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=1752",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=1750",
"results": [
{
"id": "mp-766543",
"created_at": "2022-09-04T14:43:24.339117Z",
"structure_string": "Li7 Ti11 O24\n1.0\n8.869775 0.000000 0.000000\n0.000000 5.084802 0.000000\n0.000000 0.052451 9.736221\nLi Ti O\n7 11 24\ndirect\n0.500000 0.525893 0.649737 Li\n0.332307 0.438084 0.034533 Li\n0.667693 0.438084 0.034533 Li\n0.000000 0.441526 0.037415 Li\n0.339957 0.064974 0.541070 Li\n0.000000 0.057659 0.537811 Li\n0.660043 0.064974 0.541070 Li\n0.170345 0.977554 0.143157 Ti\n0.829655 0.977554 0.143157 Ti\n0.500000 0.982279 0.143087 Ti\n0.175921 0.522628 0.642686 Ti\n0.824079 0.522628 0.642686 Ti\n0.337484 0.487369 0.368904 Ti\n0.662516 0.487369 0.368904 Ti\n0.000000 0.482727 0.361021 Ti\n0.334421 0.014776 0.855342 Ti\n0.000000 0.025900 0.861325 Ti\n0.665579 0.014776 0.855342 Ti\n0.164334 0.801779 0.777278 O\n0.500000 0.832296 0.778563 O\n0.835666 0.801779 0.777278 O\n0.331036 0.805173 0.034966 O\n0.000000 0.809819 0.035999 O\n0.668964 0.805173 0.034966 O\n0.322285 0.697513 0.530735 O\n0.000000 0.685871 0.535965 O\n0.677715 0.697513 0.530735 O\n0.836673 0.688989 0.274150 O\n0.500000 0.691408 0.273901 O\n0.163327 0.688989 0.274150 O\n0.318225 0.282890 0.716854 O\n0.681775 0.282890 0.716854 O\n0.000000 0.294401 0.714068 O\n0.167366 0.284754 0.465531 O\n0.832634 0.284754 0.465531 O\n0.500000 0.276832 0.451729 O\n0.165351 0.213563 0.967713 O\n0.834649 0.213563 0.967713 O\n0.500000 0.209496 0.965848 O\n0.330459 0.210771 0.212164 O\n0.000000 0.202256 0.218242 O\n0.669541 0.210771 0.212164 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.626939093610255,
"density_atomic": 0.09564719045696832,
"volume": 439.11378681735357,
"volume_molar": 6.29620246159699,
"formula_full": "Li7 Ti11 O24",
"formula_reduced": "Li7Ti11O24",
"formula_anonymous": "A7B11C24",
"energy": -353.53782205,
"energy_per_atom": -8.417567191666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.04982205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9429008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.566000Z",
"spacegroup": 6
},
{
"id": "mp-41734",
"created_at": "2022-09-04T14:42:10.484423Z",
"structure_string": "Na8 Al6 Si6 S1 O28\n1.0\n9.167412 0.000000 0.000000\n0.000000 9.167412 0.000000\n0.000000 0.000000 9.167412\nNa Al Si S O\n8 6 6 1 28\ndirect\n0.193065 0.193065 0.193065 Na\n0.193065 0.806935 0.806935 Na\n0.241403 0.241403 0.758597 Na\n0.241403 0.758597 0.241403 Na\n0.758597 0.241403 0.241403 Na\n0.758597 0.758597 0.758597 Na\n0.806935 0.193065 0.806935 Na\n0.806935 0.806935 0.193065 Na\n0.000000 0.250492 0.500000 Al\n0.000000 0.749508 0.500000 Al\n0.250492 0.500000 0.000000 Al\n0.500000 0.000000 0.749508 Al\n0.500000 0.000000 0.250492 Al\n0.749508 0.500000 0.000000 Al\n0.000000 0.500000 0.249627 Si\n0.000000 0.500000 0.750373 Si\n0.249627 0.000000 0.500000 Si\n0.500000 0.750373 0.000000 Si\n0.500000 0.249627 0.000000 Si\n0.750373 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 S\n0.044702 0.357552 0.652281 O\n0.044702 0.642448 0.347719 O\n0.094028 0.094028 0.905972 O\n0.094028 0.905972 0.094028 O\n0.151717 0.142383 0.453648 O\n0.142383 0.453648 0.151717 O\n0.142383 0.546352 0.848283 O\n0.151717 0.857617 0.546352 O\n0.347719 0.044702 0.642448 O\n0.357552 0.347719 0.955298 O\n0.357552 0.652281 0.044702 O\n0.347719 0.955298 0.357552 O\n0.453648 0.151717 0.142383 O\n0.453648 0.848283 0.857617 O\n0.546352 0.151717 0.857617 O\n0.546352 0.848283 0.142383 O\n0.652281 0.044702 0.357552 O\n0.642448 0.347719 0.044702 O\n0.642448 0.652281 0.955298 O\n0.652281 0.955298 0.642448 O\n0.848283 0.142383 0.546352 O\n0.857617 0.453648 0.848283 O\n0.857617 0.546352 0.151717 O\n0.848283 0.857617 0.453648 O\n0.905972 0.094028 0.094028 O\n0.905972 0.905972 0.905972 O\n0.955298 0.357552 0.347719 O\n0.955298 0.642448 0.652281 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"S",
"O"
],
"chemical_system": "Al-Na-O-S-Si",
"density": 2.143168136376586,
"density_atomic": 0.06359981183185091,
"volume": 770.4425310180038,
"volume_molar": 9.468802794451195,
"formula_full": "Na8 Al6 Si6 S1 O28",
"formula_reduced": "Na8Al6Si6SO28",
"formula_anonymous": "AB6C6D8E28",
"energy": -356.25733175,
"energy_per_atom": -7.270557790816326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.02133175,
"band_gap": 3.8865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.970000Z",
"spacegroup": 195
},
{
"id": "mp-697994",
"created_at": "2022-09-04T14:44:58.013193Z",
"structure_string": "Cu12 H16 S4 O32\n1.0\n6.135672 0.000000 0.000000\n0.000000 8.345390 0.000000\n0.000000 0.000000 12.299611\nCu H S O\n12 16 4 32\ndirect\n0.250000 0.500085 0.496281 Cu\n0.250000 0.000085 0.003719 Cu\n0.750000 0.499915 0.503719 Cu\n0.750000 0.999915 0.996281 Cu\n0.003725 0.791623 0.373229 Cu\n0.496275 0.291623 0.126771 Cu\n0.503725 0.208377 0.626771 Cu\n0.996275 0.708377 0.873229 Cu\n0.996275 0.208377 0.626771 Cu\n0.503725 0.708377 0.873229 Cu\n0.496275 0.791623 0.373229 Cu\n0.003725 0.291623 0.126771 Cu\n0.250000 0.867138 0.525619 H\n0.250000 0.367138 0.974381 H\n0.750000 0.132862 0.474381 H\n0.750000 0.632862 0.025619 H\n0.250000 0.784850 0.728104 H\n0.250000 0.284850 0.771896 H\n0.750000 0.215150 0.271896 H\n0.750000 0.715150 0.228104 H\n0.025832 0.012757 0.831530 H\n0.474168 0.512757 0.668470 H\n0.525832 0.987243 0.168470 H\n0.974168 0.487243 0.331530 H\n0.974168 0.987243 0.168470 H\n0.525832 0.487243 0.331530 H\n0.474168 0.012757 0.831530 H\n0.025832 0.512757 0.668470 H\n0.250000 0.630145 0.135431 S\n0.250000 0.130145 0.364569 S\n0.750000 0.369855 0.864569 S\n0.750000 0.869855 0.635431 S\n0.250000 0.761190 0.216379 O\n0.250000 0.261190 0.283621 O\n0.750000 0.238810 0.783621 O\n0.750000 0.738810 0.716379 O\n0.250000 0.696774 0.023050 O\n0.250000 0.196774 0.476950 O\n0.750000 0.303226 0.976950 O\n0.750000 0.803226 0.523050 O\n0.046676 0.530915 0.151837 O\n0.453324 0.030915 0.348163 O\n0.546676 0.469085 0.848163 O\n0.953324 0.969085 0.651837 O\n0.953324 0.469085 0.848163 O\n0.546676 0.969085 0.651837 O\n0.453324 0.530915 0.151837 O\n0.046676 0.030915 0.348163 O\n0.250000 0.779587 0.472773 O\n0.250000 0.279587 0.027227 O\n0.750000 0.220413 0.527227 O\n0.750000 0.720413 0.972773 O\n0.250000 0.194231 0.721116 O\n0.250000 0.694231 0.778884 O\n0.750000 0.805769 0.278884 O\n0.750000 0.305769 0.221116 O\n0.511702 0.549742 0.398723 O\n0.988298 0.049742 0.101277 O\n0.011702 0.450258 0.601277 O\n0.488298 0.950258 0.898723 O\n0.488298 0.450258 0.601277 O\n0.011702 0.950258 0.898723 O\n0.988298 0.549742 0.398723 O\n0.511702 0.049742 0.101277 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 3.741164548540775,
"density_atomic": 0.1016201485791399,
"volume": 629.7963631706165,
"volume_molar": 5.926128670546145,
"formula_full": "Cu12 H16 S4 O32",
"formula_reduced": "Cu3H4SO8",
"formula_anonymous": "AB3C4D8",
"energy": -358.98046808,
"energy_per_atom": -5.60906981375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.99646808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0053393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.204000Z",
"spacegroup": 62
},
{
"id": "mp-1203337",
"created_at": "2022-09-04T14:39:48.778286Z",
"structure_string": "C24 S32\n1.0\n9.896648 0.000000 0.000000\n0.000000 8.791705 0.000000\n0.000000 3.271832 13.740672\nC S\n24 32\ndirect\n0.570292 0.994096 0.096248 C\n0.070292 0.005904 0.403752 C\n0.429708 0.005904 0.903752 C\n0.929708 0.994096 0.596248 C\n0.642349 0.935800 0.029240 C\n0.142349 0.064200 0.470760 C\n0.357651 0.064200 0.970760 C\n0.857651 0.935800 0.529240 C\n0.775272 0.876933 0.053736 C\n0.275272 0.123067 0.446264 C\n0.224728 0.123067 0.946264 C\n0.724728 0.876933 0.553736 C\n0.357750 0.568356 0.992754 C\n0.857750 0.431644 0.507246 C\n0.642250 0.431644 0.007246 C\n0.142250 0.568356 0.492754 C\n0.423723 0.555919 0.080420 C\n0.923723 0.444081 0.419580 C\n0.576277 0.444081 0.919580 C\n0.076277 0.555919 0.580420 C\n0.355528 0.608808 0.156224 C\n0.855528 0.391192 0.343776 C\n0.644472 0.391192 0.843776 C\n0.144472 0.608808 0.656224 C\n0.409273 0.077890 0.088160 S\n0.909273 0.922110 0.411840 S\n0.590727 0.922110 0.911840 S\n0.090727 0.077890 0.588160 S\n0.647247 0.986401 0.207332 S\n0.147247 0.013599 0.292668 S\n0.352753 0.013599 0.792668 S\n0.852753 0.986401 0.707332 S\n0.822279 0.883416 0.171407 S\n0.322279 0.116584 0.328593 S\n0.177721 0.116584 0.828593 S\n0.677721 0.883416 0.671407 S\n0.880554 0.807179 0.982242 S\n0.380554 0.192821 0.517758 S\n0.119446 0.192821 0.017758 S\n0.619446 0.807179 0.482242 S\n0.411811 0.516643 0.886563 S\n0.911811 0.483357 0.613437 S\n0.588189 0.483357 0.113437 S\n0.088189 0.516643 0.386563 S\n0.196039 0.647125 0.983337 S\n0.696039 0.352875 0.516663 S\n0.803961 0.352875 0.016663 S\n0.303961 0.647125 0.483337 S\n0.194930 0.681335 0.123760 S\n0.694930 0.318665 0.376240 S\n0.805070 0.318665 0.876240 S\n0.305070 0.681335 0.623760 S\n0.416319 0.606576 0.266656 S\n0.916319 0.393424 0.233344 S\n0.583681 0.393424 0.733344 S\n0.083681 0.606576 0.766656 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.8255198580681242,
"density_atomic": 0.04684020889916446,
"volume": 1195.5540189958233,
"volume_molar": 12.856776051029575,
"formula_full": "C24 S32",
"formula_reduced": "C3S4",
"formula_anonymous": "A3B4",
"energy": -353.08624291,
"energy_per_atom": -6.3051114805357145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.99024291,
"band_gap": 1.4507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.680000Z",
"spacegroup": 14
},
{
"id": "mp-849544",
"created_at": "2022-09-04T14:44:09.873668Z",
"structure_string": "Li16 Fe12 O4 F32\n1.0\n5.316078 0.000000 0.000000\n0.000000 5.762092 0.000000\n0.000000 0.000000 24.300010\nLi Fe O F\n16 12 4 32\ndirect\n0.996656 0.988466 0.573886 Li\n0.996656 0.988466 0.426114 Li\n0.551270 0.998695 0.782174 Li\n0.551270 0.998695 0.217826 Li\n0.051270 0.001305 0.717826 Li\n0.051270 0.001305 0.282174 Li\n0.496656 0.011534 0.073886 Li\n0.496656 0.011534 0.926114 Li\n0.483288 0.379697 0.435661 Li\n0.483288 0.379697 0.564339 Li\n0.936900 0.504028 0.217102 Li\n0.936900 0.504028 0.782898 Li\n0.436900 0.495972 0.717102 Li\n0.436900 0.495972 0.282898 Li\n0.983288 0.620303 0.064339 Li\n0.983288 0.620303 0.935661 Li\n0.467044 0.918758 0.500000 Fe\n0.000053 0.993871 0.138327 Fe\n0.000053 0.993871 0.861673 Fe\n0.500053 0.006129 0.638327 Fe\n0.500053 0.006129 0.361673 Fe\n0.967044 0.081242 0.000000 Fe\n0.990773 0.385336 0.500000 Fe\n0.494730 0.485247 0.142156 Fe\n0.494730 0.485247 0.857844 Fe\n0.994730 0.514753 0.642156 Fe\n0.994730 0.514753 0.357844 Fe\n0.490773 0.614664 0.000000 Fe\n0.344615 0.062045 0.433050 O\n0.344615 0.062045 0.566950 O\n0.844615 0.937955 0.933050 O\n0.844615 0.937955 0.066950 O\n0.290528 0.732722 0.101047 F\n0.290528 0.732722 0.898953 F\n0.733554 0.743366 0.177193 F\n0.733554 0.743366 0.822807 F\n0.364243 0.944703 0.000000 F\n0.190685 0.973692 0.210463 F\n0.190685 0.973692 0.789537 F\n0.690685 0.026308 0.710463 F\n0.690685 0.026308 0.289537 F\n0.864243 0.055297 0.500000 F\n0.233554 0.256634 0.677193 F\n0.233554 0.256634 0.322807 F\n0.790528 0.267278 0.601047 F\n0.790528 0.267278 0.398953 F\n0.282954 0.220424 0.890639 F\n0.282954 0.220424 0.109361 F\n0.748126 0.244964 0.177322 F\n0.748126 0.244964 0.822678 F\n0.125261 0.460431 0.000000 F\n0.288828 0.477321 0.214073 F\n0.288828 0.477321 0.785927 F\n0.184151 0.553291 0.560269 F\n0.184151 0.553291 0.439731 F\n0.684151 0.446709 0.060269 F\n0.684151 0.446709 0.939731 F\n0.788828 0.522679 0.714073 F\n0.788828 0.522679 0.285927 F\n0.625261 0.539569 0.500000 F\n0.248126 0.755036 0.677322 F\n0.248126 0.755036 0.322678 F\n0.782954 0.779576 0.609361 F\n0.782954 0.779576 0.390639 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.2417484957466356,
"density_atomic": 0.08598090045278567,
"volume": 744.3513578360819,
"volume_molar": 7.004044768415647,
"formula_full": "Li16 Fe12 O4 F32",
"formula_reduced": "Li4Fe3OF8",
"formula_anonymous": "AB3C4D8",
"energy": -381.57669575,
"energy_per_atom": -5.96213587109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.97269575,
"band_gap": 2.6677,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9980167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.847000Z",
"spacegroup": 31
},
{
"id": "mp-1205010",
"created_at": "2022-09-04T14:41:45.720335Z",
"structure_string": "Pu8 B24 Os4\n1.0\n0.000000 0.000000 3.572945\n9.307444 0.000000 0.000000\n0.000000 11.334065 0.000000\nPu B Os\n8 24 4\ndirect\n0.000000 0.338500 0.406745 Pu\n0.000000 0.661500 0.593255 Pu\n0.000000 0.838500 0.093255 Pu\n0.000000 0.161500 0.906745 Pu\n0.000000 0.959935 0.404481 Pu\n0.000000 0.040065 0.595519 Pu\n0.000000 0.459935 0.095519 Pu\n0.000000 0.540065 0.904481 Pu\n0.500000 0.551934 0.431049 B\n0.500000 0.448066 0.568951 B\n0.500000 0.051934 0.068951 B\n0.500000 0.948066 0.931049 B\n0.500000 0.742969 0.423251 B\n0.500000 0.257031 0.576749 B\n0.500000 0.242969 0.076749 B\n0.500000 0.757031 0.923251 B\n0.500000 0.805851 0.274315 B\n0.500000 0.194149 0.725685 B\n0.500000 0.305851 0.225685 B\n0.500000 0.694149 0.774315 B\n0.500000 0.645978 0.187685 B\n0.500000 0.354022 0.812315 B\n0.500000 0.145978 0.312315 B\n0.500000 0.854022 0.687685 B\n0.500000 0.987974 0.221688 B\n0.500000 0.012026 0.778312 B\n0.500000 0.487974 0.278312 B\n0.500000 0.512026 0.721688 B\n0.500000 0.644461 0.039521 B\n0.500000 0.355539 0.960479 B\n0.500000 0.144461 0.460479 B\n0.500000 0.855539 0.539521 B\n0.000000 0.646612 0.318726 Os\n0.000000 0.353388 0.681274 Os\n0.000000 0.146612 0.181274 Os\n0.000000 0.853388 0.818726 Os\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pu",
"B",
"Os"
],
"chemical_system": "B-Os-Pu",
"density": 13.095182356273984,
"density_atomic": 0.09551246179382311,
"volume": 376.9141672602994,
"volume_molar": 6.305083804665851,
"formula_full": "Pu8 B24 Os4",
"formula_reduced": "Pu2B6Os",
"formula_anonymous": "AB2C6",
"energy": -336.94803518,
"energy_per_atom": -9.359667643888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.94803518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7373325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.857000Z",
"spacegroup": 55
},
{
"id": "mp-21512",
"created_at": "2022-09-04T14:45:09.665953Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.850584 0.000029 -0.000011\n0.000058 9.701049 -0.000031\n-0.000021 -0.000030 9.222658\nTa Cr O\n8 4 24\ndirect\n0.500070 0.250004 0.167505 Ta\n0.500096 0.750029 0.167501 Ta\n0.000079 0.999969 0.667484 Ta\n0.000095 0.500003 0.667485 Ta\n0.500074 0.250005 0.832492 Ta\n0.500089 0.750025 0.832497 Ta\n0.000079 0.999964 0.332519 Ta\n0.000088 0.500003 0.332513 Ta\n0.499892 0.750149 0.499994 Cr\n0.999775 0.499819 0.999996 Cr\n0.499561 0.250279 0.500002 Cr\n0.999577 0.999729 0.000029 Cr\n0.316319 0.158128 0.000000 O\n0.316360 0.658150 0.999999 O\n0.183749 0.408177 0.499999 O\n0.183728 0.908110 0.500000 O\n0.816305 0.091847 0.499998 O\n0.816325 0.591906 0.499999 O\n0.683696 0.341845 0.000000 O\n0.683732 0.841842 0.999999 O\n0.296231 0.148093 0.323538 O\n0.296198 0.648111 0.323549 O\n0.203851 0.398127 0.823530 O\n0.203794 0.898104 0.823567 O\n0.796212 0.101876 0.823526 O\n0.796214 0.601923 0.823509 O\n0.796218 0.101874 0.176466 O\n0.796213 0.601924 0.176494 O\n0.203848 0.398130 0.176465 O\n0.203801 0.898098 0.176440 O\n0.703819 0.351898 0.323573 O\n0.703843 0.851883 0.323564 O\n0.296230 0.148094 0.676456 O\n0.296185 0.648106 0.676461 O\n0.703819 0.351898 0.676427 O\n0.703833 0.851877 0.676424 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.803964212750254,
"density_atomic": 0.08295330018440329,
"volume": 433.97911740669537,
"volume_molar": 7.2596759220102385,
"formula_full": "Ta8 Cr4 O24",
"formula_reduced": "Ta2CrO6",
"formula_anonymous": "AB2C6",
"energy": -361.42732873,
"energy_per_atom": -10.039648020277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.94332873,
"band_gap": 0.2104000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.074000Z",
"spacegroup": 136
},
{
"id": "mp-1245834",
"created_at": "2022-09-04T14:46:56.409150Z",
"structure_string": "Sr2 Zr14 N20\n1.0\n6.595680 0.000000 0.880084\n0.000000 6.902613 0.000000\n-1.345442 0.000000 13.655937\nSr Zr N\n2 14 20\ndirect\n0.880114 0.055477 0.617302 Sr\n0.880114 0.944523 0.117302 Sr\n0.593688 0.047875 0.828467 Zr\n0.593688 0.952125 0.328467 Zr\n0.402526 0.960745 0.038868 Zr\n0.402526 0.039255 0.538868 Zr\n0.122026 0.416363 0.078906 Zr\n0.122026 0.583637 0.578906 Zr\n0.693635 0.409783 0.986760 Zr\n0.693635 0.590217 0.486760 Zr\n0.882306 0.601094 0.787353 Zr\n0.882306 0.398906 0.287353 Zr\n0.308665 0.596948 0.879667 Zr\n0.308665 0.403052 0.379667 Zr\n0.499943 0.417131 0.684260 Zr\n0.499943 0.582869 0.184260 Zr\n0.828428 0.885529 0.782979 N\n0.828428 0.114471 0.282979 N\n0.651104 0.116707 0.986126 N\n0.651104 0.883293 0.486126 N\n0.367552 0.880965 0.888868 N\n0.367552 0.119035 0.388868 N\n0.165754 0.134164 0.063836 N\n0.165754 0.865836 0.563836 N\n0.208385 0.534472 0.731558 N\n0.208385 0.465528 0.231558 N\n0.511783 0.127118 0.680367 N\n0.511783 0.872882 0.180367 N\n0.806383 0.477433 0.133765 N\n0.806383 0.522567 0.633765 N\n0.003153 0.523677 0.934282 N\n0.003153 0.476323 0.434282 N\n0.604342 0.441714 0.834430 N\n0.604342 0.558286 0.334430 N\n0.412512 0.554087 0.031506 N\n0.412512 0.445913 0.531506 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"N"
],
"chemical_system": "N-Sr-Zr",
"density": 4.5672840263454395,
"density_atomic": 0.057152558025872706,
"volume": 629.8930659184662,
"volume_molar": 10.536957518636004,
"formula_full": "Sr2 Zr14 N20",
"formula_reduced": "SrZr7N10",
"formula_anonymous": "AB7C10",
"energy": -344.16036767,
"energy_per_atom": -9.560010213055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.94036767,
"band_gap": 0.8078000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.603000Z",
"spacegroup": 7
},
{
"id": "mp-812",
"created_at": "2022-09-04T14:40:57.078578Z",
"structure_string": "Ho16 O24\n1.0\n-5.305292 5.305292 5.305292\n5.305292 -5.305292 5.305292\n5.305292 5.305292 -5.305292\nHo O\n16 24\ndirect\n0.782673 0.032673 0.750000 Ho\n0.250000 0.717327 0.467327 Ho\n0.467327 0.250000 0.717327 Ho\n0.750000 0.782673 0.032673 Ho\n0.032673 0.750000 0.782673 Ho\n0.717327 0.467327 0.250000 Ho\n0.282673 0.532673 0.750000 Ho\n0.250000 0.217327 0.967327 Ho\n0.967327 0.250000 0.217327 Ho\n0.750000 0.282673 0.532673 Ho\n0.532673 0.750000 0.282673 Ho\n0.217327 0.967327 0.250000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.260515 0.771989 0.729280 O\n0.957291 0.728011 0.988526 O\n0.239485 0.968765 0.511474 O\n0.531235 0.770720 0.542709 O\n0.770720 0.542709 0.531235 O\n0.729280 0.260515 0.771989 O\n0.728011 0.988526 0.957291 O\n0.511474 0.239485 0.968765 O\n0.771989 0.729280 0.260515 O\n0.988526 0.957291 0.728011 O\n0.968765 0.511474 0.239485 O\n0.542709 0.531235 0.770720 O\n0.271989 0.011474 0.042709 O\n0.031235 0.488526 0.760515 O\n0.228011 0.270720 0.739485 O\n0.229280 0.457291 0.468765 O\n0.468765 0.229280 0.457291 O\n0.270720 0.739485 0.228011 O\n0.760515 0.031235 0.488526 O\n0.011474 0.042709 0.271989 O\n0.739485 0.228011 0.270720 O\n0.488526 0.760515 0.031235 O\n0.042709 0.271989 0.011474 O\n0.457291 0.468765 0.229280 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ho",
"O"
],
"chemical_system": "Ho-O",
"density": 8.403898597724723,
"density_atomic": 0.066968739312483,
"volume": 597.2936090876058,
"volume_molar": 8.992465472434944,
"formula_full": "Ho16 O24",
"formula_reduced": "Ho2O3",
"formula_anonymous": "A2B3",
"energy": -353.41631335,
"energy_per_atom": -8.83540783375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.92831335,
"band_gap": 3.9458,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004855,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.637000Z",
"spacegroup": 206
},
{
"id": "mp-1201858",
"created_at": "2022-09-04T14:47:03.770731Z",
"structure_string": "Cs8 Bi4 P4 W4 O32\n1.0\n-3.623381 6.431006 10.929058\n3.623381 -6.431006 10.929058\n3.623381 6.431006 -10.929058\nCs Bi P W O\n8 4 4 4 32\ndirect\n0.243053 0.689417 0.615468 Cs\n0.573949 0.627585 0.884532 Cs\n0.926051 0.810583 0.053636 Cs\n0.256947 0.872415 0.446364 Cs\n0.756947 0.310583 0.384532 Cs\n0.426051 0.372415 0.115468 Cs\n0.073949 0.189417 0.946364 Cs\n0.743053 0.127585 0.553636 Cs\n0.838834 0.750000 0.588834 Bi\n0.661166 0.250000 0.911166 Bi\n0.161166 0.250000 0.411166 Bi\n0.338834 0.750000 0.088834 Bi\n0.073356 0.750000 0.823356 P\n0.426644 0.250000 0.676644 P\n0.926644 0.250000 0.176644 P\n0.573356 0.750000 0.323356 P\n0.906004 0.656004 0.250000 W\n0.593996 0.843996 0.750000 W\n0.093996 0.343996 0.750000 W\n0.406004 0.156004 0.250000 W\n0.155612 0.588720 0.728316 O\n0.360403 0.427296 0.771684 O\n0.139597 0.911280 0.066892 O\n0.344388 0.072704 0.433108 O\n0.844388 0.411280 0.271684 O\n0.639597 0.572704 0.228316 O\n0.860403 0.088720 0.933108 O\n0.655612 0.927296 0.566892 O\n0.942928 0.673466 0.728246 O\n0.445220 0.214681 0.771754 O\n0.054780 0.826534 0.769462 O\n0.557072 0.285319 0.730538 O\n0.057072 0.326534 0.271754 O\n0.554780 0.785319 0.228246 O\n0.945220 0.173466 0.230538 O\n0.442928 0.714681 0.269462 O\n0.894911 0.807751 0.485139 O\n0.822612 0.409772 0.014861 O\n0.677388 0.692249 0.587160 O\n0.605089 0.090228 0.912840 O\n0.105089 0.192249 0.514861 O\n0.177388 0.590228 0.985139 O\n0.322612 0.307751 0.412840 O\n0.394911 0.909772 0.087160 O\n0.844228 0.767405 0.204494 O\n0.062911 0.639734 0.295506 O\n0.437089 0.732595 0.576823 O\n0.655772 0.860266 0.923177 O\n0.155772 0.232595 0.795506 O\n0.937089 0.360266 0.704494 O\n0.562911 0.267405 0.423177 O\n0.344228 0.139734 0.076823 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Cs",
"Bi",
"P",
"W",
"O"
],
"chemical_system": "Bi-Cs-O-P-W",
"density": 5.331071082040248,
"density_atomic": 0.05104670381739795,
"volume": 1018.6749801909275,
"volume_molar": 11.797315614230724,
"formula_full": "Cs8 Bi4 P4 W4 O32",
"formula_reduced": "Cs2BiPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -376.65702938,
"energy_per_atom": -7.243404411153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.92102938,
"band_gap": 3.9277,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.856000Z",
"spacegroup": 73
},
{
"id": "mp-582159",
"created_at": "2022-09-04T14:39:45.191628Z",
"structure_string": "Si8 Ni28 P20\n1.0\n4.913506 0.000000 0.000000\n0.000000 5.922849 0.000000\n0.000000 0.000000 23.937461\nSi Ni P\n8 28 20\ndirect\n0.219477 0.159271 0.782984 Si\n0.780523 0.340729 0.282984 Si\n0.280523 0.159271 0.217016 Si\n0.780523 0.840729 0.217016 Si\n0.280523 0.659271 0.282984 Si\n0.719477 0.840729 0.782984 Si\n0.219477 0.659271 0.717016 Si\n0.719477 0.340729 0.717016 Si\n0.993571 0.449434 0.639839 Ni\n0.500933 0.466117 0.794293 Ni\n0.006429 0.550566 0.360161 Ni\n0.501353 0.457635 0.926230 Ni\n0.501353 0.957635 0.573770 Ni\n0.499067 0.533883 0.205707 Ni\n0.500933 0.966117 0.705707 Ni\n0.998647 0.457635 0.073770 Ni\n0.006429 0.050566 0.139839 Ni\n0.001353 0.042365 0.573770 Ni\n0.493571 0.050566 0.860161 Ni\n0.999067 0.966117 0.294293 Ni\n0.999067 0.466117 0.205707 Ni\n0.998647 0.957635 0.426230 Ni\n0.000933 0.533883 0.794293 Ni\n0.498647 0.542365 0.073770 Ni\n0.493571 0.550566 0.639839 Ni\n0.506429 0.949434 0.139839 Ni\n0.000000 0.500000 0.500000 Ni\n0.993571 0.949434 0.860161 Ni\n0.498647 0.042365 0.426230 Ni\n0.000933 0.033883 0.705707 Ni\n0.506429 0.449434 0.360161 Ni\n0.499067 0.033883 0.294293 Ni\n0.500000 0.000000 0.000000 Ni\n0.001353 0.542365 0.926230 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.312403 0.685323 0.857841 P\n0.692360 0.822936 0.927767 P\n0.192360 0.177064 0.927767 P\n0.812403 0.314677 0.857841 P\n0.250000 0.168628 0.500000 P\n0.750000 0.831372 0.500000 P\n0.312403 0.185323 0.642159 P\n0.250000 0.668628 0.000000 P\n0.687597 0.814677 0.357841 P\n0.812403 0.814677 0.642159 P\n0.807640 0.322936 0.427767 P\n0.192360 0.677064 0.572233 P\n0.687597 0.314677 0.142159 P\n0.692360 0.322936 0.572233 P\n0.307640 0.177064 0.072233 P\n0.187597 0.685323 0.142159 P\n0.750000 0.331372 0.000000 P\n0.807640 0.822936 0.072233 P\n0.187597 0.185323 0.357841 P\n0.307640 0.677064 0.427767 P\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Si",
"Ni",
"P"
],
"chemical_system": "Ni-P-Si",
"density": 5.929593862262403,
"density_atomic": 0.08038736474671776,
"volume": 696.626891258884,
"volume_molar": 7.491402136361096,
"formula_full": "Si8 Ni28 P20",
"formula_reduced": "Si2Ni7P5",
"formula_anonymous": "A2B5C7",
"energy": -336.91482667,
"energy_per_atom": -6.016336190535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.91482667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.038000Z",
"spacegroup": 60
},
{
"id": "mp-14215",
"created_at": "2022-09-04T14:42:54.969491Z",
"structure_string": "Ba32 Ge8 P32\n1.0\n13.224191 0.000000 0.000000\n0.000000 13.224191 0.000000\n0.000000 0.000000 13.224191\nBa Ge P\n32 8 32\ndirect\n0.904899 0.867716 0.644915 Ba\n0.904899 0.132284 0.355085 Ba\n0.867716 0.644915 0.904899 Ba\n0.132284 0.644915 0.095101 Ba\n0.644915 0.904899 0.867716 Ba\n0.355085 0.095101 0.867716 Ba\n0.595101 0.855085 0.367716 Ba\n0.595101 0.144915 0.632284 Ba\n0.404899 0.855085 0.632284 Ba\n0.144915 0.632284 0.595101 Ba\n0.632284 0.404899 0.855085 Ba\n0.632284 0.595101 0.144915 Ba\n0.855085 0.367716 0.595101 Ba\n0.367716 0.595101 0.855085 Ba\n0.855085 0.632284 0.404899 Ba\n0.144915 0.367716 0.404899 Ba\n0.367716 0.404899 0.144915 Ba\n0.355085 0.904899 0.132284 Ba\n0.644915 0.095101 0.132284 Ba\n0.867716 0.355085 0.095101 Ba\n0.132284 0.355085 0.904899 Ba\n0.095101 0.132284 0.644915 Ba\n0.095101 0.867716 0.355085 Ba\n0.404899 0.144915 0.367716 Ba\n0.144978 0.144978 0.144978 Ba\n0.355022 0.644978 0.355022 Ba\n0.644978 0.355022 0.355022 Ba\n0.355022 0.355022 0.644978 Ba\n0.144978 0.855022 0.855022 Ba\n0.855022 0.855022 0.144978 Ba\n0.855022 0.144978 0.855022 Ba\n0.644978 0.644978 0.644978 Ba\n0.750000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.250000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.650970 0.896405 0.612197 P\n0.650970 0.103595 0.387803 P\n0.896405 0.612197 0.650970 P\n0.103595 0.612197 0.349030 P\n0.612197 0.650970 0.896405 P\n0.387803 0.349030 0.896405 P\n0.849030 0.887803 0.396405 P\n0.849030 0.112197 0.603595 P\n0.150970 0.887803 0.603595 P\n0.112197 0.603595 0.849030 P\n0.603595 0.150970 0.887803 P\n0.603595 0.849030 0.112197 P\n0.887803 0.396405 0.849030 P\n0.396405 0.849030 0.887803 P\n0.887803 0.603595 0.150970 P\n0.112197 0.396405 0.150970 P\n0.396405 0.150970 0.112197 P\n0.387803 0.650970 0.103595 P\n0.612197 0.349030 0.103595 P\n0.896405 0.387803 0.349030 P\n0.103595 0.387803 0.650970 P\n0.349030 0.103595 0.612197 P\n0.349030 0.896405 0.387803 P\n0.150970 0.112197 0.396405 P\n0.895460 0.895460 0.895460 P\n0.604540 0.395460 0.604540 P\n0.395460 0.604540 0.604540 P\n0.604540 0.604540 0.395460 P\n0.895460 0.104540 0.104540 P\n0.104540 0.104540 0.895460 P\n0.104540 0.895460 0.104540 P\n0.395460 0.395460 0.395460 P\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"P"
],
"chemical_system": "Ba-Ge-P",
"density": 4.284293261651865,
"density_atomic": 0.03113330001693985,
"volume": 2312.636307774129,
"volume_molar": 19.343085239031232,
"formula_full": "Ba32 Ge8 P32",
"formula_reduced": "Ba4GeP4",
"formula_anonymous": "AB4C4",
"energy": -336.85117143,
"energy_per_atom": -4.678488492083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.85117143,
"band_gap": 1.0143999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.449000Z",
"spacegroup": 218
}
]
}