0.778298 0.993904 0.733947 O\n0.186136 0.865827 0.375793 O\n0.701672 0.355946 0.378290 O\n0.185278 0.497507 0.701219 O\n0.095227 0.219337 0.052180 O\n0.444302 0.172176 0.768072 O\n0.208221 0.599990 0.532687 O\n0.725331 0.360369 0.216660 O\n0.903829 0.727766 0.644872 O\n0.615892 0.788722 0.913102 O\n0.383662 0.207304 0.588111 O\n0.098808 0.270107 0.855503 O\n0.277508 0.636521 0.282513 O\n0.794408 0.396939 0.966961 O\n0.556250 0.827083 0.733092 O\n0.907893 0.776544 0.448284 O\n0.815393 0.499949 0.798504 O\n0.294538 0.646847 0.120355 O\n0.817002 0.130316 0.123648 O\n0.223043 0.003869 0.765293 O\n0.672259 0.942985 0.357645 O\n0.996131 0.776957 0.234707 O\n0.611955 0.800837 0.538335 O\n0.353153 0.705462 0.879645 O\n0.223456 0.092107 0.551716 O\n0.363479 0.722492 0.717487 O\n0.792696 0.616338 0.411889 O\n0.729893 0.901192 0.144497 O\n0.400010 0.791779 0.467313 O\n0.827824 0.555698 0.231928 O\n0.502493 0.814722 0.298781 O\n0.134173 0.813864 0.624207 O\n0.942360 0.667983 0.859581 O\n0.799197 0.608548 0.040123 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7246456670177506,
"density_atomic": 0.07861588422930134,
"volume": 1017.6060574051622,
"volume_molar": 7.660208644903159,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -587.06271028,
"energy_per_atom": -7.3382838785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.03871028,
"band_gap": 2.4012,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9987513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.305000Z",
"spacegroup": 5
},
{
"id": "mp-1202231",
"created_at": "2022-09-04T14:39:34.662047Z",
"structure_string": "Ca8 B20 O52\n1.0\n7.050753 0.000000 0.000000\n0.000000 11.649503 0.000000\n0.000000 4.865605 11.445749\nCa B O\n8 20 52\ndirect\n0.233809 0.509255 0.917928 Ca\n0.733809 0.490745 0.582072 Ca\n0.766191 0.490745 0.082072 Ca\n0.266191 0.509255 0.417928 Ca\n0.251351 0.186995 0.379276 Ca\n0.751351 0.813005 0.120724 Ca\n0.748649 0.813005 0.620724 Ca\n0.248649 0.186995 0.879276 Ca\n0.756670 0.247171 0.360716 B\n0.256670 0.752829 0.139284 B\n0.243330 0.752829 0.639284 B\n0.743330 0.247171 0.860716 B\n0.736226 0.483007 0.834177 B\n0.236226 0.516993 0.665823 B\n0.263774 0.516993 0.165823 B\n0.763774 0.483007 0.334177 B\n0.962221 0.316024 0.485942 B\n0.462221 0.683976 0.014058 B\n0.037779 0.683976 0.514058 B\n0.537779 0.316024 0.985942 B\n0.280932 0.197226 0.131612 B\n0.780932 0.802774 0.368388 B\n0.719068 0.802774 0.868388 B\n0.219068 0.197226 0.631612 B\n0.884162 0.203265 0.695684 B\n0.384162 0.796735 0.804316 B\n0.115838 0.796735 0.304316 B\n0.615838 0.203265 0.195684 B\n0.248181 0.824709 0.213901 O\n0.748181 0.175291 0.286099 O\n0.751819 0.175291 0.786099 O\n0.251819 0.824709 0.713901 O\n0.584261 0.195585 0.425564 O\n0.084261 0.804415 0.074436 O\n0.415739 0.804415 0.574436 O\n0.915739 0.195585 0.925564 O\n0.930353 0.230077 0.425913 O\n0.430353 0.769923 0.074087 O\n0.069647 0.769923 0.574087 O\n0.569647 0.230077 0.925913 O\n0.781347 0.380452 0.792332 O\n0.281347 0.619548 0.707668 O\n0.218653 0.619548 0.207668 O\n0.718653 0.380452 0.292332 O\n0.097996 0.493054 0.109887 O\n0.597996 0.506946 0.390113 O\n0.902004 0.506946 0.890113 O\n0.402004 0.493054 0.609887 O\n0.786773 0.596886 0.233184 O\n0.286773 0.403114 0.266816 O\n0.213227 0.403114 0.766816 O\n0.713227 0.596886 0.733184 O\n0.932429 0.447870 0.410212 O\n0.432429 0.552130 0.089788 O\n0.067571 0.552130 0.589788 O\n0.567571 0.447870 0.910212 O\n0.832602 0.288563 0.588137 O\n0.332602 0.711437 0.911863 O\n0.167398 0.711437 0.411863 O\n0.667398 0.288563 0.088137 O\n0.336394 0.301604 0.023218 O\n0.836394 0.698396 0.476782 O\n0.663606 0.698396 0.976782 O\n0.163606 0.301604 0.523218 O\n0.108223 0.217051 0.183141 O\n0.608223 0.782949 0.316859 O\n0.891777 0.782949 0.816859 O\n0.391777 0.217051 0.683141 O\n0.205425 0.099531 0.098779 O\n0.705425 0.900469 0.401221 O\n0.794575 0.900469 0.901221 O\n0.294575 0.099531 0.598779 O\n0.434199 0.158527 0.219904 O\n0.934199 0.841473 0.280096 O\n0.565801 0.841473 0.780096 O\n0.065801 0.158527 0.719904 O\n0.163078 0.976631 0.390817 O\n0.663078 0.023369 0.109183 O\n0.836922 0.023369 0.609183 O\n0.336922 0.976631 0.890817 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.41772019964215,
"density_atomic": 0.08509477039122897,
"volume": 940.1282785322128,
"volume_molar": 7.076981032221839,
"formula_full": "Ca8 B20 O52",
"formula_reduced": "Ca2B5O13",
"formula_anonymous": "A2B5C13",
"energy": -587.08119521,
"energy_per_atom": -7.338514940125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.35719521,
"band_gap": 0.2428,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9786761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.753000Z",
"spacegroup": 14
},
{
"id": "mp-765226",
"created_at": "2022-09-04T14:47:40.157924Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.693232 0.000000 0.000000\n0.000000 8.487455 0.000000\n0.000000 8.117115 15.249748\nLi Ni P O\n12 12 12 48\ndirect\n0.983342 0.276395 0.936914 Li\n0.031945 0.635649 0.585775 Li\n0.865058 0.014216 0.243623 Li\n0.365058 0.985784 0.256377 Li\n0.531945 0.364351 0.914225 Li\n0.483342 0.723605 0.563086 Li\n0.516658 0.276395 0.436914 Li\n0.468055 0.635649 0.085775 Li\n0.634942 0.014216 0.743623 Li\n0.134942 0.985784 0.756377 Li\n0.968055 0.364351 0.414225 Li\n0.016658 0.723605 0.063086 Li\n0.669753 0.650606 0.401666 Ni\n0.827849 0.329082 0.756770 Ni\n0.666711 0.999131 0.081156 Ni\n0.166711 0.000869 0.418844 Ni\n0.327849 0.670918 0.743230 Ni\n0.169753 0.349394 0.098334 Ni\n0.830247 0.650606 0.901666 Ni\n0.672151 0.329082 0.256770 Ni\n0.833289 0.999131 0.581156 Ni\n0.333289 0.000869 0.918844 Ni\n0.172151 0.670918 0.243230 Ni\n0.330247 0.349394 0.598334 Ni\n0.260703 0.646219 0.412812 P\n0.223825 0.318331 0.768765 P\n0.266456 0.028575 0.075305 P\n0.766456 0.971425 0.424695 P\n0.723825 0.681669 0.731235 P\n0.760703 0.353781 0.087188 P\n0.239297 0.646219 0.912812 P\n0.276175 0.318331 0.268765 P\n0.233544 0.028575 0.575305 P\n0.733544 0.971425 0.924695 P\n0.776175 0.681669 0.231235 P\n0.739297 0.353781 0.587188 P\n0.568049 0.429259 0.604364 O\n0.888562 0.405279 0.631812 O\n0.784260 0.092368 0.966439 O\n0.050599 0.271427 0.820825 O\n0.371967 0.267004 0.837015 O\n0.759591 0.793004 0.281282 O\n0.225141 0.572198 0.511810 O\n0.280947 0.909070 0.176046 O\n0.443840 0.121354 0.038208 O\n0.228884 0.517531 0.697597 O\n0.272144 0.852841 0.370529 O\n0.131112 0.179738 0.050220 O\n0.631112 0.820262 0.449780 O\n0.772144 0.147159 0.129471 O\n0.728884 0.482469 0.802403 O\n0.943840 0.878646 0.461792 O\n0.780947 0.090930 0.323954 O\n0.725141 0.427802 0.988190 O\n0.871967 0.732996 0.662985 O\n0.259591 0.206996 0.218718 O\n0.550599 0.728573 0.679175 O\n0.284260 0.907632 0.533561 O\n0.388562 0.594721 0.868188 O\n0.068049 0.570741 0.895636 O\n0.931951 0.429259 0.104364 O\n0.611438 0.405279 0.131812 O\n0.715740 0.092368 0.466439 O\n0.449401 0.271427 0.320825 O\n0.740409 0.793004 0.781282 O\n0.128033 0.267004 0.337015 O\n0.274859 0.572198 0.011810 O\n0.219053 0.909070 0.676046 O\n0.056160 0.121354 0.538208 O\n0.271116 0.517531 0.197597 O\n0.227856 0.852841 0.870529 O\n0.368888 0.179738 0.550220 O\n0.868888 0.820262 0.949780 O\n0.727856 0.147159 0.629471 O\n0.771116 0.482469 0.302403 O\n0.556160 0.878646 0.961792 O\n0.719053 0.090930 0.823954 O\n0.774859 0.427802 0.488190 O\n0.240409 0.206996 0.718718 O\n0.628033 0.732996 0.162985 O\n0.949401 0.728573 0.179175 O\n0.215740 0.907632 0.033561 O\n0.111438 0.594721 0.368188 O\n0.431951 0.570741 0.395636 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.21397492857221,
"density_atomic": 0.08435878283098606,
"volume": 995.7469415875181,
"volume_molar": 7.138724099499443,
"formula_full": "Li12 Ni12 P12 O48",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -587.0971366699999,
"energy_per_atom": -6.989251627023809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.62913667,
"band_gap": 3.4791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0060529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.798000Z",
"spacegroup": 14
},
{
"id": "mp-554174",
"created_at": "2022-09-04T14:41:53.442391Z",
"structure_string": "Ca8 P8 H32 O44\n1.0\n25.275423 0.000000 0.000000\n0.000000 5.973296 0.000000\n0.000000 2.349595 6.556485\nCa P H O\n8 8 32 44\ndirect\n0.294631 0.893704 0.602270 Ca\n0.705369 0.106296 0.397730 Ca\n0.957579 0.804891 0.395248 Ca\n0.205369 0.893704 0.102270 Ca\n0.794631 0.106296 0.897730 Ca\n0.542421 0.804891 0.895248 Ca\n0.457579 0.195109 0.104752 Ca\n0.042421 0.195109 0.604752 Ca\n0.333282 0.923947 0.089922 P\n0.833282 0.076053 0.410078 P\n0.666718 0.076053 0.910078 P\n0.418563 0.806638 0.855030 P\n0.918563 0.193362 0.644970 P\n0.081437 0.806638 0.355030 P\n0.166718 0.923947 0.589922 P\n0.581437 0.193362 0.144970 P\n0.187074 0.466293 0.865032 H\n0.173312 0.387325 0.370262 H\n0.732429 0.616953 0.195312 H\n0.232429 0.383047 0.304688 H\n0.767571 0.616953 0.695312 H\n0.074108 0.802712 0.988176 H\n0.576961 0.787018 0.489200 H\n0.076961 0.212982 0.010800 H\n0.673312 0.612675 0.129738 H\n0.425892 0.802712 0.488176 H\n0.923039 0.787018 0.989200 H\n0.513324 0.241915 0.544021 H\n0.170631 0.282572 0.753972 H\n0.812926 0.533707 0.134968 H\n0.574108 0.197288 0.511824 H\n0.986676 0.241915 0.044021 H\n0.829369 0.717428 0.246028 H\n0.687074 0.533707 0.634968 H\n0.013324 0.758085 0.955979 H\n0.925892 0.197288 0.011824 H\n0.556567 0.519723 0.603510 H\n0.443433 0.480277 0.396490 H\n0.312926 0.466293 0.365032 H\n0.329369 0.282572 0.253972 H\n0.486676 0.758085 0.455979 H\n0.423039 0.212982 0.510800 H\n0.056567 0.480277 0.896490 H\n0.943433 0.519723 0.103510 H\n0.826688 0.612675 0.629738 H\n0.267571 0.383047 0.804688 H\n0.670631 0.717428 0.746028 H\n0.326688 0.387325 0.870262 H\n0.051848 0.310150 0.908215 O\n0.311096 0.787628 0.301747 O\n0.362517 0.153917 0.080302 O\n0.386571 0.890265 0.655651 O\n0.951847 0.215297 0.114083 O\n0.043813 0.001374 0.370071 O\n0.700821 0.514947 0.220965 O\n0.307616 0.300657 0.366645 O\n0.448152 0.310150 0.408215 O\n0.543813 0.998626 0.129929 O\n0.048153 0.784703 0.885917 O\n0.299179 0.485053 0.779035 O\n0.200821 0.485053 0.279035 O\n0.876648 0.255017 0.455716 O\n0.790012 0.034566 0.573878 O\n0.956187 0.998626 0.629929 O\n0.688904 0.212372 0.698253 O\n0.209988 0.965434 0.426122 O\n0.050098 0.579022 0.387671 O\n0.709988 0.034566 0.073878 O\n0.113429 0.890265 0.155651 O\n0.807616 0.699343 0.133355 O\n0.623352 0.255017 0.955716 O\n0.192384 0.300657 0.866645 O\n0.637483 0.846083 0.919698 O\n0.948152 0.689850 0.091785 O\n0.123352 0.744983 0.544284 O\n0.692384 0.699343 0.633355 O\n0.290012 0.965434 0.926122 O\n0.449902 0.579022 0.887671 O\n0.376648 0.744983 0.044284 O\n0.551848 0.689850 0.591785 O\n0.811096 0.212372 0.198253 O\n0.799179 0.514947 0.720965 O\n0.862517 0.846083 0.419698 O\n0.550098 0.420978 0.112329 O\n0.451847 0.784703 0.385917 O\n0.456187 0.001374 0.870071 O\n0.188904 0.787628 0.801747 O\n0.613429 0.109735 0.344349 O\n0.949902 0.420978 0.612329 O\n0.137483 0.153917 0.580302 O\n0.548153 0.215297 0.614083 O\n0.886571 0.109735 0.844349 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.188551837715228,
"density_atomic": 0.09294034635669855,
"volume": 989.8822589589932,
"volume_molar": 6.47957641225851,
"formula_full": "Ca8 P8 H32 O44",
"formula_reduced": "Ca2P2H8O11",
"formula_anonymous": "A2B2C8D11",
"energy": -587.10418479,
"energy_per_atom": -6.3815672259782605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.87618479,
"band_gap": 4.7158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.636000Z",
"spacegroup": 14
},
{
"id": "mp-1202045",
"created_at": "2022-09-04T14:42:10.264569Z",
"structure_string": "Lu12 Te18 O54\n1.0\n6.985492 0.000000 0.000000\n-2.347210 13.151325 0.000000\n-0.162462 -5.189865 13.754790\nLu Te O\n12 18 54\ndirect\n0.755239 0.540704 0.465200 Lu\n0.244761 0.459296 0.534800 Lu\n0.251191 0.941961 0.527776 Lu\n0.748809 0.058039 0.472224 Lu\n0.166104 0.729549 0.662113 Lu\n0.833896 0.270451 0.337887 Lu\n0.820395 0.776208 0.331719 Lu\n0.179605 0.223792 0.668281 Lu\n0.923408 0.663861 0.074540 Lu\n0.076592 0.336139 0.925460 Lu\n0.512015 0.760905 0.969796 Lu\n0.487985 0.239095 0.030204 Lu\n0.773878 0.826641 0.570295 Te\n0.226122 0.173359 0.429705 Te\n0.646187 0.151898 0.705689 Te\n0.353813 0.848102 0.294311 Te\n0.933252 0.968275 0.228030 Te\n0.066748 0.031725 0.771970 Te\n0.637758 0.644140 0.724945 Te\n0.362242 0.355860 0.275055 Te\n0.730176 0.353811 0.579031 Te\n0.269824 0.646189 0.420969 Te\n0.042045 0.810664 0.931709 Te\n0.957955 0.189336 0.068291 Te\n0.511468 0.964261 0.858246 Te\n0.488532 0.035739 0.141754 Te\n0.135992 0.525225 0.807447 Te\n0.864008 0.474775 0.192553 Te\n0.624122 0.420602 0.883596 Te\n0.375878 0.579398 0.116404 Te\n0.850458 0.912764 0.489679 O\n0.149542 0.087236 0.510321 O\n0.045821 0.848439 0.614109 O\n0.954179 0.151561 0.385891 O\n0.795415 0.703440 0.449158 O\n0.204585 0.296560 0.550842 O\n0.544385 0.036783 0.585978 O\n0.455615 0.963217 0.414022 O\n0.499949 0.254593 0.684222 O\n0.500051 0.745407 0.315778 O\n0.859283 0.185087 0.631422 O\n0.140717 0.814913 0.368578 O\n0.778419 0.938669 0.324342 O\n0.221581 0.061331 0.675658 O\n0.812526 0.995613 0.704821 O\n0.187474 0.004387 0.295179 O\n0.936749 0.815967 0.186267 O\n0.063251 0.184033 0.813733 O\n0.656371 0.786308 0.820994 O\n0.343629 0.213692 0.179006 O\n0.412664 0.640423 0.648862 O\n0.587336 0.359577 0.351138 O\n0.815172 0.668383 0.628050 O\n0.184828 0.331617 0.371950 O\n0.360064 0.780347 0.523087 O\n0.639936 0.219653 0.476913 O\n0.561563 0.447532 0.560938 O\n0.438437 0.552468 0.439062 O\n0.100941 0.597993 0.510242 O\n0.899059 0.402007 0.489758 O\n0.065083 0.719335 0.802812 O\n0.934917 0.280665 0.197188 O\n0.816427 0.255136 0.998414 O\n0.183573 0.744864 0.001586 O\n0.814528 0.720937 0.959914 O\n0.185472 0.279063 0.040086 O\n0.346795 0.888157 0.744157 O\n0.653205 0.111843 0.255843 O\n0.613855 0.911352 0.101922 O\n0.386145 0.088648 0.898078 O\n0.376724 0.890611 0.938217 O\n0.623276 0.109389 0.061783 O\n0.101382 0.504381 0.673815 O\n0.898618 0.495619 0.326185 O\n0.393373 0.608476 0.842329 O\n0.606627 0.391524 0.157671 O\n0.803117 0.615489 0.209409 O\n0.196883 0.384511 0.790591 O\n0.553168 0.671560 0.070036 O\n0.446832 0.328440 0.929964 O\n0.810578 0.332100 0.833088 O\n0.189422 0.667900 0.166912 O\n0.789823 0.494129 0.000186 O\n0.210177 0.505871 0.999814 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Lu",
"Te",
"O"
],
"chemical_system": "Lu-O-Te",
"density": 6.9126576301395275,
"density_atomic": 0.06647507130973494,
"volume": 1263.6315891803883,
"volume_molar": 9.05924678431761,
"formula_full": "Lu12 Te18 O54",
"formula_reduced": "Lu2(TeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -587.10437235,
"energy_per_atom": -6.9893377660714275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.00637235,
"band_gap": 3.0714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.032000Z",
"spacegroup": 2
},
{
"id": "mp-14884",
"created_at": "2022-09-04T14:48:25.395211Z",
"structure_string": "Sr12 Ni6 P12 O48\n1.0\n10.117258 0.000000 0.000000\n0.000000 9.122898 0.000000\n0.000000 1.612050 11.694002\nSr Ni P O\n12 6 12 48\ndirect\n0.849748 0.167509 0.847731 Sr\n0.349748 0.332491 0.152269 Sr\n0.150252 0.832491 0.152269 Sr\n0.650252 0.667509 0.847731 Sr\n0.118392 0.696535 0.504656 Sr\n0.618392 0.803465 0.495344 Sr\n0.881608 0.303465 0.495344 Sr\n0.381608 0.196535 0.504656 Sr\n0.725076 0.163006 0.189709 Sr\n0.225076 0.336994 0.810291 Sr\n0.274924 0.836994 0.810291 Sr\n0.774924 0.663006 0.189709 Sr\n0.890736 0.874695 0.676607 Ni\n0.390736 0.625305 0.323393 Ni\n0.109264 0.125305 0.323393 Ni\n0.609264 0.374695 0.676607 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.433029 0.710571 0.042785 P\n0.933029 0.789429 0.957215 P\n0.566971 0.289429 0.957215 P\n0.066971 0.210571 0.042785 P\n0.075964 0.505598 0.286697 P\n0.575964 0.994402 0.713303 P\n0.924036 0.494402 0.713303 P\n0.424036 0.005598 0.286697 P\n0.399200 0.562605 0.625729 P\n0.899200 0.937395 0.374271 P\n0.600800 0.437395 0.374271 P\n0.100800 0.062605 0.625729 P\n0.576691 0.768706 0.057612 O\n0.076691 0.731294 0.942388 O\n0.423309 0.231294 0.942388 O\n0.923309 0.268706 0.057612 O\n0.382242 0.610790 0.150328 O\n0.882242 0.889210 0.849672 O\n0.617758 0.389210 0.849672 O\n0.117758 0.110790 0.150328 O\n0.419556 0.632382 0.935932 O\n0.919556 0.867618 0.064068 O\n0.580444 0.367618 0.064068 O\n0.080444 0.132382 0.935932 O\n0.345286 0.856696 0.020757 O\n0.845286 0.643304 0.979243 O\n0.654714 0.143304 0.979243 O\n0.154714 0.356696 0.020757 O\n0.188518 0.612984 0.315425 O\n0.688518 0.887016 0.684575 O\n0.811482 0.387016 0.684575 O\n0.311482 0.112984 0.315425 O\n0.964185 0.522369 0.373540 O\n0.464185 0.977631 0.626460 O\n0.035815 0.477631 0.626460 O\n0.535815 0.022369 0.373540 O\n0.133630 0.348836 0.293287 O\n0.633630 0.151164 0.706713 O\n0.866370 0.651164 0.706713 O\n0.366370 0.848836 0.293287 O\n0.021763 0.564925 0.165071 O\n0.521763 0.935075 0.834929 O\n0.131937 0.133095 0.501288 O\n0.631937 0.366905 0.498712 O\n0.868063 0.866905 0.498712 O\n0.368063 0.633095 0.501288 O\n0.955356 0.102550 0.655585 O\n0.455356 0.397450 0.344415 O\n0.044644 0.897450 0.344415 O\n0.544644 0.602550 0.655585 O\n0.101957 0.888480 0.642833 O\n0.601957 0.611520 0.357167 O\n0.898043 0.111520 0.357167 O\n0.398043 0.388480 0.642833 O\n0.206193 0.115594 0.704932 O\n0.706193 0.384406 0.295068 O\n0.793807 0.884406 0.295068 O\n0.293807 0.615594 0.704932 O\n0.478237 0.064925 0.165071 O\n0.978237 0.435075 0.834929 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sr",
"density": 3.912735531835032,
"density_atomic": 0.07226629584533754,
"volume": 1079.341331772886,
"volume_molar": 8.333263369259203,
"formula_full": "Sr12 Ni6 P12 O48",
"formula_reduced": "Sr2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -587.16440533,
"energy_per_atom": -7.527748786282052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.94240533,
"band_gap": 4.2332,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.474000Z",
"spacegroup": 14
},
{
"id": "mp-647862",
"created_at": "2022-09-04T14:47:24.678893Z",
"structure_string": "Cr8 Mo12 O48\n1.0\n9.402776 0.000000 0.000000\n0.000000 9.492028 0.000000\n0.000000 0.000000 13.071083\nCr Mo O\n8 12 48\ndirect\n0.250355 0.534599 0.618444 Cr\n0.749645 0.034599 0.618444 Cr\n0.249645 0.034599 0.881556 Cr\n0.249645 0.465401 0.118444 Cr\n0.750355 0.534599 0.881556 Cr\n0.750355 0.965401 0.118444 Cr\n0.250355 0.965401 0.381556 Cr\n0.749645 0.465401 0.381556 Cr\n0.104553 0.616386 0.355101 Mo\n0.027349 0.750000 0.000000 Mo\n0.972651 0.250000 0.000000 Mo\n0.895447 0.116386 0.355101 Mo\n0.895447 0.383614 0.644899 Mo\n0.604553 0.883614 0.855101 Mo\n0.472651 0.250000 0.500000 Mo\n0.395447 0.116386 0.144899 Mo\n0.527349 0.750000 0.500000 Mo\n0.104553 0.883614 0.644899 Mo\n0.395447 0.383614 0.855101 Mo\n0.604553 0.616386 0.144899 Mo\n0.819963 0.430495 0.523970 O\n0.915239 0.906716 0.641663 O\n0.680037 0.930495 0.976030 O\n0.082910 0.161310 0.908413 O\n0.680037 0.569505 0.023970 O\n0.417090 0.661310 0.591587 O\n0.084761 0.406716 0.641663 O\n0.319963 0.069505 0.023970 O\n0.359676 0.299353 0.169240 O\n0.140324 0.799353 0.330760 O\n0.415239 0.906716 0.858337 O\n0.082910 0.338690 0.091587 O\n0.136488 0.872439 0.932384 O\n0.859676 0.299353 0.330760 O\n0.640324 0.700647 0.830760 O\n0.917090 0.838690 0.091587 O\n0.863512 0.127561 0.067616 O\n0.359676 0.200647 0.830760 O\n0.584761 0.093284 0.141663 O\n0.084761 0.093284 0.358337 O\n0.180037 0.569505 0.476030 O\n0.819083 0.004320 0.259558 O\n0.417090 0.838690 0.408413 O\n0.363512 0.127561 0.432384 O\n0.319963 0.430495 0.976030 O\n0.859676 0.200647 0.669240 O\n0.915239 0.593284 0.358337 O\n0.140324 0.700647 0.669240 O\n0.863512 0.372439 0.932384 O\n0.363512 0.372439 0.567616 O\n0.415239 0.593284 0.141663 O\n0.180917 0.504320 0.259558 O\n0.640324 0.799353 0.169240 O\n0.180917 0.995680 0.740442 O\n0.819963 0.069505 0.476030 O\n0.584761 0.406716 0.858337 O\n0.180037 0.930495 0.523970 O\n0.319083 0.495680 0.759558 O\n0.582910 0.338690 0.408413 O\n0.819083 0.495680 0.740442 O\n0.680917 0.504320 0.240442 O\n0.917090 0.661310 0.908413 O\n0.636488 0.627561 0.432384 O\n0.319083 0.004320 0.240442 O\n0.636488 0.872439 0.567616 O\n0.136488 0.627561 0.067616 O\n0.582910 0.161310 0.591587 O\n0.680917 0.995680 0.759558 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-Mo-O",
"density": 3.323917421857027,
"density_atomic": 0.05828841413336056,
"volume": 1166.6126281016993,
"volume_molar": 10.331625674738184,
"formula_full": "Cr8 Mo12 O48",
"formula_reduced": "Cr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -587.24230286,
"energy_per_atom": -8.635916218529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.85030286,
"band_gap": 2.3888,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9993375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.838000Z",
"spacegroup": 60
},
{
"id": "mp-1203219",
"created_at": "2022-09-04T14:39:29.718324Z",
"structure_string": "Co4 H48 C4 N16 Cl4 O28\n1.0\n18.414583 0.000000 0.000000\n0.000000 8.405685 0.000000\n0.000000 0.000000 6.982602\nCo H C N Cl O\n4 48 4 16 4 28\ndirect\n0.076549 0.750000 0.109160 Co\n0.576549 0.750000 0.390840 Co\n0.923451 0.250000 0.890840 Co\n0.423451 0.250000 0.609160 Co\n0.151117 0.556535 0.313359 H\n0.651117 0.943465 0.186641 H\n0.848883 0.056535 0.686641 H\n0.348883 0.443465 0.813359 H\n0.848883 0.443465 0.686641 H\n0.348883 0.056535 0.813359 H\n0.151117 0.943465 0.313359 H\n0.651117 0.556535 0.186641 H\n0.076356 0.612057 0.429096 H\n0.576356 0.887943 0.070904 H\n0.923644 0.112057 0.570904 H\n0.423644 0.387943 0.929096 H\n0.923644 0.387943 0.570904 H\n0.423644 0.112057 0.929096 H\n0.076356 0.887943 0.429096 H\n0.576356 0.612057 0.070904 H\n0.071680 0.479516 0.251844 H\n0.571680 0.020484 0.248156 H\n0.928320 0.979516 0.748156 H\n0.428320 0.520484 0.751844 H\n0.928320 0.520484 0.748156 H\n0.428320 0.979516 0.751844 H\n0.071680 0.020484 0.251844 H\n0.571680 0.479516 0.248156 H\n0.186929 0.651633 0.938833 H\n0.686929 0.848367 0.561167 H\n0.813071 0.151633 0.061167 H\n0.313071 0.348367 0.438833 H\n0.813071 0.348367 0.061167 H\n0.313071 0.151633 0.438833 H\n0.186929 0.848367 0.938833 H\n0.686929 0.651633 0.561167 H\n0.215966 0.750000 0.130073 H\n0.715966 0.750000 0.369927 H\n0.784034 0.250000 0.869927 H\n0.284034 0.250000 0.630073 H\n0.948981 0.649875 0.144452 H\n0.448981 0.850125 0.355548 H\n0.051019 0.149875 0.855548 H\n0.551019 0.350125 0.644452 H\n0.051019 0.350125 0.855548 H\n0.551019 0.149875 0.644452 H\n0.948981 0.850125 0.144452 H\n0.448981 0.649875 0.355548 H\n0.970941 0.750000 0.341888 H\n0.470941 0.750000 0.158112 H\n0.029059 0.250000 0.658112 H\n0.529059 0.250000 0.841888 H\n0.040115 0.750000 0.785855 C\n0.540115 0.750000 0.714145 C\n0.959885 0.250000 0.214145 C\n0.459885 0.250000 0.285855 C\n0.097004 0.581268 0.296844 N\n0.597004 0.918732 0.203156 N\n0.902996 0.081268 0.703156 N\n0.402996 0.418732 0.796844 N\n0.902996 0.418732 0.703156 N\n0.402996 0.081268 0.796844 N\n0.097004 0.918732 0.296844 N\n0.597004 0.581268 0.203156 N\n0.974404 0.750000 0.195122 N\n0.474404 0.750000 0.304878 N\n0.025596 0.250000 0.804878 N\n0.525596 0.250000 0.695122 N\n0.178099 0.750000 0.022601 N\n0.678099 0.750000 0.477399 N\n0.821901 0.250000 0.977399 N\n0.321901 0.250000 0.522601 N\n0.272955 0.750000 0.505167 Cl\n0.772955 0.750000 0.994833 Cl\n0.727045 0.250000 0.494833 Cl\n0.227045 0.250000 0.005167 Cl\n0.050625 0.620238 0.888807 O\n0.550625 0.879762 0.611193 O\n0.949375 0.120238 0.111193 O\n0.449375 0.379762 0.388807 O\n0.949375 0.379762 0.111193 O\n0.449375 0.120238 0.388807 O\n0.050625 0.879762 0.888807 O\n0.550625 0.620238 0.611193 O\n0.021622 0.750000 0.612398 O\n0.521622 0.750000 0.887602 O\n0.978378 0.250000 0.387602 O\n0.478378 0.250000 0.112398 O\n0.333665 0.750000 0.639814 O\n0.833665 0.750000 0.860186 O\n0.666335 0.250000 0.360186 O\n0.166335 0.250000 0.139814 O\n0.204156 0.750000 0.608681 O\n0.704156 0.750000 0.891319 O\n0.795844 0.250000 0.391319 O\n0.295844 0.250000 0.108681 O\n0.276628 0.608038 0.382366 O\n0.776628 0.891962 0.117634 O\n0.723372 0.108038 0.617634 O\n0.223372 0.391962 0.882366 O\n0.723372 0.391962 0.617634 O\n0.223372 0.108038 0.882366 O\n0.276628 0.891962 0.382366 O\n0.776628 0.608038 0.117634 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.7607748376075194,
"density_atomic": 0.09622347817227868,
"volume": 1080.8173013014373,
"volume_molar": 6.258494157962104,
"formula_full": "Co4 H48 C4 N16 Cl4 O28",
"formula_reduced": "CoH12CN4ClO7",
"formula_anonymous": "ABCD4E7F12",
"energy": -587.27255134,
"energy_per_atom": -5.646851455192307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.70855134,
"band_gap": 3.6246,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0597412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.966000Z",
"spacegroup": 62
},
{
"id": "mp-677499",
"created_at": "2022-09-04T14:43:55.807045Z",
"structure_string": "Na5 Ti7 Al1 P12 O48\n1.0\n7.504835 -0.018360 4.679711\n2.589298 7.052749 4.674775\n-0.047722 -0.045632 17.696936\nNa Ti Al P O\n5 7 1 12 48\ndirect\n0.014142 0.983544 0.999789 Na\n0.501831 0.498322 0.249462 Na\n0.001216 0.998160 0.500547 Na\n0.496439 0.517546 0.742081 Na\n0.612186 0.249274 0.942124 Na\n0.141761 0.144880 0.072242 Ti\n0.357199 0.356948 0.175682 Ti\n0.142767 0.143506 0.573335 Ti\n0.351275 0.355315 0.680365 Ti\n0.644406 0.642667 0.323294 Ti\n0.855914 0.855491 0.427376 Ti\n0.645932 0.654404 0.820158 Ti\n0.856455 0.848993 0.928005 Al\n0.037532 0.749200 0.231286 P\n0.462709 0.037201 0.374575 P\n0.749986 0.467873 0.016636 P\n0.248977 0.535827 0.482721 P\n0.539503 0.957016 0.124351 P\n0.036974 0.751651 0.734827 P\n0.964206 0.249049 0.268475 P\n0.469222 0.040673 0.876047 P\n0.748756 0.462613 0.519371 P\n0.239585 0.546090 0.981078 P\n0.536940 0.964916 0.624542 P\n0.960919 0.243793 0.771623 P\n0.135332 0.284501 0.250495 O\n0.279859 0.510452 0.065619 O\n0.059288 0.922386 0.139797 O\n0.506172 0.135408 0.136635 O\n0.220969 0.576636 0.219484 O\n0.004110 0.785988 0.315962 O\n0.279757 0.061292 0.461029 O\n0.441265 0.217906 0.287047 O\n0.577214 0.438811 0.108993 O\n0.212397 0.366469 0.499506 O\n0.076597 0.719283 0.470414 O\n0.366606 0.993712 0.107447 O\n0.632825 0.003548 0.392575 O\n0.130125 0.282177 0.754491 O\n0.923744 0.283675 0.029569 O\n0.779922 0.639560 0.998135 O\n0.422790 0.558346 0.391379 O\n0.283430 0.501718 0.568209 O\n0.560436 0.778662 0.212167 O\n0.060694 0.921764 0.641364 O\n0.720395 0.935729 0.036842 O\n0.501744 0.133065 0.644104 O\n0.218253 0.576779 0.721374 O\n0.002245 0.787626 0.818293 O\n0.996071 0.213849 0.183669 O\n0.781059 0.421614 0.280779 O\n0.496866 0.866212 0.357228 O\n0.281937 0.061008 0.961359 O\n0.941491 0.075961 0.359813 O\n0.440510 0.221241 0.789012 O\n0.713754 0.495970 0.434212 O\n0.574968 0.440758 0.610375 O\n0.220218 0.365542 0.997733 O\n0.066117 0.722790 0.969997 O\n0.867739 0.712263 0.248832 O\n0.367686 0.995623 0.607262 O\n0.633468 0.015163 0.894156 O\n0.921495 0.279433 0.531186 O\n0.785575 0.632630 0.501918 O\n0.417723 0.566159 0.890338 O\n0.561698 0.781335 0.711137 O\n0.720057 0.941404 0.538222 O\n0.996099 0.211383 0.685242 O\n0.775413 0.417642 0.784024 O\n0.506607 0.867615 0.857947 O\n0.932070 0.074487 0.863918 O\n0.711916 0.486780 0.934945 O\n0.868461 0.712693 0.749777 O\n",
"nsites": 73,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Na-O-P-Ti",
"density": 2.855379400710308,
"density_atomic": 0.07764617012385419,
"volume": 940.1622756609497,
"volume_molar": 7.755876111331728,
"formula_full": "Na5 Ti7 Al1 P12 O48",
"formula_reduced": "Na5Ti7Al(PO4)12",
"formula_anonymous": "AB5C7D12E48",
"energy": -587.28015534,
"energy_per_atom": -8.04493363479452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.30415534,
"band_gap": 0.0007999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.120000Z",
"spacegroup": 1
},
{
"id": "mp-571298",
"created_at": "2022-09-04T14:45:25.105645Z",
"structure_string": "Si39 C39\n1.0\n1.547082 -2.679624 0.000000\n1.547082 2.679624 0.000000\n0.000000 0.000000 98.709741\nSi C\n39 39\ndirect\n0.333333 0.666667 0.179493 Si\n0.000000 0.000000 0.794844 Si\n0.333333 0.666667 0.615387 Si\n0.666667 0.333333 0.461541 Si\n0.333333 0.666667 0.974351 Si\n0.333333 0.666667 0.769227 Si\n0.000000 0.000000 0.538465 Si\n0.333333 0.666667 0.564091 Si\n0.333333 0.666667 0.923069 Si\n0.000000 0.000000 0.153841 Si\n0.666667 0.333333 0.051259 Si\n0.000000 0.000000 0.897443 Si\n0.666667 0.333333 0.410247 Si\n0.333333 0.666667 0.333332 Si\n0.333333 0.666667 0.435885 Si\n0.000000 0.000000 0.846136 Si\n0.333333 0.666667 0.512796 Si\n0.666667 0.333333 0.820503 Si\n0.000000 0.000000 0.487155 Si\n0.666667 0.333333 0.589732 Si\n0.000000 0.000000 0.692313 Si\n0.666667 0.333333 0.256408 Si\n0.666667 0.333333 0.743581 Si\n0.666667 0.333333 0.205106 Si\n0.333333 0.666667 0.717930 Si\n0.333333 0.666667 0.025643 Si\n0.000000 0.000000 0.230763 Si\n0.000000 0.000000 0.641006 Si\n0.333333 0.666667 0.128183 Si\n0.333333 0.666667 0.871769 Si\n0.000000 0.000000 0.076910 Si\n0.666667 0.333333 0.358948 Si\n0.000000 0.000000 0.307680 Si\n0.666667 0.333333 0.102560 Si\n0.000000 0.000000 0.999991 Si\n0.666667 0.333333 0.666661 Si\n0.666667 0.333333 0.948712 Si\n0.000000 0.000000 0.384612 Si\n0.333333 0.666667 0.282018 Si\n0.000000 0.000000 0.403897 C\n0.000000 0.000000 0.660236 C\n0.000000 0.000000 0.326961 C\n0.666667 0.333333 0.429461 C\n0.666667 0.333333 0.609023 C\n0.333333 0.666667 0.198724 C\n0.000000 0.000000 0.916713 C\n0.000000 0.000000 0.865351 C\n0.000000 0.000000 0.019274 C\n0.333333 0.666667 0.455182 C\n0.333333 0.666667 0.737163 C\n0.333333 0.666667 0.788472 C\n0.333333 0.666667 0.147417 C\n0.333333 0.666667 0.044869 C\n0.666667 0.333333 0.839786 C\n0.666667 0.333333 0.121802 C\n0.333333 0.666667 0.352567 C\n0.666667 0.333333 0.762865 C\n0.666667 0.333333 0.275643 C\n0.666667 0.333333 0.967995 C\n0.000000 0.000000 0.814079 C\n0.000000 0.000000 0.711540 C\n0.000000 0.000000 0.557733 C\n0.333333 0.666667 0.942284 C\n0.666667 0.333333 0.378185 C\n0.000000 0.000000 0.506389 C\n0.333333 0.666667 0.891043 C\n0.333333 0.666667 0.301259 C\n0.666667 0.333333 0.224339 C\n0.666667 0.333333 0.685944 C\n0.000000 0.000000 0.173128 C\n0.333333 0.666667 0.993561 C\n0.666667 0.333333 0.480776 C\n0.333333 0.666667 0.532063 C\n0.333333 0.666667 0.583304 C\n0.666667 0.333333 0.070493 C\n0.000000 0.000000 0.096195 C\n0.333333 0.666667 0.634622 C\n0.000000 0.000000 0.250047 C\n",
"nsites": 78,
"nelements": 2,
"elements": [
"Si",
"C"
],
"chemical_system": "C-Si",
"density": 3.1727782515742393,
"density_atomic": 0.09530537675814517,
"volume": 818.4218210263128,
"volume_molar": 6.318783855482031,
"formula_full": "Si39 C39",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -587.36620586,
"energy_per_atom": -7.530335972564103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.36620586,
"band_gap": 1.960799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.868000Z",
"spacegroup": 156
},
{
"id": "mp-1196667",
"created_at": "2022-09-04T14:42:53.567305Z",
"structure_string": "Al16 As9 O76\n1.0\n-10.781655 10.781655 3.759870\n10.781655 -10.781655 3.759870\n10.781655 10.781655 -3.759870\nAl As O\n16 9 76\ndirect\n0.313673 0.298236 0.893702 Al\n0.404534 0.419972 0.106298 Al\n0.580028 0.686327 0.984563 Al\n0.701764 0.595466 0.015437 Al\n0.526289 0.569937 0.635923 Al\n0.934015 0.890366 0.364077 Al\n0.109634 0.473711 0.043649 Al\n0.430063 0.065985 0.956351 Al\n0.515438 0.388068 0.562062 Al\n0.826006 0.953377 0.437938 Al\n0.046623 0.484562 0.872630 Al\n0.611932 0.173994 0.127370 Al\n0.170671 0.338920 0.610792 Al\n0.728128 0.559879 0.389208 Al\n0.440121 0.829329 0.168248 Al\n0.661080 0.271872 0.831752 Al\n0.000000 0.000000 0.000000 As\n0.345143 0.490217 0.794993 As\n0.695225 0.550150 0.205007 As\n0.449850 0.654857 0.145075 As\n0.509783 0.304775 0.854925 As\n0.105938 0.073150 0.584027 As\n0.489123 0.521911 0.415973 As\n0.478089 0.894062 0.967212 As\n0.926850 0.510877 0.032788 As\n0.824689 0.918497 0.979487 O\n0.939010 0.845203 0.020513 O\n0.154797 0.175311 0.093807 O\n0.081503 0.060990 0.906193 O\n0.454391 0.639961 0.890695 O\n0.749266 0.563697 0.109305 O\n0.436303 0.545609 0.185569 O\n0.360039 0.250734 0.814431 O\n0.184327 0.401526 0.717638 O\n0.683888 0.466690 0.282362 O\n0.533310 0.815673 0.217199 O\n0.598474 0.316112 0.782801 O\n0.528085 0.628003 0.741569 O\n0.886433 0.786515 0.258431 O\n0.213485 0.471915 0.099918 O\n0.371997 0.113567 0.900082 O\n0.226407 0.296767 0.811107 O\n0.485660 0.415300 0.188893 O\n0.584700 0.773593 0.070360 O\n0.703233 0.514340 0.929640 O\n0.271158 0.150226 0.561674 O\n0.588552 0.709484 0.438326 O\n0.290516 0.728842 0.879068 O\n0.849774 0.411448 0.120932 O\n0.975602 0.911371 0.646819 O\n0.264553 0.328783 0.353181 O\n0.671217 0.024398 0.935770 O\n0.088629 0.735447 0.064230 O\n0.490161 0.480643 0.517704 O\n0.962939 0.972458 0.482296 O\n0.027542 0.509839 0.990482 O\n0.519357 0.037061 0.009518 O\n0.224844 0.273339 0.625334 O\n0.648004 0.599510 0.374666 O\n0.400490 0.775156 0.048495 O\n0.726661 0.351996 0.951505 O\n0.351634 0.428994 0.995708 O\n0.433286 0.355926 0.004292 O\n0.644074 0.648366 0.077360 O\n0.571006 0.566714 0.922640 O\n0.587515 0.514697 0.665507 O\n0.849190 0.922008 0.334493 O\n0.077992 0.412485 0.927181 O\n0.485303 0.150810 0.072819 O\n0.408225 0.565782 0.598946 O\n0.966836 0.809278 0.401054 O\n0.190722 0.591775 0.157557 O\n0.434218 0.033164 0.842443 O\n0.768641 0.821088 0.626599 O\n0.194489 0.142043 0.373401 O\n0.857957 0.231359 0.052447 O\n0.178912 0.805511 0.947553 O\n0.599697 0.352905 0.594887 O\n0.758018 0.004810 0.405113 O\n0.995190 0.400303 0.753208 O\n0.647095 0.241982 0.246792 O\n0.046973 0.223711 0.487609 O\n0.736102 0.559364 0.512391 O\n0.440636 0.953027 0.176738 O\n0.776289 0.263898 0.823262 O\n0.915232 0.099367 0.548416 O\n0.550952 0.366816 0.451584 O\n0.633184 0.084768 0.184136 O\n0.900633 0.449048 0.815864 O\n0.041618 0.392204 0.562226 O\n0.829978 0.479391 0.437774 O\n0.520609 0.958382 0.350587 O\n0.607796 0.170022 0.649413 O\n0.221043 0.775594 0.538673 O\n0.236921 0.682370 0.461327 O\n0.317630 0.778957 0.554551 O\n0.224406 0.763079 0.445449 O\n0.874180 0.254374 0.561895 O\n0.692479 0.312286 0.438105 O\n0.687714 0.125820 0.380193 O\n0.745626 0.307521 0.619807 O\n",
"nsites": 101,
"nelements": 3,
"elements": [
"Al",
"As",
"O"
],
"chemical_system": "Al-As-O",
"density": 2.2054586423937224,
"density_atomic": 0.05777203845546158,
"volume": 1748.250584542976,
"volume_molar": 10.423971389970378,
"formula_full": "Al16 As9 O76",
"formula_reduced": "Al16As9O76",
"formula_anonymous": "A9B16C76",
"energy": -587.41813119,
"energy_per_atom": -5.816021100891089,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.41813119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.5301134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.410000Z",
"spacegroup": 82
},
{
"id": "mp-1197380",
"created_at": "2022-09-04T14:43:22.353129Z",
"structure_string": "Co4 Hg4 H72 Br16 N24 Cl4\n1.0\n8.070594 0.000000 0.000000\n0.000000 12.294108 0.000000\n0.000000 6.958818 16.240615\nCo Hg H Br N Cl\n4 4 72 16 24 4\ndirect\n0.244773 0.738884 0.506604 Co\n0.744773 0.261116 0.993396 Co\n0.755227 0.261116 0.493396 Co\n0.255227 0.738884 0.006604 Co\n0.752005 0.790932 0.252565 Hg\n0.252005 0.209068 0.247435 Hg\n0.247995 0.209068 0.747435 Hg\n0.747995 0.790932 0.752565 Hg\n0.174117 0.812587 0.620252 H\n0.674117 0.187413 0.879748 H\n0.825883 0.187413 0.379748 H\n0.325883 0.812587 0.120252 H\n0.274161 0.917951 0.544251 H\n0.774161 0.082049 0.955749 H\n0.725839 0.082049 0.455749 H\n0.225839 0.917951 0.044251 H\n0.375740 0.805278 0.613816 H\n0.875740 0.194722 0.886184 H\n0.624260 0.194722 0.386184 H\n0.124260 0.805278 0.113816 H\n0.382996 0.536277 0.575420 H\n0.882996 0.463723 0.924580 H\n0.617004 0.463723 0.424580 H\n0.117004 0.536277 0.075420 H\n0.418675 0.611991 0.633097 H\n0.918675 0.388009 0.866903 H\n0.581325 0.388009 0.366903 H\n0.081325 0.611991 0.133097 H\n0.528834 0.637972 0.548771 H\n0.028834 0.362028 0.951229 H\n0.471166 0.362028 0.451229 H\n0.971166 0.637972 0.048771 H\n0.965111 0.847844 0.469894 H\n0.465111 0.152156 0.030106 H\n0.034889 0.152156 0.530106 H\n0.534889 0.847844 0.969894 H\n0.052179 0.852788 0.384234 H\n0.552179 0.147212 0.115766 H\n0.947821 0.147212 0.615766 H\n0.447821 0.852788 0.884234 H\n0.116926 0.941923 0.427055 H\n0.616926 0.058077 0.072945 H\n0.883074 0.058077 0.572945 H\n0.383074 0.941923 0.927055 H\n0.405791 0.926325 0.421359 H\n0.905791 0.073675 0.078641 H\n0.594209 0.073675 0.578641 H\n0.094209 0.926325 0.921359 H\n0.428410 0.832303 0.377335 H\n0.928410 0.167697 0.122665 H\n0.571590 0.167697 0.622665 H\n0.071590 0.832303 0.877335 H\n0.539655 0.816646 0.458693 H\n0.039655 0.183354 0.041307 H\n0.460345 0.183354 0.541307 H\n0.960345 0.816646 0.958693 H\n0.052943 0.651673 0.633036 H\n0.552943 0.348327 0.866964 H\n0.947057 0.348327 0.366964 H\n0.447057 0.651673 0.133036 H\n0.091127 0.550062 0.596887 H\n0.591127 0.449938 0.903113 H\n0.908873 0.449938 0.403113 H\n0.408873 0.550062 0.096887 H\n0.954175 0.653325 0.549688 H\n0.454175 0.346675 0.950312 H\n0.045825 0.346675 0.450312 H\n0.545825 0.653325 0.049688 H\n0.263094 0.696825 0.375257 H\n0.763094 0.303175 0.124743 H\n0.736906 0.303175 0.624743 H\n0.236906 0.696825 0.875257 H\n0.091115 0.641124 0.425717 H\n0.591115 0.358876 0.074283 H\n0.908885 0.358876 0.574283 H\n0.408885 0.641124 0.925717 H\n0.266400 0.570452 0.456968 H\n0.766400 0.429548 0.043032 H\n0.733600 0.429548 0.543032 H\n0.233600 0.570452 0.956968 H\n0.759084 0.882874 0.064703 Br\n0.259084 0.117126 0.435297 Br\n0.240916 0.117126 0.935297 Br\n0.740916 0.882874 0.564703 Br\n0.755802 0.988100 0.273596 Br\n0.255802 0.011900 0.226404 Br\n0.244198 0.011900 0.726404 Br\n0.744198 0.988100 0.773596 Br\n0.463775 0.680450 0.264534 Br\n0.963775 0.319550 0.235466 Br\n0.536225 0.319550 0.735466 Br\n0.036225 0.680450 0.764534 Br\n0.002417 0.649420 0.261512 Br\n0.502417 0.350580 0.238488 Br\n0.997583 0.350580 0.738488 Br\n0.497583 0.649420 0.761512 Br\n0.269668 0.827648 0.578657 N\n0.769668 0.172352 0.921343 N\n0.730332 0.172352 0.421343 N\n0.230332 0.827648 0.078657 N\n0.410441 0.619713 0.572917 N\n0.910441 0.380287 0.927083 N\n0.589559 0.380287 0.427083 N\n0.089559 0.619713 0.072917 N\n0.077449 0.856355 0.440117 N\n0.577449 0.143645 0.059883 N\n0.922551 0.143645 0.559883 N\n0.422551 0.856355 0.940117 N\n0.422813 0.837837 0.433757 N\n0.922813 0.162163 0.066243 N\n0.577187 0.162163 0.566243 N\n0.077187 0.837837 0.933757 N\n0.068243 0.639195 0.578928 N\n0.568243 0.360805 0.921072 N\n0.931757 0.360805 0.421072 N\n0.431757 0.639195 0.078928 N\n0.215013 0.654271 0.433577 N\n0.715013 0.345729 0.066423 N\n0.784987 0.345729 0.566423 N\n0.284987 0.654271 0.933577 N\n0.754107 0.631390 0.457705 Cl\n0.254107 0.368610 0.042295 Cl\n0.245893 0.368610 0.542295 Cl\n0.745893 0.631390 0.957705 Cl\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Co",
"Hg",
"H",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Co-H-Hg-N",
"density": 2.9545213580333214,
"density_atomic": 0.07695142913539148,
"volume": 1611.4060699487381,
"volume_molar": 7.8258985280239575,
"formula_full": "Co4 Hg4 H72 Br16 N24 Cl4",
"formula_reduced": "CoHgH18Br4N6Cl",
"formula_anonymous": "ABCD4E6F18",
"energy": -587.45718864,
"energy_per_atom": -4.737557972903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.79318864,
"band_gap": 2.2194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0996007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.712000Z",
"spacegroup": 14
}
]
}