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=1731",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=1729",
"results": [
{
"id": "mp-752706",
"created_at": "2022-09-04T14:41:24.277050Z",
"structure_string": "Ce1 Zr11 O24\n1.0\n6.900925 0.000000 0.000000\n-3.316935 6.707265 0.000000\n-0.263650 -0.788736 9.707842\nCe Zr O\n1 11 24\ndirect\n0.926794 0.831316 0.632505 Ce\n0.220976 0.950735 0.013348 Zr\n0.116988 0.717864 0.322588 Zr\n0.746368 0.508095 0.037102 Zr\n0.549015 0.614644 0.339193 Zr\n0.416504 0.839012 0.706334 Zr\n0.080029 0.176301 0.367782 Zr\n0.588430 0.160667 0.297855 Zr\n0.446857 0.383433 0.659120 Zr\n0.253384 0.492684 0.963573 Zr\n0.879917 0.282630 0.675533 Zr\n0.783013 0.052228 0.994296 Zr\n0.111782 0.653594 0.091132 O\n0.469632 0.853087 0.315081 O\n0.865551 0.813662 0.014274 O\n0.195578 0.786809 0.534204 O\n0.478485 0.540336 0.129096 O\n0.196355 0.479414 0.344970 O\n0.157823 0.874574 0.802652 O\n0.551055 0.171963 0.072563 O\n0.884366 0.837991 0.394697 O\n0.542792 0.673787 0.574741 O\n0.224637 0.015522 0.243074 O\n0.782578 0.493135 0.260843 O\n0.214708 0.504353 0.741766 O\n0.444764 0.319689 0.421808 O\n0.769893 0.993887 0.761947 O\n0.117554 0.173238 0.592217 O\n0.452996 0.826812 0.932984 O\n0.856064 0.127671 0.203856 O\n0.794445 0.508899 0.650530 O\n0.522191 0.459489 0.869935 O\n0.810418 0.205028 0.463244 O\n0.135843 0.185838 0.983807 O\n0.523666 0.142827 0.679189 O\n0.888556 0.348783 0.912163 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Zr",
"density": 5.645124116285835,
"density_atomic": 0.08011743349790777,
"volume": 449.3404048064036,
"volume_molar": 7.51664213027651,
"formula_full": "Ce1 Zr11 O24",
"formula_reduced": "CeZr11O24",
"formula_anonymous": "AB11C24",
"energy": -355.7496209,
"energy_per_atom": -9.88193391388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.2616209,
"band_gap": 1.9568000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.855000Z",
"spacegroup": 1
},
{
"id": "mp-775644",
"created_at": "2022-09-04T14:48:04.793962Z",
"structure_string": "V12 Cu4 O32\n1.0\n8.273762 0.000000 0.000000\n0.000000 8.273762 0.000000\n0.000000 0.000000 8.273762\nV Cu O\n12 4 32\ndirect\n0.109987 0.624427 0.132504 V\n0.124427 0.367496 0.890013 V\n0.132504 0.109987 0.624427 V\n0.367496 0.890013 0.124427 V\n0.375573 0.632504 0.390013 V\n0.390013 0.375573 0.632504 V\n0.609987 0.875573 0.867496 V\n0.624427 0.132504 0.109987 V\n0.632504 0.390013 0.375573 V\n0.867496 0.609987 0.875573 V\n0.875573 0.867496 0.609987 V\n0.890013 0.124427 0.367496 V\n0.001800 0.498200 0.501800 Cu\n0.498200 0.501800 0.001800 Cu\n0.501800 0.001800 0.498200 Cu\n0.998200 0.998200 0.998200 Cu\n0.100764 0.131821 0.392797 O\n0.107203 0.899236 0.631821 O\n0.109144 0.609144 0.890856 O\n0.131821 0.392797 0.100764 O\n0.115999 0.147918 0.856913 O\n0.138308 0.361692 0.638308 O\n0.143087 0.615999 0.352082 O\n0.147918 0.856913 0.115999 O\n0.352082 0.143087 0.615999 O\n0.356913 0.384001 0.852082 O\n0.361692 0.638308 0.138308 O\n0.384001 0.852082 0.356913 O\n0.368179 0.607203 0.600764 O\n0.390856 0.390856 0.390856 O\n0.392797 0.100764 0.131821 O\n0.399236 0.868179 0.892797 O\n0.600764 0.368179 0.607203 O\n0.607203 0.600764 0.368179 O\n0.609144 0.890856 0.109144 O\n0.631821 0.107203 0.899236 O\n0.615999 0.352082 0.143087 O\n0.638308 0.138308 0.361692 O\n0.643087 0.884001 0.647918 O\n0.647918 0.643087 0.884001 O\n0.852082 0.356913 0.384001 O\n0.856913 0.115999 0.147918 O\n0.861692 0.861692 0.861692 O\n0.884001 0.647918 0.643087 O\n0.868179 0.892797 0.399236 O\n0.890856 0.109144 0.609144 O\n0.892797 0.399236 0.868179 O\n0.899236 0.631821 0.107203 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.038498301508747,
"density_atomic": 0.08474852834336707,
"volume": 566.3815164497398,
"volume_molar": 7.105894199838726,
"formula_full": "V12 Cu4 O32",
"formula_reduced": "V3CuO8",
"formula_anonymous": "AB3C8",
"energy": -381.62115876,
"energy_per_atom": -7.950440807500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.23715876,
"band_gap": 0.6313,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.518000Z",
"spacegroup": 198
},
{
"id": "mp-1199293",
"created_at": "2022-09-04T14:39:21.482268Z",
"structure_string": "U4 Mn2 As4 O40\n1.0\n7.332776 0.000000 0.000000\n2.156796 9.887848 0.000000\n1.864520 2.930026 12.649919\nU Mn As O\n4 2 4 40\ndirect\n0.774881 0.303375 0.602114 U\n0.225119 0.696625 0.397886 U\n0.786415 0.782124 0.081944 U\n0.213585 0.217876 0.918056 U\n0.557624 0.589901 0.741648 Mn\n0.442376 0.410099 0.258352 Mn\n0.746456 0.130845 0.887379 As\n0.253544 0.869155 0.112621 As\n0.754819 0.627198 0.372903 As\n0.245181 0.372802 0.627097 As\n0.777755 0.954595 0.938543 O\n0.222245 0.045405 0.061457 O\n0.831503 0.164540 0.531841 O\n0.168497 0.835460 0.468159 O\n0.843031 0.643402 0.011729 O\n0.156969 0.356598 0.988271 O\n0.908074 0.205739 0.924120 O\n0.091926 0.794261 0.075880 O\n0.523658 0.210125 0.921382 O\n0.476342 0.789875 0.078618 O\n0.524805 0.701959 0.398670 O\n0.475195 0.298041 0.601330 O\n0.916744 0.708077 0.403149 O\n0.083256 0.291923 0.596851 O\n0.778512 0.463487 0.456089 O\n0.221488 0.536513 0.543911 O\n0.781367 0.151989 0.751330 O\n0.218633 0.848011 0.248670 O\n0.710037 0.457954 0.687612 O\n0.289963 0.542046 0.312388 O\n0.727319 0.912991 0.160266 O\n0.272681 0.087009 0.839734 O\n0.798965 0.621370 0.242411 O\n0.201035 0.378630 0.757589 O\n0.665619 0.672418 0.793841 O\n0.334381 0.327582 0.206159 O\n0.449271 0.694394 0.648167 O\n0.550729 0.305606 0.351833 O\n0.954462 0.711071 0.657096 O\n0.045538 0.288929 0.342904 O\n0.035313 0.651506 0.735169 O\n0.964687 0.348494 0.264831 O\n0.412933 0.521962 0.829712 O\n0.587067 0.478038 0.170288 O\n0.145771 0.923618 0.712400 O\n0.854229 0.076382 0.287600 O\n0.172306 0.844016 0.804431 O\n0.827694 0.155984 0.195569 O\n0.724328 0.012619 0.337556 O\n0.275672 0.987381 0.662444 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"U",
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-U",
"density": 3.623933249714697,
"density_atomic": 0.054514503317733484,
"volume": 917.1871145661722,
"volume_molar": 11.046859814351471,
"formula_full": "U4 Mn2 As4 O40",
"formula_reduced": "U2Mn(AsO10)2",
"formula_anonymous": "AB2C2D20",
"energy": -342.56802554,
"energy_per_atom": -6.8513605108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.23202554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9966527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.182000Z",
"spacegroup": 2
},
{
"id": "mp-1202304",
"created_at": "2022-09-04T14:40:31.077933Z",
"structure_string": "Gd8 B24 Os4\n1.0\n3.786343 0.000000 0.000000\n0.000000 9.146316 0.000000\n0.000000 0.000000 11.565751\nGd B Os\n8 24 4\ndirect\n0.000000 0.322946 0.413665 Gd\n0.000000 0.677054 0.586335 Gd\n0.000000 0.822946 0.086335 Gd\n0.000000 0.177054 0.913665 Gd\n0.000000 0.945383 0.373084 Gd\n0.000000 0.054617 0.626916 Gd\n0.000000 0.445383 0.126916 Gd\n0.000000 0.554617 0.873084 Gd\n0.500000 0.555009 0.433063 B\n0.500000 0.444991 0.566937 B\n0.500000 0.055009 0.066937 B\n0.500000 0.944991 0.933063 B\n0.500000 0.748290 0.420332 B\n0.500000 0.251710 0.579668 B\n0.500000 0.248290 0.079668 B\n0.500000 0.751710 0.920332 B\n0.500000 0.791603 0.267414 B\n0.500000 0.208397 0.732586 B\n0.500000 0.291603 0.232586 B\n0.500000 0.708397 0.767414 B\n0.500000 0.633823 0.186837 B\n0.500000 0.366177 0.813163 B\n0.500000 0.133823 0.313163 B\n0.500000 0.866177 0.686837 B\n0.500000 0.986136 0.211919 B\n0.500000 0.013864 0.788081 B\n0.500000 0.486136 0.288081 B\n0.500000 0.513864 0.711919 B\n0.500000 0.612145 0.031502 B\n0.500000 0.387855 0.968498 B\n0.500000 0.112145 0.468498 B\n0.500000 0.887855 0.531502 B\n0.000000 0.639110 0.322196 Os\n0.000000 0.360890 0.677804 Os\n0.000000 0.139110 0.177804 Os\n0.000000 0.860890 0.822196 Os\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"B",
"Os"
],
"chemical_system": "B-Gd-Os",
"density": 9.445740843545968,
"density_atomic": 0.08987988480567882,
"volume": 400.53455873727864,
"volume_molar": 6.700209699889944,
"formula_full": "Gd8 B24 Os4",
"formula_reduced": "Gd2B6Os",
"formula_anonymous": "AB2C6",
"energy": -339.22893697,
"energy_per_atom": -9.423026026944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.22893697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0011711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.417000Z",
"spacegroup": 55
},
{
"id": "mp-530303",
"created_at": "2022-09-04T14:47:54.903763Z",
"structure_string": "Mg8 Ga16 O32\n1.0\n2.989172 5.127635 0.000000\n-2.989172 5.127635 0.000000\n0.000000 3.373906 19.360927\nMg Ga O\n8 16 32\ndirect\n0.005742 0.005742 0.998780 Mg\n0.254911 0.254911 0.252327 Mg\n0.783327 0.783327 0.156553 Mg\n0.031657 0.031657 0.407577 Mg\n0.281280 0.281280 0.656373 Mg\n0.155776 0.155776 0.531795 Mg\n0.532786 0.532786 0.905298 Mg\n0.405982 0.405982 0.781382 Mg\n0.305821 0.305821 0.061575 Ga\n0.555560 0.555560 0.311615 Ga\n0.507173 0.507173 0.499705 Ga\n0.657229 0.657229 0.027978 Ga\n0.785067 0.271995 0.156664 Ga\n0.271995 0.785067 0.156664 Ga\n0.758020 0.758020 0.746327 Ga\n0.906694 0.906694 0.278423 Ga\n0.804652 0.804652 0.565329 Ga\n0.032599 0.526325 0.408022 Ga\n0.526325 0.032599 0.408022 Ga\n0.054942 0.054942 0.814722 Ga\n0.281441 0.780916 0.656517 Ga\n0.780916 0.281441 0.656517 Ga\n0.533665 0.027002 0.905352 Ga\n0.027002 0.533665 0.905352 Ga\n0.946400 0.473889 0.094545 O\n0.591377 0.591377 0.213246 O\n0.473889 0.946400 0.094545 O\n0.475200 0.475200 0.094883 O\n0.195908 0.724372 0.344611 O\n0.084473 0.084473 0.216747 O\n0.840217 0.840217 0.464392 O\n0.724372 0.195908 0.344611 O\n0.087807 0.623465 0.217545 O\n0.972487 0.972487 0.100657 O\n0.725446 0.725446 0.344723 O\n0.623465 0.087807 0.217545 O\n0.341920 0.341920 0.466930 O\n0.450235 0.968839 0.596813 O\n0.091105 0.091105 0.715072 O\n0.968839 0.450235 0.596813 O\n0.344153 0.858427 0.466842 O\n0.221741 0.221741 0.355003 O\n0.972435 0.972435 0.596921 O\n0.858427 0.344153 0.466842 O\n0.589570 0.589570 0.715328 O\n0.701018 0.217879 0.847041 O\n0.342011 0.342011 0.963986 O\n0.593566 0.113219 0.715476 O\n0.217879 0.701018 0.847041 O\n0.471356 0.471356 0.598471 O\n0.221770 0.221770 0.847453 O\n0.113219 0.593566 0.715476 O\n0.832418 0.832418 0.965053 O\n0.836909 0.378084 0.966004 O\n0.721739 0.721739 0.844511 O\n0.378084 0.836909 0.966004 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O",
"density": 5.097657449446355,
"density_atomic": 0.09435477321136625,
"volume": 593.5046854975014,
"volume_molar": 6.382444210331223,
"formula_full": "Mg8 Ga16 O32",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -361.2099744,
"energy_per_atom": -6.450178114285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.2259744,
"band_gap": 2.2577,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.491000Z",
"spacegroup": 8
},
{
"id": "mp-1179733",
"created_at": "2022-09-04T14:42:46.747780Z",
"structure_string": "Rb12 P12 O36\n1.0\n18.857954 0.000000 0.000000\n0.000000 7.534718 0.000000\n0.000000 0.896289 9.103051\nRb P O\n12 12 36\ndirect\n0.965505 0.822335 0.373838 Rb\n0.465505 0.177665 0.126162 Rb\n0.034495 0.177665 0.626162 Rb\n0.534495 0.822335 0.873838 Rb\n0.873171 0.001401 0.928160 Rb\n0.373171 0.998599 0.571840 Rb\n0.126829 0.998599 0.071840 Rb\n0.626829 0.001401 0.428160 Rb\n0.177771 0.621639 0.485969 Rb\n0.677771 0.378361 0.014031 Rb\n0.822229 0.378361 0.514031 Rb\n0.322229 0.621639 0.985969 Rb\n0.084769 0.476825 0.166893 P\n0.584769 0.523175 0.333107 P\n0.915231 0.523175 0.833107 P\n0.415231 0.476825 0.666893 P\n0.110366 0.511062 0.919131 P\n0.610366 0.488938 0.580869 P\n0.889634 0.488938 0.080869 P\n0.389634 0.511062 0.419131 P\n0.021860 0.679037 0.795596 P\n0.521860 0.320963 0.704404 P\n0.978140 0.320963 0.204404 P\n0.478140 0.679037 0.295596 P\n0.139128 0.345388 0.230011 O\n0.639128 0.654612 0.269989 O\n0.860872 0.654612 0.769989 O\n0.360872 0.345388 0.730011 O\n0.077846 0.658977 0.220078 O\n0.577846 0.341023 0.279922 O\n0.922154 0.341023 0.779922 O\n0.422154 0.658977 0.720078 O\n0.173310 0.634688 0.906529 O\n0.673310 0.365312 0.593471 O\n0.826690 0.365312 0.093471 O\n0.326690 0.634688 0.406529 O\n0.110452 0.329031 0.865604 O\n0.610452 0.670969 0.634396 O\n0.889548 0.670969 0.134396 O\n0.389548 0.329031 0.365604 O\n0.016264 0.859223 0.852368 O\n0.516264 0.140777 0.647632 O\n0.983736 0.140777 0.147632 O\n0.483736 0.859223 0.352368 O\n0.038698 0.657734 0.637275 O\n0.538698 0.342266 0.862725 O\n0.961302 0.342266 0.362725 O\n0.461302 0.657734 0.137275 O\n0.787953 0.835142 0.348238 O\n0.287953 0.164858 0.151762 O\n0.212047 0.164858 0.651762 O\n0.712047 0.835142 0.848238 O\n0.881219 0.033498 0.571645 O\n0.381219 0.966502 0.928355 O\n0.118781 0.966502 0.428355 O\n0.618781 0.033498 0.071645 O\n0.208329 0.001034 0.636252 O\n0.708329 0.998966 0.863748 O\n0.791671 0.998966 0.363748 O\n0.291671 0.001034 0.136252 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb",
"density": 2.53331172049646,
"density_atomic": 0.0463876850389129,
"volume": 1293.4467402214239,
"volume_molar": 12.98219722529428,
"formula_full": "Rb12 P12 O36",
"formula_reduced": "RbPO3",
"formula_anonymous": "ABC3",
"energy": -345.01912386,
"energy_per_atom": -5.750318730999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.22312386,
"band_gap": 0.0949,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9993545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.547000Z",
"spacegroup": 14
},
{
"id": "mp-27284",
"created_at": "2022-09-04T14:48:29.343617Z",
"structure_string": "V12 Zn4 O32\n1.0\n-4.308740 4.991417 7.265396\n4.308740 -4.991417 7.265396\n4.308740 4.991417 -7.265396\nV Zn O\n12 4 32\ndirect\n0.740187 0.776337 0.920149 V\n0.259813 0.179961 0.036150 V\n0.856188 0.276337 0.536150 V\n0.143812 0.679961 0.420149 V\n0.489989 0.940471 0.128028 V\n0.510011 0.638039 0.450482 V\n0.812443 0.440471 0.950482 V\n0.187557 0.138039 0.628028 V\n0.810956 0.462382 0.317148 V\n0.189044 0.506192 0.651425 V\n0.145233 0.962382 0.151425 V\n0.854767 0.006192 0.817148 V\n0.483467 0.328142 0.502213 Zn\n0.516533 0.018746 0.844675 Zn\n0.825929 0.828142 0.344675 Zn\n0.174071 0.518746 0.002213 Zn\n0.357048 0.055596 0.248561 O\n0.642952 0.891513 0.698548 O\n0.807035 0.555596 0.198548 O\n0.192965 0.391513 0.748561 O\n0.647646 0.200063 0.381540 O\n0.352354 0.733894 0.552418 O\n0.818523 0.700063 0.052418 O\n0.181477 0.233894 0.881540 O\n0.600287 0.847077 0.225671 O\n0.399713 0.625383 0.246790 O\n0.621406 0.347077 0.746790 O\n0.378594 0.125383 0.725671 O\n0.701529 0.248769 0.110786 O\n0.298471 0.409257 0.547240 O\n0.137983 0.748769 0.047240 O\n0.862017 0.909257 0.610786 O\n0.848814 0.220895 0.917815 O\n0.151186 0.069002 0.372081 O\n0.303079 0.720895 0.872081 O\n0.696921 0.569002 0.417815 O\n0.072896 0.542188 0.162233 O\n0.927104 0.089338 0.469293 O\n0.379955 0.042188 0.969293 O\n0.620045 0.589338 0.662233 O\n0.061740 0.568246 0.471027 O\n0.938260 0.409288 0.506506 O\n0.097218 0.068246 0.006506 O\n0.902782 0.909288 0.971027 O\n0.090799 0.877973 0.493843 O\n0.909201 0.403044 0.787174 O\n0.384131 0.377973 0.287174 O\n0.615869 0.903044 0.993843 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 3.6794146208431386,
"density_atomic": 0.07679762920443067,
"volume": 625.0192941793409,
"volume_molar": 7.841571181799668,
"formula_full": "V12 Zn4 O32",
"formula_reduced": "V3ZnO8",
"formula_anonymous": "AB3C8",
"energy": -381.60694394,
"energy_per_atom": -7.9501446654166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.22294394,
"band_gap": 1.6574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0031761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.478000Z",
"spacegroup": 45
},
{
"id": "mp-1198706",
"created_at": "2022-09-04T14:47:02.169930Z",
"structure_string": "Cs4 Nd4 Se8 O48\n1.0\n18.270401 0.000000 0.000000\n0.000000 6.605619 0.000000\n0.000000 0.013491 10.152604\nCs Nd Se O\n4 4 8 48\ndirect\n0.183318 0.836789 0.840060 Cs\n0.683318 0.163211 0.659940 Cs\n0.816682 0.163211 0.159940 Cs\n0.316682 0.836789 0.340060 Cs\n0.372563 0.375315 0.713189 Nd\n0.872563 0.624685 0.786811 Nd\n0.627437 0.624685 0.286811 Nd\n0.127437 0.375315 0.213189 Nd\n0.441372 0.826505 0.699451 Se\n0.941372 0.173495 0.800549 Se\n0.558628 0.173495 0.300549 Se\n0.058628 0.826505 0.199451 Se\n0.209712 0.395469 0.576515 Se\n0.709712 0.604531 0.923485 Se\n0.790288 0.604531 0.423485 Se\n0.290288 0.395469 0.076515 Se\n0.375191 0.006776 0.702447 O\n0.875191 0.993224 0.797553 O\n0.624809 0.993224 0.297553 O\n0.124809 0.006776 0.202447 O\n0.424232 0.676253 0.829184 O\n0.924232 0.323747 0.670816 O\n0.575768 0.323747 0.170816 O\n0.075768 0.676253 0.329184 O\n0.522662 0.945160 0.699819 O\n0.022662 0.054840 0.800181 O\n0.477338 0.054840 0.300181 O\n0.977338 0.945160 0.199819 O\n0.429906 0.666279 0.572834 O\n0.929906 0.333721 0.927166 O\n0.570094 0.333721 0.427166 O\n0.070094 0.666279 0.072834 O\n0.256093 0.183866 0.628067 O\n0.756093 0.816134 0.871933 O\n0.743907 0.816134 0.371933 O\n0.243907 0.183866 0.128067 O\n0.194309 0.375972 0.414077 O\n0.694309 0.624028 0.085923 O\n0.805691 0.624028 0.585923 O\n0.305691 0.375972 0.914077 O\n0.274122 0.576221 0.604917 O\n0.774122 0.423779 0.895083 O\n0.725878 0.423779 0.395083 O\n0.225878 0.576221 0.104917 O\n0.136142 0.429989 0.665816 O\n0.636142 0.570011 0.834184 O\n0.863858 0.570011 0.334184 O\n0.363858 0.429989 0.165816 O\n0.137853 0.195562 0.008242 O\n0.637853 0.804438 0.491758 O\n0.862147 0.804438 0.991758 O\n0.362147 0.195562 0.508242 O\n0.473356 0.272862 0.929246 O\n0.973356 0.727138 0.570754 O\n0.526644 0.727138 0.070754 O\n0.026644 0.272862 0.429246 O\n0.005695 0.729561 0.832068 O\n0.505695 0.270439 0.667932 O\n0.994305 0.270439 0.167932 O\n0.494305 0.729561 0.332068 O\n0.039104 0.768989 0.578595 O\n0.539104 0.231011 0.921405 O\n0.960896 0.231011 0.421405 O\n0.460896 0.768989 0.078595 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Nd",
"Se",
"O"
],
"chemical_system": "Cs-Nd-O-Se",
"density": 3.39922032030349,
"density_atomic": 0.05223251370353772,
"volume": 1225.2904457796612,
"volume_molar": 11.529486775575418,
"formula_full": "Cs4 Nd4 Se8 O48",
"formula_reduced": "CsNd(SeO6)2",
"formula_anonymous": "ABC2D12",
"energy": -346.91609551,
"energy_per_atom": -5.42056399234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.18809551,
"band_gap": 0.8157000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0015884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.077000Z",
"spacegroup": 14
},
{
"id": "mp-1227590",
"created_at": "2022-09-04T14:43:52.681401Z",
"structure_string": "Ca8 Al12 O24 F4\n1.0\n7.098469 0.000000 0.000000\n-2.313307 10.066134 0.000000\n-2.366726 -5.026181 8.750868\nCa Al O F\n8 12 24 4\ndirect\n0.718644 0.003378 0.998794 Ca\n0.281356 0.996622 0.001206 Ca\n0.739595 0.402167 0.030067 Ca\n0.334536 0.631211 0.595707 Ca\n0.692623 0.969755 0.351120 Ca\n0.260405 0.597833 0.969933 Ca\n0.665464 0.368789 0.404293 Ca\n0.307377 0.030245 0.648880 Ca\n0.837261 0.681035 0.727164 Al\n0.156367 0.047557 0.320722 Al\n0.108632 0.270619 0.953194 Al\n0.162739 0.318965 0.272836 Al\n0.843633 0.952443 0.679278 Al\n0.891368 0.729381 0.046806 Al\n0.492345 0.543430 0.238193 Al\n0.944955 0.691460 0.453380 Al\n0.255137 0.762847 0.306679 Al\n0.507655 0.456570 0.761807 Al\n0.055045 0.308540 0.546620 Al\n0.744863 0.237153 0.693321 Al\n0.907072 0.916680 0.171535 O\n0.992938 0.256440 0.086077 O\n0.739047 0.831031 0.746388 O\n0.092928 0.083320 0.828465 O\n0.007062 0.743560 0.913923 O\n0.260953 0.168969 0.253612 O\n0.465542 0.716129 0.260445 O\n0.746376 0.537572 0.281597 O\n0.202305 0.740425 0.455311 O\n0.534458 0.283871 0.739555 O\n0.253624 0.462428 0.718403 O\n0.797695 0.259575 0.544689 O\n0.610269 0.517239 0.648915 O\n0.095122 0.133952 0.484863 O\n0.960559 0.350009 0.867138 O\n0.389731 0.482761 0.351085 O\n0.904878 0.866048 0.515137 O\n0.039441 0.649991 0.132862 O\n0.362019 0.407318 0.042168 O\n0.949558 0.628487 0.587810 O\n0.326858 0.958806 0.363109 O\n0.637981 0.592682 0.957832 O\n0.050442 0.371513 0.412190 O\n0.673142 0.041194 0.636891 O\n0.364219 0.866811 0.791322 F\n0.453817 0.846731 0.048770 F\n0.635781 0.133189 0.208678 F\n0.546183 0.153269 0.951230 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O",
"density": 2.932849376218852,
"density_atomic": 0.07676490327094523,
"volume": 625.2857484960517,
"volume_molar": 7.844914151385796,
"formula_full": "Ca8 Al12 O24 F4",
"formula_reduced": "Ca2Al3O6F",
"formula_anonymous": "AB2C3D6",
"energy": -357.52235042,
"energy_per_atom": -7.448382300416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.18635042,
"band_gap": 4.5248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.713000Z",
"spacegroup": 2
},
{
"id": "mp-698305",
"created_at": "2022-09-04T14:46:21.257118Z",
"structure_string": "K6 V2 H12 C8 O26\n1.0\n7.893247 0.000000 0.000000\n-2.739852 7.450572 0.000000\n-0.898997 -0.573227 11.664040\nK V H C O\n6 2 12 8 26\ndirect\n0.431226 0.725241 0.519959 K\n0.568774 0.274759 0.480041 K\n0.842274 0.731146 0.770877 K\n0.157726 0.268854 0.229123 K\n0.411838 0.967765 0.826733 K\n0.588162 0.032235 0.173267 K\n0.844344 0.185997 0.706525 V\n0.155656 0.814003 0.293475 V\n0.095385 0.666676 0.606731 H\n0.904615 0.333324 0.393269 H\n0.125723 0.571120 0.717478 H\n0.874277 0.428880 0.282522 H\n0.378377 0.499472 0.788025 H\n0.621623 0.500528 0.211975 H\n0.522276 0.426122 0.742445 H\n0.477724 0.573878 0.257555 H\n0.593918 0.716697 0.986281 H\n0.406082 0.283303 0.013719 H\n0.390859 0.633674 0.008824 H\n0.609141 0.366326 0.991176 H\n0.916049 0.169608 0.952527 C\n0.083951 0.830392 0.047473 C\n0.087203 0.328290 0.924664 C\n0.912797 0.671710 0.075336 C\n0.129427 0.266887 0.550851 C\n0.870573 0.733113 0.449149 C\n0.173343 0.130716 0.630356 C\n0.826657 0.869284 0.369644 C\n0.681169 0.003926 0.647245 O\n0.318831 0.996074 0.352755 O\n0.748037 0.343823 0.715293 O\n0.251963 0.656177 0.284707 O\n0.808208 0.087122 0.863462 O\n0.191792 0.912878 0.136538 O\n0.087312 0.369127 0.819522 O\n0.912688 0.630873 0.180478 O\n0.889287 0.128224 0.052912 O\n0.110713 0.871776 0.947088 O\n0.209732 0.401254 0.003823 O\n0.790268 0.598746 0.996177 O\n0.980202 0.295321 0.570094 O\n0.019798 0.704679 0.429906 O\n0.050412 0.061708 0.698870 O\n0.949588 0.938292 0.301130 O\n0.229014 0.340949 0.475796 O\n0.770986 0.659051 0.524204 O\n0.316654 0.099473 0.623907 O\n0.683346 0.900527 0.376093 O\n0.161828 0.688469 0.682897 O\n0.838172 0.311531 0.317103 O\n0.474912 0.525025 0.736204 O\n0.525088 0.474975 0.263796 O\n0.488984 0.749763 0.002181 O\n0.511016 0.250237 0.997819 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-V",
"density": 2.0834128863957853,
"density_atomic": 0.0787226038197257,
"volume": 685.952920506284,
"volume_molar": 7.649824151892469,
"formula_full": "K6 V2 H12 C8 O26",
"formula_reduced": "K3VH6C4O13",
"formula_anonymous": "AB3C4D6E13",
"energy": -360.4476935,
"energy_per_atom": -6.674957287037038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.1856935,
"band_gap": 2.6857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.551000Z",
"spacegroup": 2
},
{
"id": "mp-754795",
"created_at": "2022-09-04T14:41:08.059895Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.743882 0.017630 -0.000007\n-0.017644 -4.743779 9.282750\n-0.035258 -9.487625 -0.000034\nTa Cr N O\n8 4 4 20\ndirect\n0.999994 0.343486 0.328265 Ta\n0.999997 0.343484 0.828260 Ta\n0.000007 0.656511 0.171742 Ta\n0.000008 0.656513 0.671734 Ta\n0.499996 0.168042 0.165976 Ta\n0.499998 0.168040 0.665979 Ta\n0.500003 0.831956 0.834024 Ta\n0.500006 0.831963 0.334022 Ta\n0.499962 0.500014 0.999983 Cr\n0.000004 0.999988 0.500017 Cr\n0.999972 0.999977 0.000009 Cr\n0.500020 0.500039 0.499985 Cr\n0.195865 0.500002 0.847926 N\n0.195858 0.500002 0.347930 N\n0.804136 0.500000 0.152072 N\n0.804143 0.499997 0.652070 N\n0.306359 0.999996 0.346823 O\n0.306359 0.000000 0.846821 O\n0.693644 0.999997 0.153180 O\n0.693643 0.000002 0.653179 O\n0.199300 0.835750 0.681769 O\n0.199294 0.835745 0.181766 O\n0.199297 0.164245 0.017523 O\n0.199288 0.164249 0.517517 O\n0.800702 0.164248 0.318233 O\n0.800710 0.164251 0.818236 O\n0.800705 0.835752 0.982478 O\n0.800713 0.835751 0.482482 O\n0.304443 0.326386 0.184583 O\n0.304450 0.326379 0.684585 O\n0.304443 0.673612 0.010965 O\n0.304447 0.673621 0.510960 O\n0.695562 0.326388 0.989033 O\n0.695556 0.326379 0.489041 O\n0.695559 0.673613 0.815417 O\n0.695556 0.673621 0.315414 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.074593443573038,
"density_atomic": 0.08616673963914304,
"volume": 417.79461716625343,
"volume_molar": 6.98893887040414,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.3492776,
"energy_per_atom": -10.06525771111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.1692776,
"band_gap": 1.0376000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.015000Z",
"spacegroup": 65
},
{
"id": "mp-561230",
"created_at": "2022-09-04T14:43:22.534908Z",
"structure_string": "K8 Bi4 P4 W4 O32\n1.0\n-3.577078 6.304120 10.030927\n3.577078 -6.304120 10.030927\n3.577078 6.304120 -10.030927\nK Bi P W O\n8 4 4 4 32\ndirect\n0.765792 0.812135 0.889744 K\n0.265792 0.376048 0.953657 K\n0.577609 0.123952 0.389744 K\n0.734208 0.623952 0.046343 K\n0.077609 0.687865 0.453657 K\n0.922391 0.312135 0.546343 K\n0.422391 0.876048 0.610256 K\n0.234208 0.187865 0.110256 K\n0.330326 0.250000 0.580326 Bi\n0.669674 0.750000 0.419674 Bi\n0.169674 0.750000 0.919674 Bi\n0.830326 0.250000 0.080326 Bi\n0.926874 0.750000 0.676874 P\n0.426874 0.750000 0.176874 P\n0.073126 0.250000 0.323126 P\n0.573126 0.250000 0.823126 P\n0.418196 0.668196 0.750000 W\n0.581804 0.331804 0.250000 W\n0.918196 0.168196 0.750000 W\n0.081804 0.831804 0.250000 W\n0.938535 0.662283 0.723726 O\n0.438557 0.214809 0.776274 O\n0.918187 0.843673 0.199924 O\n0.356251 0.656327 0.574514 O\n0.561443 0.785191 0.223726 O\n0.360135 0.929057 0.267207 O\n0.081813 0.156327 0.800076 O\n0.832828 0.912748 0.511479 O\n0.332828 0.821348 0.920079 O\n0.856251 0.281737 0.699924 O\n0.639865 0.070943 0.732793 O\n0.438535 0.714809 0.276252 O\n0.098731 0.678652 0.011479 O\n0.667172 0.178652 0.079921 O\n0.581813 0.781737 0.925486 O\n0.061465 0.337717 0.276274 O\n0.901269 0.321348 0.988521 O\n0.598731 0.587252 0.420079 O\n0.338149 0.570943 0.931077 O\n0.860135 0.592928 0.431077 O\n0.643749 0.343673 0.425486 O\n0.938557 0.162283 0.223748 O\n0.401269 0.412748 0.579921 O\n0.167172 0.087252 0.488521 O\n0.561465 0.285191 0.723748 O\n0.143749 0.718263 0.300076 O\n0.661851 0.429057 0.068923 O\n0.838149 0.907072 0.767207 O\n0.418187 0.218263 0.074514 O\n0.139865 0.407072 0.568923 O\n0.061443 0.837717 0.776252 O\n0.161851 0.092928 0.232793 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Bi",
"P",
"W",
"O"
],
"chemical_system": "Bi-K-O-P-W",
"density": 4.624726114855787,
"density_atomic": 0.057471085593260154,
"volume": 904.8028145495521,
"volume_molar": 10.478557517810728,
"formula_full": "K8 Bi4 P4 W4 O32",
"formula_reduced": "K2BiPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -378.89562168,
"energy_per_atom": -7.286454263076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.15962168,
"band_gap": 3.9669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.895000Z",
"spacegroup": 73
}
]
}