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=density_atomic&page=10162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10160",
"results": [
{
"id": "mp-752651",
"created_at": "2022-09-04T14:48:15.976901Z",
"structure_string": "Li4 Ti2 Nb3 Cu3 O16\n1.0\n3.021980 5.355613 0.000000\n-3.021980 5.355613 0.000000\n0.000000 0.667561 9.856882\nLi Ti Nb Cu O\n4 2 3 3 16\ndirect\n0.667084 0.667084 0.912162 Li\n0.005269 0.005269 0.999865 Li\n0.025648 0.025648 0.478612 Li\n0.337456 0.337456 0.394872 Li\n0.636531 0.636531 0.472707 Ti\n0.324505 0.324505 0.008940 Ti\n0.823715 0.823715 0.228590 Nb\n0.659054 0.160261 0.717962 Nb\n0.160261 0.659054 0.717962 Nb\n0.829423 0.338045 0.204216 Cu\n0.338045 0.829423 0.204216 Cu\n0.171374 0.171374 0.706533 Cu\n0.811500 0.336736 0.587304 O\n0.521860 0.521860 0.347196 O\n0.671995 0.671995 0.112581 O\n0.997504 0.997504 0.292063 O\n0.998527 0.998527 0.809609 O\n0.336736 0.811500 0.587304 O\n0.967615 0.542157 0.359480 O\n0.542157 0.967615 0.359480 O\n0.165836 0.165836 0.086755 O\n0.844903 0.844903 0.609548 O\n0.501476 0.041701 0.848671 O\n0.041701 0.501476 0.848671 O\n0.346267 0.346267 0.602883 O\n0.643492 0.147096 0.090118 O\n0.484315 0.484315 0.829443 O\n0.147096 0.643492 0.090118 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.417814157040545,
"density_atomic": 0.08775819968419246,
"volume": 319.0585050828422,
"volume_molar": 6.862197243871612,
"formula_full": "Li4 Ti2 Nb3 Cu3 O16",
"formula_reduced": "Li4Ti2Nb3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.40606878,
"energy_per_atom": -7.693073885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.41406878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1424183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.718000Z",
"spacegroup": 8
},
{
"id": "mp-780759",
"created_at": "2022-09-04T14:45:43.328720Z",
"structure_string": "Na1 V13 O18\n1.0\n6.579940 3.844240 2.470532\n-6.538210 3.782403 2.452346\n-0.032296 -7.582591 2.394985\nNa V O\n1 13 18\ndirect\n0.000099 0.999605 0.999439 Na\n0.081493 0.878364 0.580484 V\n0.426971 0.930308 0.129010 V\n0.345509 0.769734 0.400984 V\n0.226172 0.597821 0.645905 V\n0.120726 0.424685 0.923129 V\n0.605564 0.650776 0.231424 V\n0.492855 0.503551 0.499859 V\n0.402366 0.348652 0.770012 V\n0.882748 0.577976 0.078468 V\n0.763253 0.402506 0.346475 V\n0.640861 0.218563 0.587739 V\n0.583538 0.080333 0.879131 V\n0.924574 0.120733 0.423930 V\n0.289802 0.903905 0.842919 O\n0.150470 0.713923 0.092071 O\n0.047217 0.606255 0.374507 O\n0.625546 0.943886 0.391516 O\n0.520166 0.779858 0.682050 O\n0.385930 0.609170 0.937496 O\n0.326696 0.484247 0.221833 O\n0.213744 0.315996 0.485608 O\n0.114203 0.165775 0.728480 O\n0.906782 0.847395 0.287157 O\n0.782878 0.671337 0.521643 O\n0.667802 0.508899 0.782189 O\n0.615154 0.381571 0.058357 O\n0.479654 0.223635 0.318816 O\n0.380804 0.065232 0.616837 O\n0.933805 0.386090 0.608470 O\n0.840822 0.276965 0.892030 O\n0.721792 0.112252 0.162030 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.43200519891244,
"density_atomic": 0.08775882499927251,
"volume": 364.6356933364282,
"volume_molar": 6.862148348100515,
"formula_full": "Na1 V13 O18",
"formula_reduced": "NaV13O18",
"formula_anonymous": "AB13C18",
"energy": -282.81861522,
"energy_per_atom": -8.838081725625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.35261522,
"band_gap": 0.2211999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.813000Z",
"spacegroup": 1
},
{
"id": "mp-1340971",
"created_at": "2022-09-04T14:40:15.955288Z",
"structure_string": "Zn4 W4 O12\n1.0\n5.330486 0.000000 0.000000\n0.000000 5.384023 0.000000\n0.000000 0.000000 7.940744\nZn W O\n4 4 12\ndirect\n0.518438 0.019114 0.250000 Zn\n0.018438 0.480886 0.750000 Zn\n0.981562 0.519114 0.250000 Zn\n0.481562 0.980886 0.750000 Zn\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.385439 0.604665 0.750000 O\n0.885439 0.895335 0.250000 O\n0.114561 0.104665 0.750000 O\n0.614561 0.395335 0.250000 O\n0.162734 0.323384 0.431376 O\n0.662734 0.176616 0.568624 O\n0.337266 0.823384 0.068624 O\n0.837266 0.676616 0.931376 O\n0.162734 0.323384 0.068624 O\n0.662734 0.176616 0.931376 O\n0.837266 0.676616 0.568624 O\n0.337266 0.823384 0.431376 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.663471528886411,
"density_atomic": 0.08775969131960895,
"volume": 227.89505864557682,
"volume_molar": 6.862080608360593,
"formula_full": "Zn4 W4 O12",
"formula_reduced": "ZnWO3",
"formula_anonymous": "ABC3",
"energy": -153.23511859,
"energy_per_atom": -7.661755929500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.23911859,
"band_gap": 1.8923,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.346000Z",
"spacegroup": 62
},
{
"id": "mp-1177659",
"created_at": "2022-09-04T14:47:01.252804Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.289129 0.000000 0.000000\n-0.029294 -9.054196 0.000000\n2.562553 4.459537 10.231487\nLi Fe B O\n3 8 8 24\ndirect\n0.394812 0.052651 0.111027 Li\n0.319445 0.673134 0.338900 Li\n0.580122 0.920438 0.849405 Li\n0.596231 0.595457 0.869348 Fe\n0.901469 0.894947 0.118903 Fe\n0.149872 0.477897 0.622446 Fe\n0.340865 0.021496 0.368467 Fe\n0.661531 0.981993 0.621174 Fe\n0.848428 0.523331 0.375222 Fe\n0.089302 0.101255 0.870766 Fe\n0.410219 0.392046 0.122683 Fe\n0.341992 0.353669 0.366973 B\n0.108237 0.767317 0.872047 B\n0.863624 0.856055 0.373463 B\n0.591031 0.266556 0.870466 B\n0.149861 0.140634 0.618477 B\n0.412194 0.730551 0.125307 B\n0.653979 0.647545 0.632171 B\n0.887505 0.225105 0.118251 B\n0.864863 0.771690 0.902135 O\n0.529565 0.547974 0.673652 O\n0.750810 0.085093 0.096691 O\n0.424516 0.202219 0.337545 O\n0.152919 0.405475 0.435293 O\n0.211070 0.619547 0.824546 O\n0.696503 0.394570 0.859407 O\n0.964083 0.962174 0.329850 O\n0.305026 0.879424 0.170063 O\n0.363703 0.087308 0.562574 O\n0.063494 0.283968 0.630989 O\n0.602840 0.716982 0.057741 O\n0.390052 0.277577 0.932719 O\n0.626129 0.887948 0.415426 O\n0.684238 0.113509 0.818021 O\n0.031905 0.038958 0.660581 O\n0.332158 0.608804 0.154553 O\n0.784969 0.371881 0.167287 O\n0.862163 0.595447 0.578437 O\n0.569698 0.796541 0.647622 O\n0.986355 0.726246 0.375699 O\n0.244336 0.908318 0.893894 O\n0.442975 0.459401 0.322449 O\n0.129617 0.220542 0.085926 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.179108374218337,
"density_atomic": 0.08775980463018,
"volume": 489.9737434603699,
"volume_molar": 6.862071748424366,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.64037902,
"energy_per_atom": -7.968380907441861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.10437902,
"band_gap": 1.8066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9736709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.333000Z",
"spacegroup": 1
},
{
"id": "mp-32525",
"created_at": "2022-09-04T14:40:36.829312Z",
"structure_string": "Li8 V4 P8 O32\n1.0\n12.624419 0.000000 0.000000\n0.000000 6.273474 0.000000\n0.000000 1.038355 7.481426\nLi V P O\n8 4 8 32\ndirect\n0.884912 0.543294 0.555360 Li\n0.727676 0.196032 0.907440 Li\n0.615088 0.043294 0.555360 Li\n0.115088 0.456706 0.444640 Li\n0.772324 0.696032 0.907440 Li\n0.272324 0.803968 0.092560 Li\n0.227676 0.303968 0.092560 Li\n0.384912 0.956706 0.444640 Li\n0.420145 0.251714 0.774185 V\n0.579855 0.748286 0.225815 V\n0.079855 0.751714 0.774185 V\n0.920145 0.248286 0.225815 V\n0.357695 0.461991 0.360760 P\n0.474590 0.740118 0.828057 P\n0.142305 0.961991 0.360760 P\n0.857695 0.038009 0.639240 P\n0.025410 0.240118 0.828057 P\n0.974590 0.759882 0.171943 P\n0.642305 0.538009 0.639240 P\n0.525410 0.259882 0.171943 P\n0.246933 0.511429 0.285952 O\n0.961983 0.545551 0.300083 O\n0.406388 0.337826 0.201243 O\n0.465709 0.771273 0.024360 O\n0.317686 0.169252 0.903024 O\n0.573954 0.340010 0.626546 O\n0.900566 0.931417 0.225768 O\n0.593612 0.662174 0.798757 O\n0.746933 0.988571 0.714048 O\n0.817686 0.330748 0.096976 O\n0.926046 0.840010 0.626546 O\n0.599434 0.431417 0.225768 O\n0.538017 0.045551 0.300083 O\n0.461983 0.954449 0.699917 O\n0.038017 0.454449 0.699917 O\n0.753067 0.488571 0.714048 O\n0.093612 0.837826 0.201243 O\n0.141601 0.789751 0.526996 O\n0.426046 0.659990 0.373454 O\n0.034291 0.271273 0.024360 O\n0.641601 0.710249 0.473004 O\n0.253067 0.011429 0.285952 O\n0.858399 0.210249 0.473004 O\n0.182314 0.669252 0.903024 O\n0.400566 0.568583 0.774232 O\n0.965709 0.728727 0.975640 O\n0.534291 0.228727 0.975640 O\n0.682314 0.830748 0.096976 O\n0.073954 0.159990 0.373454 O\n0.906388 0.162174 0.798757 O\n0.099434 0.068583 0.774232 O\n0.358399 0.289751 0.526996 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8559266680911164,
"density_atomic": 0.08776057426613133,
"volume": 592.5211911479926,
"volume_molar": 6.862011569953995,
"formula_full": "Li8 V4 P8 O32",
"formula_reduced": "Li2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -390.85001627,
"energy_per_atom": -7.51634646673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.06601627,
"band_gap": 2.382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.473000Z",
"spacegroup": 14
},
{
"id": "mp-1225111",
"created_at": "2022-09-04T14:40:32.434898Z",
"structure_string": "Fe4 Cu8 Sb4 O24\n1.0\n-4.831677 4.853811 4.858579\n4.831677 -4.853811 4.858579\n4.831677 4.853811 -4.858579\nFe Cu Sb O\n4 8 4 24\ndirect\n0.460887 0.250000 0.710887 Fe\n0.039113 0.750000 0.789113 Fe\n0.539113 0.750000 0.289113 Fe\n0.960887 0.250000 0.210887 Fe\n0.721268 0.471268 0.250000 Cu\n0.778732 0.028732 0.750000 Cu\n0.250000 0.722581 0.472581 Cu\n0.750000 0.777419 0.027419 Cu\n0.278732 0.528732 0.750000 Cu\n0.221268 0.971268 0.250000 Cu\n0.750000 0.277419 0.527419 Cu\n0.250000 0.222581 0.972581 Cu\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.036903 0.265613 0.987315 O\n0.721701 0.234387 0.271290 O\n0.778299 0.049589 0.512685 O\n0.463097 0.450411 0.228710 O\n0.971255 0.044473 0.272610 O\n0.271863 0.698644 0.227390 O\n0.528745 0.801356 0.073218 O\n0.228137 0.455527 0.426782 O\n0.276755 0.979664 0.048157 O\n0.223245 0.271402 0.702909 O\n0.068493 0.520336 0.797091 O\n0.431507 0.228598 0.451843 O\n0.963097 0.734387 0.012685 O\n0.278299 0.765613 0.728710 O\n0.221701 0.950411 0.487315 O\n0.536903 0.549589 0.771290 O\n0.028745 0.955527 0.727390 O\n0.728137 0.301356 0.772610 O\n0.471255 0.198644 0.926782 O\n0.771863 0.544473 0.573218 O\n0.723245 0.020336 0.951843 O\n0.776755 0.728598 0.297091 O\n0.931507 0.479664 0.202909 O\n0.568493 0.771402 0.548157 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Fe-O-Sb",
"density": 5.839440833760108,
"density_atomic": 0.08776270004134763,
"volume": 455.77449168217026,
"volume_molar": 6.861845359318697,
"formula_full": "Fe4 Cu8 Sb4 O24",
"formula_reduced": "FeCu2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -258.44545393,
"energy_per_atom": -6.461136348249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.93345393000004,
"band_gap": 0.3570000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.715000Z",
"spacegroup": 73
},
{
"id": "mp-1982622",
"created_at": "2022-09-04T14:41:22.630153Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.122725 -0.163904 0.265623\n2.915753 6.521663 -0.099081\n1.666364 -0.167474 16.230632\nLi Fe P O\n8 4 8 28\ndirect\n0.762224 0.330125 0.007387 Li\n0.759565 0.830421 0.507852 Li\n0.237283 0.169893 0.493068 Li\n0.243196 0.670472 0.991597 Li\n0.658863 0.269999 0.379055 Li\n0.654809 0.775925 0.879941 Li\n0.340630 0.231065 0.121351 Li\n0.344759 0.730161 0.619491 Li\n0.999222 0.483698 0.669411 Fe\n0.006909 0.016369 0.830528 Fe\n0.997010 0.982949 0.168557 Fe\n0.004091 0.517216 0.331447 Fe\n0.585231 0.456165 0.196354 P\n0.581552 0.954567 0.696990 P\n0.415038 0.044034 0.303708 P\n0.416026 0.542219 0.802473 P\n0.642893 0.773017 0.071299 P\n0.637992 0.271509 0.571879 P\n0.359161 0.727168 0.428676 P\n0.360158 0.230169 0.928806 P\n0.263552 0.506624 0.218413 O\n0.259178 0.005257 0.718493 O\n0.736647 0.993524 0.281513 O\n0.739879 0.478460 0.779386 O\n0.742075 0.415278 0.270117 O\n0.735676 0.911983 0.771161 O\n0.257423 0.085278 0.230064 O\n0.257933 0.589316 0.728923 O\n0.719325 0.279608 0.129217 O\n0.716807 0.778201 0.629539 O\n0.281181 0.220397 0.370937 O\n0.292102 0.720458 0.869077 O\n0.098318 0.672651 0.425383 O\n0.105655 0.168238 0.927931 O\n0.904434 0.826777 0.074690 O\n0.898278 0.324861 0.575270 O\n0.668574 0.130126 0.498233 O\n0.675897 0.632227 0.997163 O\n0.330132 0.372075 0.002217 O\n0.325752 0.868885 0.502507 O\n0.622651 0.652713 0.156068 O\n0.616285 0.152056 0.657181 O\n0.377871 0.847263 0.343768 O\n0.360440 0.352773 0.843802 O\n0.641563 0.544587 0.421681 O\n0.648904 0.052024 0.919952 O\n0.361397 0.956278 0.078356 O\n0.355457 0.454937 0.579088 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9592577111761322,
"density_atomic": 0.0877631688361526,
"volume": 546.9264685464182,
"volume_molar": 6.861808706158839,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.34870658,
"energy_per_atom": -7.34059805375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.08870658,
"band_gap": 4.0783,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0002632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.847000Z",
"spacegroup": 1
},
{
"id": "mp-1194487",
"created_at": "2022-09-04T14:40:04.261715Z",
"structure_string": "Yb1 Mn28\n1.0\n-4.355194 4.355194 4.355194\n4.355194 -4.355194 4.355194\n4.355194 4.355194 -4.355194\nYb Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Yb\n0.626016 0.000000 0.000000 Mn\n0.000000 0.626016 0.000000 Mn\n0.000000 0.000000 0.626016 Mn\n0.373984 0.373984 0.373984 Mn\n0.392704 0.678253 0.000000 Mn\n0.714451 0.321747 0.321747 Mn\n0.392704 0.000000 0.678253 Mn\n0.678253 0.392704 0.000000 Mn\n0.000000 0.392704 0.678253 Mn\n0.321747 0.714451 0.321747 Mn\n0.321747 0.321747 0.714451 Mn\n0.000000 0.678253 0.392704 Mn\n0.678253 0.000000 0.392704 Mn\n0.607296 0.607296 0.285549 Mn\n0.285549 0.607296 0.607296 Mn\n0.607296 0.285549 0.607296 Mn\n0.377415 0.198632 0.000000 Mn\n0.178783 0.801368 0.801368 Mn\n0.377415 0.000000 0.198632 Mn\n0.198632 0.377415 0.000000 Mn\n0.000000 0.377415 0.198632 Mn\n0.801368 0.178783 0.801368 Mn\n0.801368 0.801368 0.178783 Mn\n0.000000 0.198632 0.377415 Mn\n0.198632 0.000000 0.377415 Mn\n0.622585 0.622585 0.821217 Mn\n0.821217 0.622585 0.622585 Mn\n0.622585 0.821217 0.622585 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Yb",
"Mn"
],
"chemical_system": "Mn-Yb",
"density": 8.599913355626628,
"density_atomic": 0.08776381452303045,
"volume": 330.4323103730866,
"volume_molar": 6.861758223168053,
"formula_full": "Yb1 Mn28",
"formula_reduced": "YbMn28",
"formula_anonymous": "AB28",
"energy": -257.13444502,
"energy_per_atom": -8.866705000689654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.13444502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9720797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.698000Z",
"spacegroup": 217
},
{
"id": "mp-1210485",
"created_at": "2022-09-04T14:46:30.682745Z",
"structure_string": "Na2 B20 H6 Pb8 O42\n1.0\n6.705399 0.000000 0.000000\n0.000000 11.462283 0.000000\n0.000000 0.000000 11.563275\nNa B H Pb O\n2 20 6 8 42\ndirect\n0.380077 0.000000 0.000000 Na\n0.880077 0.500000 0.500000 Na\n0.130347 0.759762 0.013357 B\n0.130347 0.240238 0.986643 B\n0.630347 0.259762 0.486643 B\n0.630347 0.740238 0.513357 B\n0.354066 0.206729 0.158277 B\n0.354066 0.793271 0.841723 B\n0.854066 0.706729 0.341723 B\n0.854066 0.293271 0.658277 B\n0.004053 0.295115 0.189486 B\n0.004053 0.704885 0.810514 B\n0.504053 0.795115 0.310514 B\n0.504053 0.204885 0.689486 B\n0.462412 0.019479 0.258603 B\n0.462412 0.980521 0.741397 B\n0.962412 0.519479 0.241397 B\n0.962412 0.480521 0.758603 B\n0.180467 0.697690 0.232168 B\n0.180467 0.302310 0.767832 B\n0.680467 0.197690 0.267832 B\n0.680467 0.802310 0.732168 B\n0.087803 0.000000 0.500000 H\n0.587803 0.500000 0.000000 H\n0.169848 0.501209 0.032417 H\n0.169848 0.498791 0.967583 H\n0.669848 0.001209 0.467583 H\n0.669848 0.998791 0.532417 H\n0.450200 0.466419 0.285019 Pb\n0.450200 0.533581 0.714981 Pb\n0.950200 0.966419 0.214981 Pb\n0.950200 0.033581 0.785019 Pb\n0.158568 0.225595 0.457649 Pb\n0.158568 0.774405 0.542351 Pb\n0.658568 0.725595 0.042351 Pb\n0.658568 0.274405 0.957649 Pb\n0.313825 0.206458 0.029330 O\n0.313825 0.793542 0.970670 O\n0.813825 0.706458 0.470670 O\n0.813825 0.293542 0.529330 O\n0.220057 0.289510 0.216391 O\n0.220057 0.710490 0.783609 O\n0.720057 0.789510 0.283609 O\n0.720057 0.210490 0.716391 O\n0.206841 0.423834 0.429677 O\n0.206841 0.576166 0.570323 O\n0.706841 0.923834 0.070323 O\n0.706841 0.076166 0.929677 O\n0.480088 0.226771 0.560451 O\n0.480088 0.773229 0.439549 O\n0.980088 0.726771 0.939549 O\n0.980088 0.273229 0.060451 O\n0.592340 0.263418 0.369786 O\n0.592340 0.736582 0.630214 O\n0.092340 0.763418 0.130214 O\n0.092340 0.236582 0.869786 O\n0.320776 0.084776 0.199280 O\n0.320776 0.915224 0.800720 O\n0.820776 0.584776 0.300720 O\n0.820776 0.415224 0.699280 O\n0.412825 0.092185 0.715994 O\n0.412825 0.907815 0.284006 O\n0.912825 0.592185 0.784006 O\n0.912825 0.407815 0.215994 O\n0.140821 0.570518 0.210678 O\n0.140821 0.429482 0.789322 O\n0.640821 0.070518 0.289322 O\n0.640821 0.929482 0.710678 O\n0.989072 0.000000 0.000000 O\n0.489072 0.500000 0.500000 O\n0.395432 0.705623 0.244501 O\n0.395432 0.294377 0.755499 O\n0.895432 0.205623 0.255499 O\n0.895432 0.794377 0.744501 O\n0.565459 0.239249 0.166904 O\n0.565459 0.760751 0.833096 O\n0.065459 0.739249 0.333096 O\n0.065459 0.260751 0.666904 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Na",
"B",
"H",
"Pb",
"O"
],
"chemical_system": "B-H-Na-O-Pb",
"density": 4.853800005407902,
"density_atomic": 0.08776432081082065,
"volume": 888.7438457836639,
"volume_molar": 6.861718639606355,
"formula_full": "Na2 B20 H6 Pb8 O42",
"formula_reduced": "NaB10H3Pb4O21",
"formula_anonymous": "AB3C4D10E21",
"energy": -560.3001541900001,
"energy_per_atom": -7.183335310128206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.44615419,
"band_gap": 0.0100999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.195000Z",
"spacegroup": 34
},
{
"id": "mp-556063",
"created_at": "2022-09-04T14:47:18.248472Z",
"structure_string": "Pr1 P3 H6 O12\n1.0\n3.437145 -5.953309 0.000000\n3.437145 5.953309 0.000000\n0.000000 0.000000 6.125151\nPr P H O\n1 3 6 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.729482 0.118011 0.500000 P\n0.881989 0.611470 0.500000 P\n0.388530 0.270518 0.500000 P\n0.510598 0.567590 0.125902 H\n0.432410 0.943008 0.125902 H\n0.056992 0.489402 0.874098 H\n0.056992 0.489402 0.125902 H\n0.432410 0.943008 0.874098 H\n0.510598 0.567590 0.874098 H\n0.484772 0.098732 0.500000 O\n0.595579 0.656895 0.000000 O\n0.061316 0.404421 0.000000 O\n0.978419 0.728972 0.288137 O\n0.901268 0.386040 0.500000 O\n0.978419 0.728972 0.711863 O\n0.271028 0.249447 0.288137 O\n0.613960 0.515228 0.500000 O\n0.750553 0.021581 0.288137 O\n0.750553 0.021581 0.711863 O\n0.343105 0.938684 0.000000 O\n0.271028 0.249447 0.711863 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Pr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Pr",
"density": 2.8608720376104317,
"density_atomic": 0.08776464633635447,
"volume": 250.67041136001262,
"volume_molar": 6.861693188986814,
"formula_full": "Pr1 P3 H6 O12",
"formula_reduced": "PrP3(HO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -150.57138875,
"energy_per_atom": -6.844154034090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.32738875,
"band_gap": 5.1934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.657000Z",
"spacegroup": 174
},
{
"id": "mp-754676",
"created_at": "2022-09-04T14:42:49.475141Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.601233 -4.505467 0.000000\n2.601233 4.505467 0.000000\n0.000000 0.000000 4.861054\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.311097 0.000000 0.500000 F\n0.000000 0.311097 0.500000 F\n0.311097 0.311097 0.000000 F\n0.688903 0.688903 0.500000 F\n0.000000 0.688903 0.000000 F\n0.688903 0.000000 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4648735569142985,
"density_atomic": 0.08776482490999614,
"volume": 113.94086423866416,
"volume_molar": 6.861679227612858,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.83962293,
"energy_per_atom": -6.383962293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.73162293,
"band_gap": 3.651,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.209000Z",
"spacegroup": 182
},
{
"id": "mp-722269",
"created_at": "2022-09-04T14:40:13.171793Z",
"structure_string": "Al4 P12 H8 O40\n1.0\n8.624674 0.000000 0.000000\n0.000000 7.332734 0.000000\n0.000000 4.817658 11.530499\nAl P H O\n4 12 8 40\ndirect\n0.571390 0.259919 0.703915 Al\n0.928610 0.259919 0.203915 Al\n0.428610 0.740081 0.296085 Al\n0.071390 0.740081 0.796085 Al\n0.394185 0.860362 0.860579 P\n0.105815 0.860362 0.360579 P\n0.605815 0.139638 0.139421 P\n0.894185 0.139638 0.639421 P\n0.390388 0.643133 0.706910 P\n0.109612 0.643133 0.206910 P\n0.609612 0.356867 0.293090 P\n0.890388 0.356867 0.793090 P\n0.617320 0.711165 0.520115 P\n0.882680 0.711165 0.020115 P\n0.382680 0.288835 0.479885 P\n0.117320 0.288835 0.979885 P\n0.368455 0.740121 0.052773 H\n0.131545 0.740121 0.552773 H\n0.631545 0.259879 0.947227 H\n0.868455 0.259879 0.447227 H\n0.827725 0.777619 0.592724 H\n0.672275 0.777619 0.092724 H\n0.172275 0.222381 0.407276 H\n0.327725 0.222381 0.907276 H\n0.467477 0.727196 0.794569 O\n0.032523 0.727196 0.294569 O\n0.532523 0.272804 0.205431 O\n0.967477 0.272804 0.705431 O\n0.427026 0.720319 0.989521 O\n0.072974 0.720319 0.489521 O\n0.572974 0.279681 0.010479 O\n0.927026 0.279681 0.510479 O\n0.472597 0.765393 0.586375 O\n0.027403 0.765393 0.086375 O\n0.527403 0.234607 0.413625 O\n0.972597 0.234607 0.913625 O\n0.489486 0.046220 0.828613 O\n0.010514 0.046220 0.328613 O\n0.510514 0.953780 0.171387 O\n0.989486 0.953780 0.671387 O\n0.224027 0.890312 0.830818 O\n0.275973 0.890312 0.330818 O\n0.775973 0.109688 0.169182 O\n0.724027 0.109688 0.669182 O\n0.651517 0.493793 0.583402 O\n0.848483 0.493793 0.083402 O\n0.348483 0.506207 0.416598 O\n0.151517 0.506207 0.916598 O\n0.220284 0.697999 0.689503 O\n0.279716 0.697999 0.189503 O\n0.779716 0.302001 0.310497 O\n0.720284 0.302001 0.810497 O\n0.428869 0.426192 0.746728 O\n0.071131 0.426192 0.246728 O\n0.571131 0.573808 0.253272 O\n0.928869 0.573808 0.753272 O\n0.572127 0.784441 0.394586 O\n0.927873 0.784441 0.894586 O\n0.427873 0.215559 0.605414 O\n0.072127 0.215559 0.105414 O\n0.756095 0.843138 0.527707 O\n0.743905 0.843138 0.027707 O\n0.243905 0.156862 0.472293 O\n0.256095 0.156862 0.972293 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.567834415026432,
"density_atomic": 0.087765382963903,
"volume": 729.2168943912948,
"volume_molar": 6.861635597803799,
"formula_full": "Al4 P12 H8 O40",
"formula_reduced": "AlP3(HO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -468.11011672,
"energy_per_atom": -7.31422057375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.63011672,
"band_gap": 5.7893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.135000Z",
"spacegroup": 14
}
]
}