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_uncorrected&page=10415",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10413",
"results": [
{
"id": "mp-1223454",
"created_at": "2022-09-04T14:48:13.735357Z",
"structure_string": "K1 P4 W8 O32\n1.0\n5.438457 6.855797 0.000000\n-5.438457 6.855797 0.000000\n0.000000 5.162159 8.947517\nK P W O\n1 4 8 32\ndirect\n0.193529 0.193529 0.999346 K\n0.416108 0.416108 0.130120 P\n0.913993 0.913993 0.129065 P\n0.083743 0.587264 0.869946 P\n0.587264 0.083743 0.869946 P\n0.990528 0.990528 0.407275 W\n0.488640 0.488640 0.410169 W\n0.512661 0.012051 0.590883 W\n0.012051 0.512661 0.590883 W\n0.031384 0.031384 0.749474 W\n0.531141 0.531141 0.752473 W\n0.471470 0.968663 0.249722 W\n0.968663 0.471470 0.249722 W\n0.007476 0.007476 0.960951 O\n0.508000 0.508000 0.961926 O\n0.491231 0.994773 0.037810 O\n0.994773 0.491231 0.037810 O\n0.039148 0.774586 0.837790 O\n0.535702 0.273052 0.837575 O\n0.227770 0.461156 0.161995 O\n0.725797 0.960489 0.161612 O\n0.461156 0.227770 0.161995 O\n0.960489 0.725797 0.161612 O\n0.273052 0.535702 0.837575 O\n0.774586 0.039148 0.837790 O\n0.241305 0.987349 0.304586 O\n0.739995 0.485432 0.308378 O\n0.015204 0.263303 0.692285 O\n0.511987 0.757944 0.692041 O\n0.263303 0.015204 0.692285 O\n0.757944 0.511987 0.692041 O\n0.485432 0.739995 0.308378 O\n0.987349 0.241305 0.304586 O\n0.019804 0.019804 0.582866 O\n0.518321 0.518321 0.576153 O\n0.480233 0.982180 0.420384 O\n0.982180 0.480233 0.420384 O\n0.497721 0.252218 0.500008 O\n0.997115 0.743631 0.504409 O\n0.743631 0.997115 0.504409 O\n0.252218 0.497721 0.500008 O\n0.477682 0.477682 0.221292 O\n0.978541 0.978541 0.213370 O\n0.023222 0.520508 0.783287 O\n0.520508 0.023222 0.783287 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"K",
"P",
"W",
"O"
],
"chemical_system": "K-O-P-W",
"density": 5.340116572700728,
"density_atomic": 0.0674444686001292,
"volume": 667.2155765182172,
"volume_molar": 8.929035820127233,
"formula_full": "K1 P4 W8 O32",
"formula_reduced": "KP4(WO4)8",
"formula_anonymous": "AB4C8D32",
"energy": -391.21411824000006,
"energy_per_atom": -8.693647072000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.72611824,
"band_gap": 1.2777999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.520000Z",
"spacegroup": 8
},
{
"id": "mp-734271",
"created_at": "2022-09-04T14:41:46.351431Z",
"structure_string": "Nb4 S8 N4 O36\n1.0\n5.279575 0.000000 0.000000\n0.000000 9.108726 0.000000\n0.000000 0.000000 17.772052\nNb S N O\n4 8 4 36\ndirect\n0.250000 0.083496 0.304275 Nb\n0.250000 0.416504 0.804275 Nb\n0.750000 0.916504 0.695725 Nb\n0.750000 0.583496 0.195725 Nb\n0.250000 0.483420 0.306541 S\n0.250000 0.016580 0.806541 S\n0.750000 0.516580 0.693459 S\n0.750000 0.983420 0.193459 S\n0.750000 0.131256 0.429247 S\n0.750000 0.368744 0.929247 S\n0.250000 0.868744 0.570753 S\n0.250000 0.631256 0.070753 S\n0.250000 0.140470 0.047140 N\n0.250000 0.359530 0.547140 N\n0.750000 0.859530 0.952860 N\n0.750000 0.640470 0.452860 N\n0.975787 0.070027 0.224500 O\n0.524213 0.429973 0.724500 O\n0.475787 0.929973 0.775500 O\n0.024213 0.570027 0.275500 O\n0.024213 0.929973 0.775500 O\n0.475787 0.570027 0.275500 O\n0.524213 0.070027 0.224500 O\n0.975787 0.429973 0.724500 O\n0.975472 0.160604 0.379546 O\n0.524528 0.339396 0.879546 O\n0.475472 0.839396 0.620454 O\n0.024528 0.660604 0.120454 O\n0.024528 0.839396 0.620454 O\n0.475472 0.660604 0.120454 O\n0.524528 0.160604 0.379546 O\n0.975472 0.339396 0.879546 O\n0.250000 0.336729 0.271829 O\n0.250000 0.163271 0.771829 O\n0.750000 0.663271 0.728171 O\n0.750000 0.836729 0.228171 O\n0.250000 0.480745 0.041941 O\n0.250000 0.019255 0.541941 O\n0.750000 0.519255 0.958059 O\n0.750000 0.980745 0.458059 O\n0.750000 0.234948 0.492262 O\n0.750000 0.265052 0.992262 O\n0.250000 0.765052 0.507738 O\n0.250000 0.734948 0.007738 O\n0.250000 0.487804 0.387077 O\n0.250000 0.012196 0.887077 O\n0.750000 0.512196 0.612923 O\n0.750000 0.987804 0.112923 O\n0.750000 0.403743 0.165622 O\n0.750000 0.096257 0.665622 O\n0.250000 0.596257 0.834378 O\n0.250000 0.903743 0.334378 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Nb",
"S",
"N",
"O"
],
"chemical_system": "N-Nb-O-S",
"density": 2.448372044740049,
"density_atomic": 0.0608427963879738,
"volume": 854.6615719043172,
"volume_molar": 9.897869784943577,
"formula_full": "Nb4 S8 N4 O36",
"formula_reduced": "NbS2NO9",
"formula_anonymous": "ABC2D9",
"energy": -358.45904793000005,
"energy_per_atom": -6.893443229423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.72704793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3184829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.793000Z",
"spacegroup": 62
},
{
"id": "mp-1221010",
"created_at": "2022-09-04T14:43:19.304937Z",
"structure_string": "Na1 Pr9 Si6 S2 O24\n1.0\n4.980794 -8.626988 0.000000\n4.980794 8.626988 0.000000\n0.000000 0.000000 6.966341\nNa Pr Si S O\n1 9 6 2 24\ndirect\n0.333333 0.666667 0.507357 Na\n0.668578 0.582387 0.748755 Pr\n0.417613 0.086191 0.748755 Pr\n0.913809 0.331422 0.748755 Pr\n0.655564 0.082069 0.252592 Pr\n0.917931 0.573495 0.252592 Pr\n0.426505 0.344436 0.252592 Pr\n0.000000 0.000000 0.002285 Pr\n0.000000 0.000000 0.497919 Pr\n0.333333 0.666667 0.995380 Pr\n0.042873 0.741795 0.752366 Si\n0.258205 0.301078 0.752366 Si\n0.698922 0.957127 0.752366 Si\n0.286379 0.921736 0.249358 Si\n0.078264 0.364643 0.249358 Si\n0.635357 0.713621 0.249358 Si\n0.666667 0.333333 0.508682 S\n0.666667 0.333333 0.998283 S\n0.139212 0.935201 0.750009 O\n0.064799 0.204011 0.750009 O\n0.795989 0.860788 0.750009 O\n0.189482 0.731718 0.243390 O\n0.268282 0.457764 0.243390 O\n0.542236 0.810518 0.243390 O\n0.930092 0.697028 0.560573 O\n0.302972 0.233064 0.560573 O\n0.766936 0.069908 0.560573 O\n0.401685 0.973025 0.059743 O\n0.026975 0.428660 0.059743 O\n0.571340 0.598315 0.059743 O\n0.406602 0.989930 0.430879 O\n0.010070 0.416672 0.430879 O\n0.583328 0.593398 0.430879 O\n0.926001 0.697826 0.940410 O\n0.302174 0.228175 0.940410 O\n0.771825 0.073999 0.940410 O\n0.149459 0.662467 0.758915 O\n0.337533 0.486992 0.758915 O\n0.513008 0.850541 0.758915 O\n0.169559 0.994072 0.249712 O\n0.005928 0.175487 0.249712 O\n0.824513 0.830441 0.249712 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Si",
"S",
"O"
],
"chemical_system": "Na-O-Pr-S-Si",
"density": 5.291594221093237,
"density_atomic": 0.07015470316575086,
"volume": 598.6768969824986,
"volume_molar": 8.584087008068158,
"formula_full": "Na1 Pr9 Si6 S2 O24",
"formula_reduced": "NaPr9Si6(SO12)2",
"formula_anonymous": "AB2C6D9E24",
"energy": -351.22847598,
"energy_per_atom": -8.362582761428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.73447598,
"band_gap": 3.1455999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.363000Z",
"spacegroup": 143
},
{
"id": "mp-1351934",
"created_at": "2022-09-04T14:45:10.040802Z",
"structure_string": "Li8 Mn15 Cr1 O32\n1.0\n8.280596 0.000000 0.000000\n-0.079618 8.480141 0.000000\n-4.069126 -4.255071 8.505891\nLi Mn Cr O\n8 15 1 32\ndirect\n0.938044 0.181758 0.877251 Li\n0.437719 0.679502 0.877468 Li\n0.813123 0.068126 0.622656 Li\n0.316821 0.570589 0.618700 Li\n0.680206 0.425798 0.386261 Li\n0.183281 0.929768 0.380205 Li\n0.563165 0.318565 0.122697 Li\n0.064420 0.821413 0.116700 Li\n0.753019 0.749549 0.000544 Mn\n0.998924 0.501867 0.001944 Mn\n0.251082 0.253071 0.997062 Mn\n0.128138 0.871269 0.740596 Mn\n0.627039 0.373817 0.747568 Mn\n0.879944 0.627855 0.744704 Mn\n0.376696 0.125421 0.749436 Mn\n0.248270 0.247880 0.502753 Mn\n0.997789 0.500774 0.497885 Mn\n0.750689 0.747020 0.497076 Mn\n0.497858 0.995512 0.502574 Mn\n0.622146 0.874809 0.252615 Mn\n0.118613 0.370134 0.257408 Mn\n0.371793 0.627458 0.254857 Mn\n0.871409 0.126650 0.257383 Mn\n0.501072 0.001167 0.000644 Cr\n0.269121 0.028753 0.978377 O\n0.498514 0.251734 0.979623 O\n0.768130 0.519233 0.001041 O\n0.004986 0.754501 0.972463 O\n0.612833 0.136143 0.764973 O\n0.401421 0.376394 0.744832 O\n0.111095 0.640817 0.749282 O\n0.895130 0.861596 0.743150 O\n0.140647 0.108876 0.732384 O\n0.370620 0.879999 0.728315 O\n0.648359 0.612541 0.734051 O\n0.877697 0.397390 0.727951 O\n0.261516 0.987380 0.513466 O\n0.756525 0.482597 0.519908 O\n0.478675 0.217930 0.516968 O\n0.983732 0.728549 0.489020 O\n0.019048 0.275259 0.486761 O\n0.521667 0.776371 0.483030 O\n0.238686 0.515254 0.480158 O\n0.739323 0.008932 0.483569 O\n0.852929 0.890535 0.260339 O\n0.352283 0.387208 0.267511 O\n0.628224 0.103159 0.266285 O\n0.127494 0.600776 0.263704 O\n0.600350 0.642887 0.261755 O\n0.392981 0.865720 0.239638 O\n0.888552 0.355228 0.255275 O\n0.102360 0.141717 0.259865 O\n0.999011 0.248823 0.026377 O\n0.730930 0.972471 0.024739 O\n0.501029 0.748076 0.024899 O\n0.223855 0.473706 0.027069 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.013323238614576,
"density_atomic": 0.09375696579885835,
"volume": 597.2889536564109,
"volume_molar": 6.423139559485755,
"formula_full": "Li8 Mn15 Cr1 O32",
"formula_reduced": "Li8Mn15CrO32",
"formula_anonymous": "AB8C15D32",
"energy": -382.73835679,
"energy_per_atom": -6.834613514107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.73535679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.986116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.665000Z",
"spacegroup": 1
},
{
"id": "mp-1210262",
"created_at": "2022-09-04T14:43:04.165872Z",
"structure_string": "Na4 Ca4 Be4 Al1 Si7 O24 F4\n1.0\n-5.316195 5.316195 5.013111\n5.316195 -5.316195 5.013111\n5.316195 5.316195 -5.013111\nNa Ca Be Al Si O F\n4 4 4 1 7 24 4\ndirect\n0.662272 0.509885 0.674069 Na\n0.835816 0.988202 0.325931 Na\n0.490115 0.164184 0.152386 Na\n0.011798 0.337728 0.847614 Na\n0.335225 0.499794 0.346260 Ca\n0.153534 0.988965 0.653740 Ca\n0.500206 0.846466 0.835431 Ca\n0.011035 0.664775 0.164569 Ca\n0.722552 0.864603 0.644025 Be\n0.220578 0.078527 0.355975 Be\n0.135397 0.779422 0.857949 Be\n0.921473 0.277448 0.142051 Be\n0.500000 0.500000 0.000000 Al\n0.494227 0.994227 0.500000 Si\n0.005773 0.505773 0.500000 Si\n0.727934 0.586800 0.366567 Si\n0.220232 0.361366 0.633433 Si\n0.413200 0.779768 0.141134 Si\n0.638634 0.272066 0.858866 Si\n0.000000 0.000000 0.000000 Si\n0.380228 0.531470 0.641563 O\n0.889907 0.738665 0.358437 O\n0.468530 0.110093 0.848758 O\n0.261335 0.619772 0.151242 O\n0.531591 0.449660 0.177672 O\n0.271988 0.353919 0.822328 O\n0.550340 0.728012 0.081931 O\n0.646081 0.468409 0.918069 O\n0.529640 0.865626 0.582977 O\n0.282649 0.946663 0.417023 O\n0.134374 0.717351 0.664014 O\n0.053337 0.470360 0.335986 O\n0.784285 0.878973 0.842900 O\n0.036073 0.941385 0.157100 O\n0.121027 0.963927 0.905312 O\n0.058615 0.215715 0.094688 O\n0.667089 0.665791 0.509275 O\n0.156516 0.157814 0.490725 O\n0.334209 0.843484 0.001298 O\n0.842186 0.332911 0.998702 O\n0.787859 0.447330 0.417442 O\n0.029888 0.370417 0.582558 O\n0.552670 0.970112 0.340529 O\n0.629583 0.212141 0.659471 O\n0.376941 0.238172 0.355190 F\n0.882983 0.021752 0.644810 F\n0.761828 0.117017 0.138769 F\n0.978248 0.623059 0.861231 F\n",
"nsites": 48,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Be",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Be-Ca-F-Na-O-Si",
"density": 2.847686677185794,
"density_atomic": 0.08469779807074428,
"volume": 566.7207541795567,
"volume_molar": 7.110150319338852,
"formula_full": "Na4 Ca4 Be4 Al1 Si7 O24 F4",
"formula_reduced": "Na4Ca4Be4AlSi7(O6F)4",
"formula_anonymous": "AB4C4D4E4F7G24",
"energy": -352.10237066,
"energy_per_atom": -7.335466055416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.76637066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0346375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.986000Z",
"spacegroup": 82
},
{
"id": "mp-1196750",
"created_at": "2022-09-04T14:41:16.965933Z",
"structure_string": "Pr4 Se8 N4 O52\n1.0\n5.969483 0.000000 0.000000\n0.000000 9.530589 0.000000\n0.000000 0.000000 18.932340\nPr Se N O\n4 8 4 52\ndirect\n0.250000 0.250000 0.943122 Pr\n0.750000 0.750000 0.556878 Pr\n0.750000 0.750000 0.056878 Pr\n0.250000 0.250000 0.443122 Pr\n0.128685 0.031563 0.118587 Se\n0.371315 0.468437 0.118587 Se\n0.628685 0.968437 0.381413 Se\n0.871315 0.531563 0.381413 Se\n0.871315 0.968437 0.881413 Se\n0.628685 0.531563 0.881413 Se\n0.371315 0.031563 0.618587 Se\n0.128685 0.468437 0.618587 Se\n0.750000 0.250000 0.754264 N\n0.250000 0.750000 0.745736 N\n0.250000 0.750000 0.245736 N\n0.750000 0.250000 0.254264 N\n0.331134 0.443342 0.679702 O\n0.168866 0.056658 0.679702 O\n0.831134 0.556658 0.820298 O\n0.668866 0.943342 0.820298 O\n0.668866 0.556658 0.320298 O\n0.831134 0.943342 0.320298 O\n0.168866 0.443342 0.179702 O\n0.331134 0.056658 0.179702 O\n0.568158 0.360080 0.888149 O\n0.931842 0.139920 0.888149 O\n0.068158 0.639920 0.611851 O\n0.431842 0.860080 0.611851 O\n0.431842 0.639920 0.111851 O\n0.068158 0.860080 0.111851 O\n0.931842 0.360080 0.388149 O\n0.568158 0.139920 0.388149 O\n0.892044 0.382781 0.640892 O\n0.607956 0.117219 0.640892 O\n0.392044 0.617219 0.859108 O\n0.107956 0.882781 0.859108 O\n0.107956 0.617219 0.359108 O\n0.392044 0.882781 0.359108 O\n0.607956 0.382781 0.140892 O\n0.892044 0.117219 0.140892 O\n0.219997 0.415580 0.538775 O\n0.280003 0.084420 0.538775 O\n0.719997 0.584420 0.961225 O\n0.780003 0.915580 0.961225 O\n0.780003 0.584420 0.461225 O\n0.719997 0.915580 0.461225 O\n0.280003 0.415580 0.038775 O\n0.219997 0.084420 0.038775 O\n0.250000 0.250000 0.807888 O\n0.750000 0.750000 0.692112 O\n0.750000 0.750000 0.192112 O\n0.250000 0.250000 0.307888 O\n0.116829 0.452923 0.871491 O\n0.383171 0.047077 0.871491 O\n0.616829 0.547077 0.628509 O\n0.883171 0.952923 0.628509 O\n0.883171 0.547077 0.128509 O\n0.616829 0.952923 0.128509 O\n0.383171 0.452923 0.371491 O\n0.116829 0.047077 0.371491 O\n0.826226 0.293073 0.011271 O\n0.673774 0.206927 0.011271 O\n0.326226 0.706927 0.488729 O\n0.173774 0.793073 0.488729 O\n0.173774 0.706927 0.988729 O\n0.326226 0.793073 0.988729 O\n0.673774 0.293073 0.511271 O\n0.826226 0.206927 0.511271 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Pr",
"Se",
"N",
"O"
],
"chemical_system": "N-O-Pr-Se",
"density": 3.21174789036002,
"density_atomic": 0.06313179773517828,
"volume": 1077.1117319554653,
"volume_molar": 9.538997741298827,
"formula_full": "Pr4 Se8 N4 O52",
"formula_reduced": "PrSe2NO13",
"formula_anonymous": "ABC2D13",
"energy": -342.15254035000004,
"energy_per_atom": -5.031655005147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.78054035,
"band_gap": 0.1842,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.7751456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.360000Z",
"spacegroup": 56
},
{
"id": "mp-560464",
"created_at": "2022-09-04T14:46:24.378849Z",
"structure_string": "U4 Tl8 Te8 O32\n1.0\n8.506090 0.000000 0.000000\n0.000000 5.536822 0.000000\n0.000000 4.834396 21.411738\nU Tl Te O\n4 8 8 32\ndirect\n0.674763 0.596888 0.642555 U\n0.325237 0.403112 0.357445 U\n0.825237 0.596888 0.142555 U\n0.174763 0.403112 0.857445 U\n0.613490 0.792721 0.450337 Tl\n0.665159 0.416706 0.852752 Tl\n0.165159 0.583294 0.647248 Tl\n0.113490 0.207279 0.049663 Tl\n0.886510 0.792721 0.950337 Tl\n0.334841 0.583294 0.147248 Tl\n0.834841 0.416706 0.352752 Tl\n0.386510 0.207279 0.549663 Tl\n0.577271 0.988113 0.269557 Te\n0.582959 0.175091 0.052656 Te\n0.422729 0.011887 0.730443 Te\n0.917041 0.175091 0.552656 Te\n0.922729 0.988113 0.769557 Te\n0.417041 0.824909 0.947344 Te\n0.077271 0.011887 0.230443 Te\n0.082959 0.824909 0.447344 Te\n0.536186 0.772386 0.582313 O\n0.404464 0.180859 0.289192 O\n0.595536 0.819141 0.710808 O\n0.988304 0.672930 0.821270 O\n0.341422 0.893184 0.021963 O\n0.368642 0.124580 0.888744 O\n0.904464 0.819141 0.210808 O\n0.180627 0.577133 0.299790 O\n0.011696 0.327070 0.178730 O\n0.680627 0.422867 0.200210 O\n0.753565 0.378641 0.070323 O\n0.963814 0.772386 0.082313 O\n0.819373 0.422867 0.700210 O\n0.730314 0.034959 0.326960 O\n0.658578 0.106816 0.978037 O\n0.253565 0.621359 0.429677 O\n0.158578 0.893184 0.521963 O\n0.036186 0.227614 0.917687 O\n0.095536 0.180859 0.789192 O\n0.631358 0.875420 0.111256 O\n0.246435 0.621359 0.929677 O\n0.488304 0.327070 0.678730 O\n0.319373 0.577133 0.799790 O\n0.841422 0.106816 0.478037 O\n0.769686 0.034959 0.826960 O\n0.511696 0.672930 0.321270 O\n0.230314 0.965041 0.173040 O\n0.868642 0.875420 0.611256 O\n0.746435 0.378641 0.570323 O\n0.269686 0.965041 0.673040 O\n0.463814 0.227614 0.417687 O\n0.131358 0.124580 0.388744 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"U",
"Tl",
"Te",
"O"
],
"chemical_system": "O-Te-Tl-U",
"density": 6.784220274240877,
"density_atomic": 0.051565696440287405,
"volume": 1008.4223348018874,
"volume_molar": 11.6785793186631,
"formula_full": "U4 Tl8 Te8 O32",
"formula_reduced": "UTl2(TeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -355.79514569,
"energy_per_atom": -6.842214340192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.81114569,
"band_gap": 1.963,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.922000Z",
"spacegroup": 14
},
{
"id": "mp-25861",
"created_at": "2022-09-04T14:45:15.112693Z",
"structure_string": "Li2 Cr4 P10 O30\n1.0\n8.787399 0.000000 0.000000\n0.000000 5.431522 0.000000\n0.000000 1.338481 12.866692\nLi Cr P O\n2 4 10 30\ndirect\n0.002189 0.390061 0.438180 Li\n0.997811 0.890061 0.938180 Li\n0.290842 0.155764 0.953129 Cr\n0.294033 0.353604 0.554120 Cr\n0.709158 0.655764 0.453129 Cr\n0.705967 0.853604 0.054120 Cr\n0.823205 0.110561 0.593487 P\n0.518084 0.903152 0.642478 P\n0.050889 0.252663 0.750069 P\n0.519872 0.601605 0.862719 P\n0.176795 0.610561 0.093487 P\n0.481916 0.403152 0.142478 P\n0.949111 0.752663 0.250069 P\n0.828134 0.392590 0.907461 P\n0.171866 0.892590 0.407461 P\n0.480128 0.101605 0.362719 P\n0.835734 0.129763 0.958866 O\n0.542499 0.777265 0.944628 O\n0.540842 0.724091 0.561811 O\n0.860086 0.609862 0.966361 O\n0.145679 0.397463 0.033618 O\n0.166457 0.870369 0.038237 O\n0.459158 0.224091 0.061811 O\n0.342147 0.593467 0.146896 O\n0.625273 0.553503 0.141530 O\n0.856835 0.908201 0.171201 O\n0.067611 0.580335 0.195457 O\n0.466172 0.255317 0.253237 O\n0.063240 0.932599 0.305675 O\n0.870760 0.585627 0.335459 O\n0.621937 0.947548 0.363061 O\n0.338478 0.915591 0.356718 O\n0.457501 0.277265 0.444628 O\n0.139914 0.109862 0.466361 O\n0.378063 0.447548 0.863061 O\n0.833543 0.370369 0.538237 O\n0.854321 0.897463 0.533618 O\n0.164266 0.629763 0.458866 O\n0.657853 0.093467 0.646896 O\n0.374727 0.053503 0.641530 O\n0.143165 0.408201 0.671201 O\n0.932389 0.080335 0.695457 O\n0.533828 0.755317 0.753237 O\n0.936760 0.432599 0.805675 O\n0.129240 0.085627 0.835459 O\n0.661522 0.415591 0.856718 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.735288388647996,
"density_atomic": 0.07490469453709113,
"volume": 614.1137118878688,
"volume_molar": 8.039737425293112,
"formula_full": "Li2 Cr4 P10 O30",
"formula_reduced": "LiCr2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -362.43650503,
"energy_per_atom": -7.879054457173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.83050503,
"band_gap": 3.016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9983491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.988000Z",
"spacegroup": 7
},
{
"id": "mp-746817",
"created_at": "2022-09-04T14:45:22.013304Z",
"structure_string": "Na2 V4 P4 H16 O28\n1.0\n6.362123 0.003548 0.290934\n-0.037171 6.266573 1.079256\n0.012217 0.012446 13.446333\nNa V P H O\n2 4 4 16 28\ndirect\n0.414073 0.011409 0.747001 Na\n0.585927 0.988591 0.252999 Na\n0.241037 0.735994 0.546410 V\n0.758963 0.264006 0.453590 V\n0.755955 0.761147 0.952387 V\n0.244045 0.238853 0.047614 V\n0.748454 0.747416 0.502050 P\n0.251546 0.252584 0.497950 P\n0.749821 0.248687 0.001855 P\n0.250179 0.751313 0.998145 P\n0.348612 0.550352 0.742400 H\n0.651388 0.449648 0.257600 H\n0.157518 0.677132 0.785439 H\n0.842482 0.322868 0.214561 H\n0.819627 0.758674 0.728768 H\n0.180373 0.241326 0.271232 H\n0.864853 0.984229 0.755862 H\n0.135147 0.015771 0.244138 H\n0.080029 0.284216 0.692820 H\n0.919971 0.715784 0.307180 H\n0.020334 0.228409 0.811171 H\n0.979666 0.771591 0.188829 H\n0.617213 0.430837 0.689695 H\n0.382787 0.569163 0.310305 H\n0.615768 0.397088 0.810001 H\n0.384232 0.602912 0.189999 H\n0.251987 0.779954 0.423522 O\n0.748013 0.220046 0.576478 O\n0.221144 0.418997 0.569908 O\n0.778856 0.581003 0.430092 O\n0.263165 0.033034 0.568871 O\n0.736835 0.966966 0.431129 O\n0.933258 0.738766 0.574489 O\n0.066742 0.261234 0.425511 O\n0.546249 0.701186 0.571018 O\n0.453751 0.298814 0.428982 O\n0.450695 0.788582 0.927888 O\n0.549305 0.211418 0.072112 O\n0.066778 0.750983 0.926425 O\n0.933222 0.249017 0.073575 O\n0.748409 0.706394 0.073954 O\n0.251591 0.293606 0.926046 O\n0.740659 0.461070 0.924643 O\n0.259341 0.538930 0.075357 O\n0.776547 0.075236 0.934828 O\n0.223453 0.924764 0.065172 O\n0.248951 0.673673 0.724957 O\n0.751049 0.326327 0.275043 O\n0.769827 0.854863 0.774410 O\n0.230173 0.145137 0.225590 O\n0.052304 0.167456 0.750317 O\n0.947696 0.832544 0.249683 O\n0.536246 0.371468 0.751722 O\n0.463754 0.628532 0.248278 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-V",
"density": 2.5954570983411758,
"density_atomic": 0.10074967455729779,
"volume": 535.9818802123219,
"volume_molar": 5.977330236014929,
"formula_full": "Na2 V4 P4 H16 O28",
"formula_reduced": "NaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -359.8786703,
"energy_per_atom": -6.66441982037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.8426703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.242000Z",
"spacegroup": 2
},
{
"id": "mp-557226",
"created_at": "2022-09-04T14:44:01.715148Z",
"structure_string": "Ba2 Mo4 P8 O32\n1.0\n12.606190 0.000000 0.000000\n0.000000 6.547520 0.000000\n0.000000 5.156780 7.799359\nBa Mo P O\n2 4 8 32\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.310493 0.540612 0.662799 Mo\n0.689507 0.459388 0.337201 Mo\n0.189507 0.540612 0.162799 Mo\n0.810493 0.459388 0.837201 Mo\n0.693164 0.872951 0.436174 P\n0.556604 0.655937 0.748907 P\n0.056604 0.344063 0.751093 P\n0.943396 0.655937 0.248907 P\n0.443396 0.344063 0.251093 P\n0.806836 0.872951 0.936174 P\n0.306836 0.127049 0.563826 P\n0.193164 0.127049 0.063826 P\n0.468436 0.180027 0.192395 O\n0.031564 0.180027 0.692395 O\n0.283877 0.273256 0.940278 O\n0.328664 0.195291 0.694267 O\n0.147318 0.533812 0.654597 O\n0.587335 0.816609 0.547488 O\n0.412665 0.183391 0.452512 O\n0.656365 0.318390 0.547392 O\n0.710458 0.150207 0.336624 O\n0.843635 0.318390 0.047392 O\n0.852682 0.466188 0.345403 O\n0.156365 0.681610 0.952608 O\n0.716123 0.726744 0.059722 O\n0.962575 0.505165 0.742916 O\n0.531564 0.819973 0.807605 O\n0.289542 0.849793 0.663376 O\n0.343635 0.681610 0.452608 O\n0.828664 0.804709 0.805733 O\n0.462575 0.494835 0.757084 O\n0.087335 0.183391 0.952512 O\n0.912665 0.816609 0.047488 O\n0.783877 0.726744 0.559722 O\n0.210458 0.849793 0.163376 O\n0.671336 0.804709 0.305733 O\n0.968436 0.819973 0.307605 O\n0.537425 0.505165 0.242916 O\n0.037425 0.494835 0.257084 O\n0.352682 0.533812 0.154597 O\n0.789542 0.150207 0.836624 O\n0.171336 0.195291 0.194267 O\n0.647318 0.466188 0.845403 O\n0.216123 0.273256 0.440278 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mo-O-P",
"density": 3.658157163126762,
"density_atomic": 0.07145592381513961,
"volume": 643.7534852814235,
"volume_molar": 8.427769789359393,
"formula_full": "Ba2 Mo4 P8 O32",
"formula_reduced": "BaMo2(PO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -368.63611479,
"energy_per_atom": -8.013828582391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.84411479,
"band_gap": 2.4819000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.550000Z",
"spacegroup": 14
},
{
"id": "mp-1044764",
"created_at": "2022-09-04T14:39:14.140565Z",
"structure_string": "Zn4 Sn8 P8 O32\n1.0\n5.160688 -0.000418 0.866731\n2.527674 9.258992 0.743717\n-0.111919 -0.419009 16.512015\nZn Sn P O\n4 8 8 32\ndirect\n0.381427 0.848474 0.839771 Zn\n0.072448 0.648969 0.660683 Zn\n0.927420 0.352455 0.339353 Zn\n0.617873 0.148593 0.160963 Zn\n0.188436 0.198113 0.989505 Sn\n0.377793 0.298995 0.510560 Sn\n0.812702 0.797577 0.010432 Sn\n0.500054 0.498647 0.002941 Sn\n0.624101 0.698633 0.489698 Sn\n0.656486 0.752497 0.251368 Sn\n0.341119 0.251027 0.750103 Sn\n0.999090 0.998035 0.501448 Sn\n0.088871 0.584980 0.861532 P\n0.692803 0.443466 0.623468 P\n0.909010 0.414372 0.138371 P\n0.239135 0.943861 0.124221 P\n0.462613 0.087979 0.361647 P\n0.541334 0.912844 0.638437 P\n0.307052 0.557326 0.375916 P\n0.758451 0.055235 0.876075 P\n0.731470 0.320966 0.110456 O\n0.644527 0.917613 0.896610 O\n0.840972 0.821186 0.608971 O\n0.738624 0.331895 0.553364 O\n0.167399 0.386016 0.069167 O\n0.605833 0.383308 0.707847 O\n0.622788 0.167660 0.945975 O\n0.935304 0.988161 0.121518 O\n0.262863 0.669897 0.445469 O\n0.460306 0.581137 0.603702 O\n0.754566 0.575096 0.131324 O\n0.582082 0.139661 0.279247 O\n0.350198 0.082872 0.105271 O\n0.953217 0.489777 0.620229 O\n0.265267 0.677471 0.890769 O\n0.239682 0.423419 0.867275 O\n0.003540 0.639207 0.779072 O\n0.376013 0.833594 0.053566 O\n0.539422 0.073861 0.631688 O\n0.429037 0.858295 0.720835 O\n0.043604 0.514237 0.378461 O\n0.377426 0.884453 0.570229 O\n0.062556 0.010077 0.878172 O\n0.303164 0.882574 0.208260 O\n0.536687 0.418732 0.396148 O\n0.166062 0.182566 0.390090 O\n0.998893 0.362716 0.220491 O\n0.627835 0.114936 0.429936 O\n0.827887 0.613161 0.929665 O\n0.692738 0.115146 0.791929 O\n0.398574 0.615832 0.291485 O\n0.461834 0.927094 0.368057 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 4.140000973053487,
"density_atomic": 0.06577319196859029,
"volume": 790.5956582559104,
"volume_molar": 9.155919881272979,
"formula_full": "Zn4 Sn8 P8 O32",
"formula_reduced": "ZnSn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -355.82979404,
"energy_per_atom": -6.842880654615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.84579404,
"band_gap": 2.4265000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.852000Z",
"spacegroup": 15
},
{
"id": "mp-1232408",
"created_at": "2022-09-04T14:45:10.908587Z",
"structure_string": "Cs6 In6 P8 O32\n1.0\n5.102947 8.350659 0.000000\n-5.102947 8.350659 0.000000\n0.000000 0.263539 10.101263\nCs In P O\n6 6 8 32\ndirect\n0.331561 0.443795 0.185513 Cs\n0.556205 0.668439 0.314487 Cs\n0.668439 0.556205 0.814487 Cs\n0.443795 0.331561 0.685513 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.083588 0.916412 0.250000 In\n0.916412 0.083588 0.750000 In\n0.034864 0.672018 0.830858 In\n0.327982 0.965136 0.669142 In\n0.965136 0.327982 0.169142 In\n0.672018 0.034864 0.330858 In\n0.205111 0.773913 0.561251 P\n0.226087 0.794889 0.938749 P\n0.794889 0.226087 0.438749 P\n0.773913 0.205111 0.061251 P\n0.884422 0.716738 0.144901 P\n0.283262 0.115578 0.355099 P\n0.115578 0.283262 0.855099 P\n0.716738 0.884422 0.644901 P\n0.165941 0.663528 0.646358 O\n0.336472 0.834059 0.853642 O\n0.834059 0.336472 0.353642 O\n0.663528 0.165941 0.146358 O\n0.113044 0.946314 0.613565 O\n0.053686 0.886956 0.886435 O\n0.886956 0.053686 0.386435 O\n0.946314 0.113044 0.113565 O\n0.173127 0.753814 0.415578 O\n0.246186 0.826873 0.084422 O\n0.826873 0.246186 0.584422 O\n0.753814 0.173127 0.915578 O\n0.376318 0.742782 0.575235 O\n0.257218 0.623682 0.924765 O\n0.623682 0.257218 0.424765 O\n0.742782 0.376318 0.075235 O\n0.730154 0.841604 0.202365 O\n0.158396 0.269846 0.297635 O\n0.269846 0.158396 0.797635 O\n0.841604 0.730154 0.702365 O\n0.872657 0.712644 0.991840 O\n0.287356 0.127343 0.508160 O\n0.127343 0.287356 0.008160 O\n0.712644 0.872657 0.491840 O\n0.906808 0.560867 0.205853 O\n0.439133 0.093192 0.294147 O\n0.093192 0.439133 0.794147 O\n0.560867 0.906808 0.705853 O\n0.018324 0.747329 0.186549 O\n0.252671 0.981676 0.313451 O\n0.981676 0.252671 0.813451 O\n0.747329 0.018324 0.686549 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"In",
"P",
"O"
],
"chemical_system": "Cs-In-O-P",
"density": 4.332443901744148,
"density_atomic": 0.06040263184503444,
"volume": 860.8896402628324,
"volume_molar": 9.969997293247193,
"formula_full": "Cs6 In6 P8 O32",
"formula_reduced": "Cs3In3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -355.83426848,
"energy_per_atom": -6.842966701538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.85026848,
"band_gap": 3.1055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.663000Z",
"spacegroup": 15
}
]
}