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=formation_energy_per_atom&page=11545",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=11543",
"results": [
{
"id": "mp-766429",
"created_at": "2022-09-04T14:46:19.038312Z",
"structure_string": "Si1 H18 C2 N8 O2 F6\n1.0\n-6.633765 0.000000 0.000000\n-0.074940 -6.748739 0.000000\n1.042378 2.650764 7.640507\nSi H C N O F\n1 18 2 8 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.872396 0.457393 0.688904 H\n0.773933 0.643240 0.074286 H\n0.874787 0.212223 0.688361 H\n0.748981 0.416215 0.084635 H\n0.827886 0.816115 0.624818 H\n0.771110 0.694157 0.395943 H\n0.701324 0.148522 0.318942 H\n0.541955 0.364231 0.738248 H\n0.450867 0.107372 0.208194 H\n0.549133 0.892628 0.791806 H\n0.458045 0.635769 0.261752 H\n0.298676 0.851478 0.681058 H\n0.228890 0.305843 0.604057 H\n0.172114 0.183885 0.375182 H\n0.251019 0.583785 0.915365 H\n0.125213 0.787777 0.311639 H\n0.226067 0.356760 0.925714 H\n0.127604 0.542607 0.311096 H\n0.524175 0.761367 0.526487 C\n0.475825 0.238633 0.473513 C\n0.814516 0.308943 0.621890 N\n0.723908 0.755583 0.516675 N\n0.603670 0.311485 0.623437 N\n0.548520 0.163622 0.320473 N\n0.451480 0.836378 0.679527 N\n0.396330 0.688515 0.376563 N\n0.276092 0.244417 0.483325 N\n0.185484 0.691057 0.378110 N\n0.726424 0.564921 0.145394 O\n0.273576 0.435079 0.854606 O\n0.951881 0.015673 0.206205 F\n0.870384 0.760746 0.913987 F\n0.776756 0.123991 0.968424 F\n0.223244 0.876009 0.031576 F\n0.129616 0.239254 0.086013 F\n0.048119 0.984327 0.793795 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.593695511846722,
"density_atomic": 0.10816750961037133,
"volume": 342.06204925376557,
"volume_molar": 5.567421106108728,
"formula_full": "Si1 H18 C2 N8 O2 F6",
"formula_reduced": "SiH18C2N8(OF3)2",
"formula_anonymous": "AB2C2D6E8F18",
"energy": -213.97919161,
"energy_per_atom": -5.7832213948648645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.94519161,
"band_gap": 4.9958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007684,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.473000Z",
"spacegroup": 2
},
{
"id": "mp-1232144",
"created_at": "2022-09-04T14:46:19.039966Z",
"structure_string": "Gd4 Mg2 Se8\n1.0\n-4.305298 4.305298 4.495992\n4.305298 -4.305298 4.495992\n4.305298 4.305298 -4.495992\nGd Mg Se\n4 2 8\ndirect\n0.875000 0.757130 0.382130 Gd\n0.507130 0.125000 0.882130 Gd\n0.375000 0.492870 0.617870 Gd\n0.242870 0.625000 0.117870 Gd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506747 0.377972 0.263277 Se\n0.756529 0.493253 0.871225 Se\n0.114695 0.243470 0.736723 Se\n0.622028 0.885305 0.128775 Se\n0.243253 0.006529 0.371225 Se\n0.993470 0.364695 0.236723 Se\n0.635305 0.872028 0.628775 Se\n0.127972 0.756747 0.763277 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Se"
],
"chemical_system": "Gd-Mg-Se",
"density": 6.522183184342384,
"density_atomic": 0.04199872243510885,
"volume": 333.3434730456633,
"volume_molar": 14.33886654363036,
"formula_full": "Gd4 Mg2 Se8",
"formula_reduced": "Gd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -114.13420128,
"energy_per_atom": -8.152442948571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.35820128,
"band_gap": 0.9533999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0002596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.691000Z",
"spacegroup": 122
},
{
"id": "mp-1177257",
"created_at": "2022-09-04T14:46:19.041503Z",
"structure_string": "Li4 Ti3 V3 Ni2 O16\n1.0\n2.966652 5.099699 0.000000\n-2.966652 5.099699 0.000000\n0.000000 0.092511 9.695783\nLi Ti V Ni O\n4 3 3 2 16\ndirect\n0.337484 0.337484 0.108958 Li\n0.002569 0.002569 0.001439 Li\n0.006784 0.006784 0.501096 Li\n0.669234 0.669234 0.607806 Li\n0.658769 0.168084 0.783928 Ti\n0.168084 0.658769 0.783928 Ti\n0.829459 0.829459 0.277412 Ti\n0.168509 0.168509 0.789790 V\n0.333631 0.833193 0.288729 V\n0.833193 0.333631 0.288729 V\n0.334668 0.334668 0.510564 Ni\n0.666859 0.666859 0.010755 Ni\n0.683705 0.172367 0.393281 O\n0.484873 0.484873 0.669194 O\n0.337141 0.337141 0.897183 O\n0.001952 0.001952 0.685335 O\n0.003000 0.003000 0.185489 O\n0.172367 0.683705 0.393281 O\n0.486382 0.039862 0.667933 O\n0.039862 0.486382 0.667933 O\n0.842468 0.842468 0.894853 O\n0.165124 0.165124 0.391180 O\n0.965984 0.521194 0.171454 O\n0.521194 0.965984 0.171454 O\n0.671973 0.671973 0.396015 O\n0.839174 0.325593 0.892375 O\n0.521345 0.521345 0.168969 O\n0.325593 0.839174 0.892375 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti-V",
"density": 3.9483060271382135,
"density_atomic": 0.095440784470014,
"volume": 293.37562715441805,
"volume_molar": 6.3098190081328,
"formula_full": "Li4 Ti3 V3 Ni2 O16",
"formula_reduced": "Li4Ti3V3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -221.94904495,
"energy_per_atom": -7.9267516053571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.77504495,
"band_gap": 1.13,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9631616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.672000Z",
"spacegroup": 8
},
{
"id": "mp-653697",
"created_at": "2022-09-04T14:46:19.043656Z",
"structure_string": "Ta8 Co16 Te16\n1.0\n6.550938 0.000000 0.000000\n0.000000 6.575380 0.000000\n0.000000 0.000000 18.110230\nTa Co Te\n8 16 16\ndirect\n0.349530 0.750000 0.724208 Ta\n0.650470 0.250000 0.275792 Ta\n0.651000 0.750000 0.264513 Ta\n0.849530 0.250000 0.775792 Ta\n0.151000 0.250000 0.235487 Ta\n0.849000 0.750000 0.764513 Ta\n0.349000 0.250000 0.735487 Ta\n0.150470 0.750000 0.224208 Ta\n0.044169 0.467359 0.682034 Co\n0.044169 0.032641 0.682034 Co\n0.654117 0.465909 0.682019 Co\n0.455831 0.467359 0.182034 Co\n0.654117 0.034091 0.682019 Co\n0.544169 0.967359 0.817966 Co\n0.544169 0.532641 0.817966 Co\n0.955831 0.967359 0.317966 Co\n0.154117 0.534091 0.817981 Co\n0.345883 0.965909 0.317981 Co\n0.845883 0.034091 0.182019 Co\n0.845883 0.465909 0.182019 Co\n0.455831 0.032641 0.182034 Co\n0.154117 0.965909 0.817981 Co\n0.955831 0.532641 0.317966 Co\n0.345883 0.534091 0.317981 Co\n0.152995 0.250000 0.391301 Te\n0.652995 0.750000 0.108699 Te\n0.849292 0.502917 0.905012 Te\n0.347005 0.250000 0.891301 Te\n0.350409 0.750000 0.910161 Te\n0.149591 0.750000 0.410161 Te\n0.649591 0.250000 0.089839 Te\n0.650708 0.502917 0.405012 Te\n0.847005 0.750000 0.608699 Te\n0.349292 0.497083 0.594988 Te\n0.650708 0.997083 0.405012 Te\n0.849292 0.997083 0.905012 Te\n0.349292 0.002917 0.594988 Te\n0.150708 0.002917 0.094988 Te\n0.150708 0.497083 0.094988 Te\n0.850409 0.250000 0.589839 Te\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Te"
],
"chemical_system": "Co-Ta-Te",
"density": 9.434344360227957,
"density_atomic": 0.051275709680942826,
"volume": 780.096467682171,
"volume_molar": 11.74462683690206,
"formula_full": "Ta8 Co16 Te16",
"formula_reduced": "Ta(CoTe)2",
"formula_anonymous": "AB2C2",
"energy": -278.42422738,
"energy_per_atom": -6.9606056845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.67222738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.398000Z",
"spacegroup": 62
},
{
"id": "mp-1044828",
"created_at": "2022-09-04T14:46:19.044548Z",
"structure_string": "Ca6 Sn12 O24\n1.0\n3.294918 6.070880 0.000000\n-3.294918 6.070880 0.000000\n0.000000 0.165631 16.914321\nCa Sn O\n6 12 24\ndirect\n0.169190 0.169190 0.955969 Ca\n0.486057 0.486057 0.616149 Ca\n0.485972 0.485972 0.003598 Ca\n0.834068 0.834068 0.300559 Ca\n0.176476 0.176476 0.709601 Ca\n0.504171 0.504171 0.370778 Ca\n0.172153 0.666862 0.832227 Sn\n0.659078 0.659078 0.839726 Sn\n0.493147 0.995929 0.497648 Sn\n0.666862 0.172153 0.832227 Sn\n0.829833 0.829833 0.675744 Sn\n0.983069 0.983069 0.496734 Sn\n0.830353 0.312955 0.168636 Sn\n0.995929 0.493147 0.497648 Sn\n0.312955 0.830353 0.168636 Sn\n0.173976 0.173976 0.334563 Sn\n0.326858 0.326858 0.171067 Sn\n0.815984 0.815984 0.050277 Sn\n0.350518 0.350518 0.899991 O\n0.488301 0.488301 0.761423 O\n0.316826 0.797126 0.906790 O\n0.797126 0.316826 0.906790 O\n0.530308 0.036628 0.756982 O\n0.662875 0.662875 0.556789 O\n0.036628 0.530308 0.756982 O\n0.851578 0.851578 0.889836 O\n0.643706 0.146043 0.556315 O\n0.824453 0.824453 0.436403 O\n0.986543 0.986543 0.755067 O\n0.146043 0.643706 0.556315 O\n0.878034 0.380100 0.408563 O\n0.014930 0.014930 0.298176 O\n0.380100 0.878034 0.408563 O\n0.193934 0.193934 0.571658 O\n0.211359 0.211359 0.082549 O\n0.054711 0.463218 0.256570 O\n0.310231 0.310231 0.421578 O\n0.463218 0.054711 0.256570 O\n0.176361 0.643200 0.102991 O\n0.482695 0.482695 0.235790 O\n0.643200 0.176361 0.102991 O\n0.639609 0.639609 0.092519 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.028108456414341,
"density_atomic": 0.06206810226566994,
"volume": 676.6760778382994,
"volume_molar": 9.70247283254037,
"formula_full": "Ca6 Sn12 O24",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -271.3207675,
"energy_per_atom": -6.460018273809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.8327675,
"band_gap": 0.7443999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.165000Z",
"spacegroup": 8
},
{
"id": "mp-1224057",
"created_at": "2022-09-04T14:46:19.057651Z",
"structure_string": "In2 Ag3 Sb1 Se6\n1.0\n2.024538 -3.506603 0.000000\n2.024538 3.506603 0.000000\n0.000000 0.000000 19.859427\nIn Ag Sb Se\n2 3 1 6\ndirect\n0.666667 0.333333 0.333136 In\n0.333333 0.666667 0.666864 In\n0.666667 0.333333 0.830957 Ag\n0.333333 0.666667 0.169043 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.914322 Se\n0.000000 0.000000 0.251499 Se\n0.666667 0.333333 0.587106 Se\n0.666667 0.333333 0.085678 Se\n0.333333 0.666667 0.412894 Se\n0.000000 0.000000 0.748501 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"In",
"Ag",
"Sb",
"Se"
],
"chemical_system": "Ag-In-Sb-Se",
"density": 6.7650247074001735,
"density_atomic": 0.042557097846413434,
"volume": 281.97411494805016,
"volume_molar": 14.150731757446485,
"formula_full": "In2 Ag3 Sb1 Se6",
"formula_reduced": "In2Ag3SbSe6",
"formula_anonymous": "AB2C3D6",
"energy": -45.26965467,
"energy_per_atom": -3.7724712225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.43765467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.950000Z",
"spacegroup": 164
},
{
"id": "mp-558273",
"created_at": "2022-09-04T14:46:19.059941Z",
"structure_string": "Ca9 Si3 O15\n1.0\n8.737732 -3.589923 0.000000\n8.737732 3.589923 0.000000\n7.262801 0.000000 6.040466\nCa Si O\n9 3 15\ndirect\n0.501975 0.001626 0.501975 Ca\n0.501975 0.501975 0.001626 Ca\n0.295157 0.295157 0.746297 Ca\n0.256859 0.707876 0.707876 Ca\n0.707876 0.256859 0.707876 Ca\n0.707876 0.707876 0.256859 Ca\n0.746297 0.295157 0.295157 Ca\n0.295157 0.746297 0.295157 Ca\n0.001626 0.501975 0.501975 Ca\n0.221415 0.221415 0.221415 Si\n0.007369 0.007369 0.007369 Si\n0.786333 0.786333 0.786333 Si\n0.072923 0.072923 0.072923 O\n0.639337 0.639337 0.011736 O\n0.326569 0.949861 0.326569 O\n0.285713 0.285713 0.285713 O\n0.949861 0.326569 0.326569 O\n0.639337 0.011736 0.639337 O\n0.860076 0.860076 0.235662 O\n0.852105 0.852105 0.852105 O\n0.326569 0.326569 0.949861 O\n0.235662 0.860076 0.860076 O\n0.500303 0.500303 0.500303 O\n0.860076 0.235662 0.860076 O\n0.386045 0.386045 0.386045 O\n0.615774 0.615774 0.615774 O\n0.011736 0.639337 0.639337 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.0013963981102454,
"density_atomic": 0.07124911442230787,
"volume": 378.95207847729245,
"volume_molar": 8.452232436610451,
"formula_full": "Ca9 Si3 O15",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
"energy": -200.04496766,
"energy_per_atom": -7.409072876296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.73996766,
"band_gap": 3.2782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.134000Z",
"spacegroup": 160
},
{
"id": "mp-1330148",
"created_at": "2022-09-04T14:46:19.060714Z",
"structure_string": "K2 Fe22 O34\n1.0\n5.188380 2.995097 0.000000\n-5.188380 2.995097 0.000000\n0.000000 0.085631 24.058907\nK Fe O\n2 22 34\ndirect\n0.666205 0.333795 0.500000 K\n0.333620 0.666380 0.000000 K\n0.832127 0.168871 0.355231 Fe\n0.831129 0.167873 0.644769 Fe\n0.665461 0.335453 0.924332 Fe\n0.667458 0.336070 0.775421 Fe\n0.000121 0.000841 0.749605 Fe\n0.664547 0.334539 0.075668 Fe\n0.999159 0.999879 0.250395 Fe\n0.335944 0.168644 0.355074 Fe\n0.335541 0.169412 0.643152 Fe\n0.663930 0.332542 0.224579 Fe\n0.830588 0.664459 0.356848 Fe\n0.831356 0.664056 0.644926 Fe\n0.165736 0.333890 0.851582 Fe\n0.171167 0.337486 0.141512 Fe\n0.662514 0.828833 0.858488 Fe\n0.332701 0.666295 0.424239 Fe\n0.666110 0.834264 0.148418 Fe\n0.333705 0.667299 0.575761 Fe\n0.332263 0.665775 0.724734 Fe\n0.334225 0.667737 0.275266 Fe\n0.164954 0.830202 0.856846 Fe\n0.169798 0.835046 0.143154 Fe\n0.850093 0.163891 0.801215 O\n0.836109 0.149907 0.198785 O\n0.503421 0.008395 0.396223 O\n0.504029 0.008950 0.603092 O\n0.666112 0.333888 0.000000 O\n0.004571 0.010568 0.891626 O\n0.312517 0.163987 0.801129 O\n0.989432 0.995429 0.108374 O\n0.000102 0.000725 0.392685 O\n0.312135 0.156996 0.198120 O\n0.999275 0.999898 0.607315 O\n0.991605 0.496579 0.603777 O\n0.991050 0.495971 0.396908 O\n0.667008 0.334166 0.303783 O\n0.665834 0.332992 0.696217 O\n0.156003 0.314776 0.299409 O\n0.156660 0.314381 0.698474 O\n0.503806 0.495837 0.395984 O\n0.504163 0.496194 0.604016 O\n0.505636 0.515195 0.103146 O\n0.484805 0.494364 0.896854 O\n0.843004 0.687865 0.801880 O\n0.836013 0.687483 0.198871 O\n0.330638 0.662159 0.805441 O\n0.337841 0.669362 0.194559 O\n0.006930 0.504334 0.102430 O\n0.007369 0.496609 0.895523 O\n0.685619 0.843340 0.301526 O\n0.685224 0.843997 0.700591 O\n0.334291 0.665709 0.500000 O\n0.495666 0.993070 0.897570 O\n0.503391 0.992631 0.104477 O\n0.156660 0.843299 0.299555 O\n0.156701 0.843340 0.700445 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 4.110097262226965,
"density_atomic": 0.07756743596357833,
"volume": 747.7364602748222,
"volume_molar": 7.763748646826082,
"formula_full": "K2 Fe22 O34",
"formula_reduced": "KFe11O17",
"formula_anonymous": "AB11C17",
"energy": -423.78966136,
"energy_per_atom": -7.306718299310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.79966136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7457098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.840000Z",
"spacegroup": 15
},
{
"id": "mp-1028345",
"created_at": "2022-09-04T14:46:19.068982Z",
"structure_string": "Mg14 Cr1 Ni1\n1.0\n6.226905 -0.000000 0.000000\n-3.113452 5.392657 0.000000\n-0.000000 -0.000000 9.934670\nMg Cr Ni\n14 1 1\ndirect\n0.165148 0.832573 0.125000 Mg\n0.169326 0.834662 0.625000 Mg\n0.667427 0.334852 0.125000 Mg\n0.665338 0.330674 0.625000 Mg\n0.667427 0.832573 0.125000 Mg\n0.665338 0.834662 0.625000 Mg\n0.326333 0.173667 0.369180 Mg\n0.326333 0.173667 0.880820 Mg\n0.326333 0.652668 0.369180 Mg\n0.326333 0.652668 0.880820 Mg\n0.847332 0.173667 0.369180 Mg\n0.847332 0.173667 0.880820 Mg\n0.833333 0.666667 0.376524 Mg\n0.833333 0.666667 0.873476 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Ni"
],
"chemical_system": "Cr-Mg-Ni",
"density": 2.244699212269966,
"density_atomic": 0.04796136105285676,
"volume": 333.6018755257359,
"volume_molar": 12.55623407634988,
"formula_full": "Mg14 Cr1 Ni1",
"formula_reduced": "Mg14CrNi",
"formula_anonymous": "ABC14",
"energy": -36.32769619,
"energy_per_atom": -2.270481011875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.32769619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5090619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.919000Z",
"spacegroup": 187
},
{
"id": "mp-571647",
"created_at": "2022-09-04T14:46:19.084347Z",
"structure_string": "La2 P1 I2\n1.0\n2.168014 -3.755110 0.000000\n2.168014 3.755110 0.000000\n0.000000 0.000000 11.060384\nLa P I\n2 1 2\ndirect\n0.333333 0.666667 0.853936 La\n0.666667 0.333333 0.146064 La\n0.000000 0.000000 0.000000 P\n0.666667 0.333333 0.660592 I\n0.333333 0.666667 0.339408 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"P",
"I"
],
"chemical_system": "I-La-P",
"density": 5.187510281408792,
"density_atomic": 0.027764193182427396,
"volume": 180.0880712487124,
"volume_molar": 21.690314285133102,
"formula_full": "La2 P1 I2",
"formula_reduced": "La2PI2",
"formula_anonymous": "AB2C2",
"energy": -27.12928603,
"energy_per_atom": -5.425857206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.37128603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.377000Z",
"spacegroup": 164
},
{
"id": "mp-707521",
"created_at": "2022-09-04T14:46:19.063368Z",
"structure_string": "Mg16 Si8 H1 O32\n1.0\n8.210563 0.000000 0.000000\n0.015781 8.210020 0.000000\n0.062436 0.020648 8.232460\nMg Si H O\n16 8 1 32\ndirect\n0.377793 0.633916 0.376973 Mg\n0.872884 0.375490 0.123740 Mg\n0.625331 0.874839 0.874994 Mg\n0.125656 0.121994 0.626782 Mg\n0.874736 0.625653 0.875830 Mg\n0.391301 0.379885 0.650933 Mg\n0.123759 0.874059 0.374613 Mg\n0.626937 0.123908 0.124349 Mg\n0.873664 0.123380 0.374779 Mg\n0.375852 0.872698 0.123693 Mg\n0.123201 0.374837 0.873746 Mg\n0.626877 0.628343 0.624165 Mg\n0.375243 0.121036 0.873053 Mg\n0.874834 0.875717 0.625149 Mg\n0.631510 0.375944 0.378592 Mg\n0.124452 0.626266 0.123920 Mg\n0.999272 0.999150 0.999574 Si\n0.249909 0.750413 0.750074 Si\n0.499628 0.002037 0.499938 Si\n0.750087 0.750255 0.249731 Si\n0.500528 0.500732 0.004398 Si\n0.751918 0.249395 0.750569 Si\n0.997942 0.502746 0.497485 Si\n0.238959 0.236926 0.232861 Si\n0.251795 0.366890 0.451647 H\n0.634133 0.370112 0.631594 O\n0.131374 0.629733 0.867759 O\n0.370388 0.128067 0.126436 O\n0.868105 0.867897 0.368996 O\n0.617244 0.122205 0.380426 O\n0.119091 0.881769 0.118550 O\n0.881937 0.618469 0.619464 O\n0.380632 0.380255 0.889689 O\n0.127987 0.368053 0.126092 O\n0.630645 0.630146 0.369354 O\n0.870445 0.131722 0.630364 O\n0.368748 0.867901 0.868196 O\n0.119190 0.119238 0.881311 O\n0.618164 0.882752 0.618356 O\n0.380324 0.618054 0.123012 O\n0.882900 0.381066 0.380917 O\n0.131555 0.868549 0.630623 O\n0.631101 0.131855 0.868502 O\n0.868782 0.630615 0.131259 O\n0.347399 0.362862 0.370708 O\n0.120661 0.618586 0.379811 O\n0.616204 0.380580 0.124407 O\n0.381040 0.123523 0.618413 O\n0.881221 0.881199 0.881013 O\n0.631057 0.868436 0.131328 O\n0.128437 0.128479 0.365657 O\n0.370132 0.630421 0.631086 O\n0.869760 0.369033 0.867460 O\n0.618025 0.617603 0.881955 O\n0.128253 0.380985 0.607658 O\n0.881389 0.119201 0.118842 O\n0.380809 0.884396 0.381305 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 3.370961896679392,
"density_atomic": 0.10271362897654221,
"volume": 554.9409612722153,
"volume_molar": 5.863039618019279,
"formula_full": "Mg16 Si8 H1 O32",
"formula_reduced": "Mg16Si8HO32",
"formula_anonymous": "AB8C16D32",
"energy": -403.42213377,
"energy_per_atom": -7.0775812942105265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.43813377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.300000Z",
"spacegroup": 1
},
{
"id": "mp-556584",
"created_at": "2022-09-04T14:46:19.066090Z",
"structure_string": "Pm6 O9\n1.0\n1.827524 7.240409 0.000000\n-1.827524 7.240409 0.000000\n0.000000 1.602426 8.829044\nPm O\n6 9\ndirect\n0.032221 0.032221 0.186577 Pm\n0.633813 0.633813 0.510610 Pm\n0.967779 0.967779 0.813423 Pm\n0.307555 0.307555 0.139033 Pm\n0.366187 0.366187 0.489390 Pm\n0.692445 0.692445 0.860967 Pm\n0.870669 0.870669 0.285318 O\n0.473420 0.473420 0.656480 O\n0.797942 0.797942 0.626015 O\n0.202058 0.202058 0.373985 O\n0.500000 0.500000 0.000000 O\n0.129331 0.129331 0.714682 O\n0.174869 0.174869 0.026729 O\n0.825131 0.825131 0.973271 O\n0.526580 0.526580 0.343520 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Pm",
"O"
],
"chemical_system": "O-Pm",
"density": 7.206342085053804,
"density_atomic": 0.06419798450983347,
"volume": 233.65219507323303,
"volume_molar": 9.380576050759919,
"formula_full": "Pm6 O9",
"formula_reduced": "Pm2O3",
"formula_anonymous": "A2B3",
"energy": -130.11498435,
"energy_per_atom": -8.674332289999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.93198435,
"band_gap": 3.7016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.029000Z",
"spacegroup": 12
}
]
}