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=spacegroup&page=127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=125",
"results": [
{
"id": "mp-757213",
"created_at": "2022-09-04T14:40:17.542091Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.803321 0.023988 0.040722\n-4.922249 8.532773 0.010449\n0.056821 0.016170 -13.863642\nLi V P O\n12 6 16 58\ndirect\n0.771598 0.905815 0.558350 Li\n0.672803 0.665767 0.883747 Li\n0.765710 0.329875 0.065169 Li\n0.331548 0.900872 0.065296 Li\n0.682575 0.228648 0.438168 Li\n0.323261 0.772428 0.558278 Li\n0.663602 0.098924 0.940568 Li\n0.233570 0.661145 0.941741 Li\n0.094916 0.675727 0.437860 Li\n0.225372 0.096732 0.440444 Li\n0.101270 0.236612 0.940132 Li\n0.991583 0.980279 0.006219 Li\n0.567068 0.433046 0.251877 V\n0.431069 0.565938 0.747441 V\n0.567298 0.002016 0.748346 V\n0.433324 0.001876 0.251724 V\n0.996039 0.566431 0.245635 V\n0.000026 0.433139 0.746286 V\n0.913451 0.774631 0.843023 P\n0.771660 0.912195 0.341158 P\n0.914584 0.317290 0.343274 P\n0.665106 0.665119 0.126245 P\n0.664819 0.669490 0.626645 P\n0.774646 0.314949 0.843404 P\n0.683095 0.230695 0.656354 P\n0.317600 0.908625 0.842638 P\n0.683610 0.089170 0.156140 P\n0.320296 0.769365 0.341590 P\n0.225922 0.684632 0.157344 P\n0.331831 0.334892 0.372345 P\n0.332933 0.334496 0.873883 P\n0.085630 0.681150 0.656326 P\n0.228141 0.087827 0.657350 P\n0.085809 0.228287 0.157361 P\n0.997112 0.757587 0.564810 O\n0.917437 0.748540 0.342312 O\n0.771159 0.012985 0.064942 O\n0.742929 0.919804 0.841820 O\n0.899231 0.626032 0.834379 O\n0.811646 0.669040 0.170321 O\n0.904099 0.476035 0.326290 O\n0.002636 0.224271 0.065133 O\n0.922170 0.331906 0.843892 O\n0.673111 0.815682 0.667289 O\n0.619928 0.902715 0.321950 O\n0.812357 0.523238 0.676144 O\n0.666570 0.662993 0.017448 O\n0.664290 0.670268 0.519445 O\n0.675998 0.510189 0.163837 O\n0.481891 0.891284 0.831124 O\n0.512574 0.811952 0.163494 O\n0.747256 0.336319 0.341738 O\n0.791593 0.209872 0.749954 O\n0.752295 0.243697 0.564900 O\n0.771548 0.227279 0.932495 O\n0.626733 0.478993 0.831152 O\n0.512484 0.673777 0.667317 O\n0.660963 0.257166 0.161490 O\n0.480890 0.620201 0.323960 O\n0.337905 0.916726 0.343296 O\n0.792768 0.000367 0.249442 O\n0.753774 0.003567 0.431949 O\n0.246983 0.995049 0.567304 O\n0.665146 0.082753 0.659779 O\n0.522201 0.381454 0.679229 O\n0.337505 0.741807 0.841337 O\n0.486269 0.326536 0.331870 O\n0.381607 0.530120 0.169866 O\n0.224626 0.774871 0.067463 O\n0.243139 0.755698 0.431636 O\n0.209051 0.794746 0.249516 O\n0.249521 0.669616 0.657849 O\n0.485935 0.188735 0.833784 O\n0.527557 0.092453 0.169565 O\n0.323638 0.488047 0.833797 O\n0.331137 0.332878 0.981723 O\n0.333380 0.335249 0.480231 O\n0.183527 0.485604 0.329641 O\n0.382998 0.091391 0.678657 O\n0.325589 0.186839 0.332555 O\n0.083534 0.662805 0.159857 O\n0.992447 0.794021 0.745904 O\n0.005914 0.784490 0.926863 O\n0.103199 0.519882 0.674545 O\n0.183634 0.329970 0.831494 O\n0.095829 0.377658 0.168343 O\n0.254175 0.081067 0.160389 O\n0.230486 0.996488 0.932328 O\n0.209985 0.996785 0.750003 O\n0.087190 0.251895 0.658672 O\n0.009034 0.228176 0.428962 O\n0.994324 0.209908 0.246198 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.59898967014462,
"density_atomic": 0.07944535840786181,
"volume": 1158.028635577227,
"volume_molar": 7.580229834300875,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.3514655,
"energy_per_atom": -7.558168103260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.3054655,
"band_gap": 1.2362,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.473000Z",
"spacegroup": 1
},
{
"id": "mp-1217461",
"created_at": "2022-09-04T14:40:18.346203Z",
"structure_string": "Te4 As2 I2 O1\n1.0\n6.899033 0.000000 0.000000\n3.438304 6.191056 0.000000\n1.886215 2.447513 8.358455\nTe As I O\n4 2 2 1\ndirect\n0.824694 0.253402 0.256340 Te\n0.077076 0.706130 0.747960 Te\n0.419260 0.089233 0.775477 Te\n0.705621 0.424382 0.808515 Te\n0.357260 0.351065 0.950643 As\n0.726890 0.702678 0.935612 As\n0.741848 0.877875 0.315632 I\n0.370678 0.555959 0.284971 I\n0.937573 0.200176 0.442149 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"As",
"I",
"O"
],
"chemical_system": "As-I-O-Te",
"density": 4.325906718859729,
"density_atomic": 0.025209460183405752,
"volume": 357.00883456141173,
"volume_molar": 23.88841615880416,
"formula_full": "Te4 As2 I2 O1",
"formula_reduced": "Te4As2I2O",
"formula_anonymous": "AB2C2D4",
"energy": -31.96781534,
"energy_per_atom": -3.5519794822222224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.52281534,
"band_gap": 0.7675999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.481000Z",
"spacegroup": 1
},
{
"id": "mp-766919",
"created_at": "2022-09-04T14:40:15.710023Z",
"structure_string": "Li8 Mn1 Cr3 O12\n1.0\n4.978102 -0.051278 -0.013862\n-0.051058 -4.963295 -0.013275\n0.023605 -0.023316 -8.407557\nLi Mn Cr O\n8 1 3 12\ndirect\n0.004895 0.497879 0.230534 Li\n0.000111 0.499411 0.920321 Li\n0.002124 0.999857 0.254449 Li\n0.000037 0.002115 0.566500 Li\n0.500568 0.500582 0.754428 Li\n0.498346 0.499072 0.064025 Li\n0.501896 0.999839 0.731193 Li\n0.495185 0.999670 0.420722 Li\n0.999242 0.999377 0.906211 Mn\n0.509725 0.500283 0.406046 Cr\n0.002750 0.505483 0.585127 Cr\n0.498063 0.001228 0.083821 Cr\n0.144162 0.750867 0.743711 O\n0.166595 0.778634 0.067324 O\n0.169527 0.715064 0.419230 O\n0.329319 0.282989 0.563714 O\n0.327227 0.213531 0.918440 O\n0.355263 0.244267 0.240188 O\n0.633979 0.748023 0.241571 O\n0.672893 0.786447 0.918369 O\n0.673501 0.720916 0.567857 O\n0.826972 0.283969 0.420827 O\n0.831128 0.218821 0.066732 O\n0.856559 0.251664 0.742009 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6643358312018104,
"density_atomic": 0.11552291555896504,
"volume": 207.75098935024673,
"volume_molar": 5.2129404204018615,
"formula_full": "Li8 Mn1 Cr3 O12",
"formula_reduced": "Li8MnCr3O12",
"formula_anonymous": "AB3C8D12",
"energy": -164.07802735,
"energy_per_atom": -6.836584472916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.16902735,
"band_gap": 0.5089000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9995905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.969000Z",
"spacegroup": 1
},
{
"id": "mp-1044571",
"created_at": "2022-09-04T14:40:15.728043Z",
"structure_string": "Pr2 Mg2 Co4 O12\n1.0\n5.268633 0.000000 0.000000\n0.099347 5.369004 0.000000\n0.012370 0.079243 7.627838\nPr Mg Co O\n2 2 4 12\ndirect\n0.998311 0.957506 0.253915 Pr\n0.485539 0.543410 0.746325 Pr\n0.529687 0.440600 0.254784 Mg\n0.022279 0.057545 0.748183 Mg\n0.000961 0.499135 0.001380 Co\n0.000292 0.497208 0.499337 Co\n0.507678 0.006138 0.502261 Co\n0.507536 0.002613 0.999727 Co\n0.918554 0.448025 0.737497 O\n0.785988 0.240942 0.051729 O\n0.781052 0.240255 0.440426 O\n0.691942 0.703356 0.444851 O\n0.674620 0.707839 0.060213 O\n0.630245 0.981217 0.752922 O\n0.428361 0.050681 0.248411 O\n0.280815 0.258992 0.942708 O\n0.275592 0.265595 0.552375 O\n0.170263 0.787168 0.943349 O\n0.179974 0.793245 0.558743 O\n0.130318 0.518529 0.260866 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Pr",
"density": 5.834606945789137,
"density_atomic": 0.0926908488689175,
"volume": 215.77103073339856,
"volume_molar": 6.497017595034061,
"formula_full": "Pr2 Mg2 Co4 O12",
"formula_reduced": "PrMg(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -142.49461392,
"energy_per_atom": -7.124730696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.69861392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.831000Z",
"spacegroup": 1
},
{
"id": "mp-1233677",
"created_at": "2022-09-04T14:40:15.731184Z",
"structure_string": "Ca1 Al2 Si6 O16\n1.0\n-0.077489 -0.036641 4.986460\n8.585051 0.054037 -0.125793\n0.059972 8.807263 -0.051388\nCa Al Si O\n1 2 6 16\ndirect\n0.832107 0.038747 0.492099 Ca\n0.608097 0.329752 0.315874 Al\n0.851972 0.174011 0.815135 Al\n0.899035 0.803427 0.824110 Si\n0.595443 0.696171 0.336073 Si\n0.414342 0.667868 0.663905 Si\n0.099398 0.835241 0.172204 Si\n0.364032 0.301464 0.642708 Si\n0.114185 0.190526 0.157195 Si\n0.985629 0.197045 0.991213 O\n0.501682 0.232861 0.488422 O\n0.335425 0.717404 0.223115 O\n0.157353 0.763157 0.719996 O\n0.224155 0.010361 0.192775 O\n0.325686 0.491431 0.620932 O\n0.798368 0.972238 0.765514 O\n0.703918 0.524577 0.339466 O\n0.843908 0.823722 0.293127 O\n0.656193 0.674734 0.790892 O\n0.519761 0.762714 0.507381 O\n0.983836 0.794850 0.003637 O\n0.066191 0.217120 0.656769 O\n0.358758 0.312836 0.179996 O\n0.552154 0.266737 0.787316 O\n0.883374 0.208148 0.288260 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.284517575801974,
"density_atomic": 0.06632838174854164,
"volume": 376.91255750483725,
"volume_molar": 9.079281902022897,
"formula_full": "Ca1 Al2 Si6 O16",
"formula_reduced": "CaAl2(Si3O8)2",
"formula_anonymous": "AB2C6D16",
"energy": -204.1119826,
"energy_per_atom": -8.164479304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.1199826,
"band_gap": 4.5347,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.996000Z",
"spacegroup": 1
},
{
"id": "mp-759741",
"created_at": "2022-09-04T14:40:15.899555Z",
"structure_string": "Li18 V6 P16 O58\n1.0\n9.843338 0.000000 0.000000\n-4.912570 8.550973 0.000000\n-0.052630 -0.040933 13.712172\nLi V P O\n18 6 16 58\ndirect\n0.759027 0.096364 0.072149 Li\n0.897803 0.238247 0.562294 Li\n0.340577 0.100327 0.561644 Li\n0.658145 0.317219 0.377201 Li\n0.667589 0.334449 0.882013 Li\n0.331659 0.230686 0.066534 Li\n0.900922 0.666992 0.064820 Li\n0.237426 0.340251 0.432281 Li\n0.761301 0.659516 0.563553 Li\n0.098989 0.333141 0.938238 Li\n0.668042 0.765850 0.939439 Li\n0.332433 0.666373 0.618306 Li\n0.347304 0.684642 0.122613 Li\n0.655765 0.902479 0.425395 Li\n0.105337 0.764161 0.433084 Li\n0.565592 0.998739 0.248652 Li\n0.235343 0.902437 0.939863 Li\n0.999149 0.996743 0.005479 Li\n0.436313 0.436113 0.248329 V\n0.564832 0.564378 0.750755 V\n0.999076 0.434816 0.750483 V\n0.001588 0.564652 0.249953 V\n0.436256 0.000701 0.750796 V\n0.001272 0.002794 0.495929 V\n0.775256 0.089703 0.845880 P\n0.909948 0.221293 0.344523 P\n0.314648 0.092143 0.344773 P\n0.671495 0.334379 0.124934 P\n0.666579 0.333548 0.623350 P\n0.315939 0.226109 0.845461 P\n0.221536 0.311363 0.655145 P\n0.910577 0.684612 0.845165 P\n0.087832 0.314613 0.155621 P\n0.778781 0.688199 0.343490 P\n0.684403 0.775007 0.153794 P\n0.332656 0.661839 0.375665 P\n0.333384 0.666398 0.875833 P\n0.688936 0.910503 0.654707 P\n0.089467 0.777751 0.655353 P\n0.227112 0.907369 0.155492 P\n0.788885 0.003041 0.566482 O\n0.750012 0.080746 0.348773 O\n0.993876 0.227124 0.065777 O\n0.923684 0.250517 0.845464 O\n0.629919 0.109870 0.834633 O\n0.682179 0.195117 0.160045 O\n0.474226 0.107962 0.345953 O\n0.218840 0.999912 0.067543 O\n0.327597 0.077025 0.845743 O\n0.809884 0.322749 0.663276 O\n0.903042 0.375012 0.336102 O\n0.513203 0.189835 0.662291 O\n0.677023 0.355717 0.015251 O\n0.668419 0.336035 0.513360 O\n0.520829 0.332708 0.164716 O\n0.890712 0.520149 0.833439 O\n0.819305 0.489312 0.170365 O\n0.322393 0.251928 0.342347 O\n0.212111 0.212045 0.750027 O\n0.215322 0.211812 0.566517 O\n0.226339 0.230786 0.934040 O\n0.480270 0.370591 0.833855 O\n0.676475 0.486751 0.663571 O\n0.250503 0.330994 0.153121 O\n0.630733 0.527536 0.340078 O\n0.925739 0.670725 0.344668 O\n0.001634 0.210953 0.250047 O\n0.009079 0.222503 0.434049 O\n0.996743 0.784243 0.566115 O\n0.074322 0.326262 0.654702 O\n0.369194 0.473045 0.661048 O\n0.750142 0.673823 0.845021 O\n0.319949 0.507475 0.336509 O\n0.520874 0.627117 0.167018 O\n0.772814 0.761929 0.065846 O\n0.789658 0.789528 0.432925 O\n0.789540 0.787102 0.249634 O\n0.672617 0.747835 0.654521 O\n0.189214 0.513782 0.834941 O\n0.104648 0.478967 0.167676 O\n0.486532 0.675167 0.835860 O\n0.332290 0.664292 0.985558 O\n0.309435 0.653572 0.485450 O\n0.480920 0.802514 0.340849 O\n0.103499 0.630130 0.661809 O\n0.181879 0.665482 0.331140 O\n0.672687 0.920143 0.151531 O\n0.788158 0.000516 0.749928 O\n0.771728 0.995088 0.933810 O\n0.526539 0.896142 0.660335 O\n0.325392 0.811455 0.836054 O\n0.368056 0.886676 0.161188 O\n0.072494 0.746923 0.158430 O\n0.005714 0.774564 0.933728 O\n0.999492 0.787718 0.749890 O\n0.251576 0.924710 0.654950 O\n0.207225 0.998873 0.432720 O\n0.214143 0.998874 0.250289 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.667630370411244,
"density_atomic": 0.08491059617916828,
"volume": 1154.155127979693,
"volume_molar": 7.092331264866863,
"formula_full": "Li18 V6 P16 O58",
"formula_reduced": "Li9V3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -727.5022370800001,
"energy_per_atom": -7.4234922151020415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -677.45623708,
"band_gap": 0.937,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.174000Z",
"spacegroup": 1
},
{
"id": "mp-1175864",
"created_at": "2022-09-04T14:40:16.020341Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.918133 0.000000 0.000000\n2.775931 7.162504 0.000000\n2.885358 2.486614 6.758052\nLi Mn Co O\n9 2 5 16\ndirect\n0.375915 0.623278 0.127531 Li\n0.251149 0.245175 0.256914 Li\n0.630720 0.372268 0.873185 Li\n0.500422 0.999846 0.006012 Li\n0.874287 0.127107 0.622214 Li\n0.751762 0.751536 0.735667 Li\n0.117477 0.876297 0.379872 Li\n0.995346 0.503777 0.501749 Li\n0.627538 0.874689 0.374755 Li\n0.994977 0.000013 0.002781 Mn\n0.869637 0.627374 0.128482 Mn\n0.747516 0.232893 0.262324 Co\n0.504353 0.506839 0.498612 Co\n0.375806 0.123911 0.624951 Co\n0.257511 0.757747 0.736666 Co\n0.124122 0.377634 0.871369 Co\n0.000022 0.755334 0.225567 O\n0.871477 0.393220 0.360967 O\n0.220604 0.515086 0.992942 O\n0.114968 0.122674 0.114067 O\n0.477441 0.250288 0.740110 O\n0.347776 0.895169 0.868392 O\n0.755127 0.012007 0.489949 O\n0.604837 0.618162 0.629205 O\n0.763406 0.496975 0.015267 O\n0.656799 0.121076 0.114491 O\n0.999090 0.239740 0.770263 O\n0.882731 0.869289 0.893543 O\n0.254237 0.997860 0.519160 O\n0.133962 0.618853 0.627712 O\n0.529980 0.733590 0.243915 O\n0.389006 0.360297 0.391361 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.190995042784161,
"density_atomic": 0.11170660443773421,
"volume": 286.4647095941131,
"volume_molar": 5.391033762338349,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10306216,
"energy_per_atom": -6.5344706925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.58506216,
"band_gap": 1.3632999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.133000Z",
"spacegroup": 1
},
{
"id": "mp-557873",
"created_at": "2022-09-04T14:40:15.813023Z",
"structure_string": "Si4 O8\n1.0\n4.874642 -0.758159 0.078986\n-1.329407 6.432385 -2.909550\n0.514067 -1.019390 6.910833\nSi O\n4 8\ndirect\n0.896254 0.422597 0.949073 Si\n0.044486 0.959175 0.200835 Si\n0.310021 0.136324 0.889097 Si\n0.556556 0.130204 0.503097 Si\n0.390478 0.982128 0.622861 O\n0.027386 0.700840 0.135047 O\n0.110161 0.970037 0.972996 O\n0.306179 0.162041 0.400097 O\n0.145722 0.305679 0.903338 O\n0.620825 0.300472 0.044524 O\n0.738746 0.999258 0.291902 O\n0.776233 0.376747 0.710386 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.0335811594861832,
"density_atomic": 0.06114664892596871,
"volume": 196.24951180118808,
"volume_molar": 9.848684867900298,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -99.77266053999998,
"energy_per_atom": -8.314388378333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.27666054,
"band_gap": 5.6607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.065000Z",
"spacegroup": 1
},
{
"id": "mp-1983135",
"created_at": "2022-09-04T14:40:15.868979Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.004423 6.067068 0.001299\n0.113483 0.001631 10.198648\n10.085383 0.005325 -4.975026\nCo Sb P O\n4 4 8 32\ndirect\n0.749962 0.839887 0.239879 Co\n0.252520 0.167263 0.762852 Co\n0.750405 0.318311 0.206052 Co\n0.250081 0.698322 0.802077 Co\n0.249730 0.610648 0.272574 Sb\n0.250442 0.120675 0.282907 Sb\n0.749924 0.387037 0.724411 Sb\n0.746955 0.882107 0.718244 Sb\n0.250319 0.251646 0.086603 P\n0.249464 0.739541 0.096098 P\n0.750310 0.742908 0.912219 P\n0.751113 0.262973 0.904304 P\n0.749944 0.643134 0.399950 P\n0.750121 0.146805 0.405188 P\n0.250099 0.356736 0.599344 P\n0.249048 0.853171 0.596482 P\n0.752455 0.365317 0.048748 O\n0.754532 0.828023 0.059837 O\n0.248046 0.640370 0.950223 O\n0.248389 0.165643 0.938610 O\n0.251064 0.419290 0.117239 O\n0.250869 0.899334 0.125359 O\n0.750769 0.576330 0.881260 O\n0.749647 0.103520 0.876876 O\n0.749791 0.273229 0.369125 O\n0.748423 0.784363 0.387375 O\n0.257263 0.729124 0.636225 O\n0.250092 0.212682 0.608249 O\n0.251062 0.341184 0.458664 O\n0.245533 0.792739 0.440076 O\n0.753027 0.662113 0.541485 O\n0.749370 0.201630 0.560840 O\n0.049871 0.217354 0.155860 O\n0.055261 0.700926 0.175479 O\n0.451552 0.216427 0.154423 O\n0.444295 0.700302 0.174691 O\n0.549062 0.779243 0.845325 O\n0.555783 0.299984 0.824915 O\n0.947906 0.778196 0.840874 O\n0.945217 0.298495 0.823021 O\n0.955811 0.541254 0.322447 O\n0.950117 0.040030 0.349200 O\n0.542432 0.542042 0.324534 O\n0.551158 0.039487 0.348792 O\n0.040617 0.454993 0.674563 O\n0.046054 0.957051 0.652817 O\n0.458270 0.455462 0.675772 O\n0.445822 0.962695 0.647910 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.9234274491656866,
"density_atomic": 0.0764980332152491,
"volume": 627.467112323506,
"volume_molar": 7.8722818180893395,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -351.41702072,
"energy_per_atom": -7.321187931666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.88102072,
"band_gap": 0.0266999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9744259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.933000Z",
"spacegroup": 1
},
{
"id": "mp-627043",
"created_at": "2022-09-04T14:40:15.851554Z",
"structure_string": "Ba8 H16 O16\n1.0\n6.869420 0.000000 0.000000\n-0.150744 8.139824 0.000000\n-1.331916 -0.069049 9.398103\nBa H O\n8 16 16\ndirect\n0.736468 0.861820 0.097776 Ba\n0.241628 0.644125 0.600192 Ba\n0.243403 0.147059 0.903042 Ba\n0.742904 0.351119 0.405774 Ba\n0.709861 0.924601 0.653734 Ba\n0.216750 0.553495 0.170934 Ba\n0.279415 0.038300 0.321881 Ba\n0.789243 0.445839 0.815627 Ba\n0.813610 0.952716 0.374137 H\n0.141144 0.615165 0.879753 H\n0.366513 0.106058 0.621641 H\n0.693350 0.454339 0.114690 H\n0.656553 0.155313 0.824494 H\n0.092212 0.315128 0.314118 H\n0.227903 0.844686 0.023003 H\n0.722085 0.645539 0.510246 H\n0.887659 0.181986 0.064618 H\n0.376797 0.326015 0.546277 H\n0.879794 0.765958 0.874638 H\n0.543067 0.761261 0.357031 H\n0.048368 0.147227 0.626535 H\n0.550024 0.219504 0.128841 H\n0.952157 0.712659 0.376328 H\n0.461702 0.651197 0.875054 H\n0.684486 0.004961 0.369592 O\n0.191463 0.501160 0.875859 O\n0.311044 0.992448 0.616450 O\n0.805297 0.531109 0.114928 O\n0.646691 0.129250 0.922994 O\n0.142749 0.371427 0.403964 O\n0.346604 0.869073 0.091935 O\n0.849764 0.629970 0.575224 O\n0.013447 0.161111 0.124597 O\n0.498302 0.315031 0.614251 O\n0.013070 0.811729 0.883272 O\n0.499321 0.660579 0.400146 O\n0.942806 0.192619 0.674234 O\n0.461451 0.289195 0.173255 O\n0.030120 0.791295 0.328923 O\n0.561787 0.704074 0.824665 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.331385317524144,
"density_atomic": 0.07611753333147497,
"volume": 525.5031035465754,
"volume_molar": 7.911634148435832,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.19501797,
"energy_per_atom": -5.729875449250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.20301797,
"band_gap": 4.1934000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.467000Z",
"spacegroup": 1
},
{
"id": "mp-32314",
"created_at": "2022-09-04T14:40:15.869649Z",
"structure_string": "Li4 Ni4 P8 O28\n1.0\n-6.470317 0.000000 0.000000\n2.673055 8.873823 0.000000\n-0.719344 -4.334662 -9.493297\nLi Ni P O\n4 4 8 28\ndirect\n0.033892 0.165219 0.476273 Li\n0.940924 0.929919 0.945751 Li\n0.347959 0.936464 0.403260 Li\n0.541033 0.500097 0.979538 Li\n0.632752 0.486872 0.250913 Ni\n0.370082 0.503061 0.741760 Ni\n0.712420 0.097997 0.217792 Ni\n0.288509 0.891712 0.768885 Ni\n0.879778 0.545141 0.704058 P\n0.577936 0.300540 0.459558 P\n0.420082 0.689666 0.530937 P\n0.090488 0.192532 0.793910 P\n0.114277 0.432821 0.296534 P\n0.699631 0.189208 0.949603 P\n0.302428 0.803878 0.042638 P\n0.918714 0.808571 0.198149 P\n0.373959 0.321033 0.538639 O\n0.990413 0.122290 0.645109 O\n0.956344 0.510603 0.265740 O\n0.778938 0.456572 0.542301 O\n0.302123 0.330084 0.821138 O\n0.073021 0.711904 0.086004 O\n0.570268 0.295838 0.308985 O\n0.309356 0.450890 0.206779 O\n0.046154 0.458461 0.707670 O\n0.928640 0.278117 0.905163 O\n0.401645 0.668038 0.950201 O\n0.254684 0.902937 0.967122 O\n0.744649 0.087382 0.022807 O\n0.365305 0.847475 0.549810 O\n0.562239 0.074287 0.813251 O\n0.981826 0.727938 0.736056 O\n0.205964 0.538436 0.458639 O\n0.685998 0.518800 0.792450 O\n0.710199 0.671236 0.186267 O\n0.864628 0.917403 0.134452 O\n0.040682 0.913403 0.341045 O\n0.610057 0.331958 0.042380 O\n0.613446 0.652749 0.446875 O\n0.010332 0.259342 0.290564 O\n0.430623 0.919068 0.183777 O\n0.434219 0.698386 0.682437 O\n0.111527 0.054129 0.831752 O\n0.634313 0.139659 0.432903 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9194573496301555,
"density_atomic": 0.08072337067198113,
"volume": 545.0713917632813,
"volume_molar": 7.46021964874451,
"formula_full": "Li4 Ni4 P8 O28",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -313.22226257,
"energy_per_atom": -7.118687785681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.82226257,
"band_gap": 0.0262,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.713000Z",
"spacegroup": 1
},
{
"id": "mp-781673",
"created_at": "2022-09-04T14:40:15.895978Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.301455 0.000000 0.000000\n2.365041 5.273758 0.000000\n0.276657 0.253557 22.210948\nLi Mn B O\n5 10 10 30\ndirect\n0.028416 0.142864 0.813037 Li\n0.773416 0.256893 0.587257 Li\n0.226681 0.743238 0.413247 Li\n0.979882 0.853908 0.187814 Li\n0.575996 0.655683 0.988415 Li\n0.526169 0.135456 0.879979 Mn\n0.276109 0.265713 0.520545 Mn\n0.869907 0.077554 0.325459 Mn\n0.325396 0.525542 0.277117 Mn\n0.929627 0.322788 0.076488 Mn\n0.076383 0.668148 0.922656 Mn\n0.671763 0.475736 0.724982 Mn\n0.128609 0.924124 0.675216 Mn\n0.723695 0.734389 0.479768 Mn\n0.475555 0.864270 0.122389 Mn\n0.576714 0.002399 0.749545 B\n0.223446 0.397968 0.650617 B\n0.826709 0.197519 0.455809 B\n0.376223 0.401364 0.145581 B\n0.972632 0.204043 0.943928 B\n0.020693 0.801069 0.052591 B\n0.627805 0.598047 0.856350 B\n0.172077 0.803085 0.544281 B\n0.776864 0.602287 0.350046 B\n0.425632 0.994295 0.250813 B\n0.004689 0.115219 0.408075 O\n0.407793 0.068247 0.798553 O\n0.483326 0.135006 0.294761 O\n0.010009 0.314327 0.659041 O\n0.621326 0.113583 0.466439 O\n0.177635 0.290599 0.932332 O\n0.791157 0.085075 0.740686 O\n0.349644 0.226549 0.105414 O\n0.943269 0.046435 0.898335 O\n0.393943 0.332926 0.601584 O\n0.202948 0.488188 0.192923 O\n0.797238 0.286969 0.990811 O\n0.268724 0.546123 0.694707 O\n0.862816 0.349887 0.501295 O\n0.423104 0.512824 0.868290 O\n0.573126 0.497035 0.130472 O\n0.140122 0.647385 0.498693 O\n0.740403 0.447698 0.306037 O\n0.193413 0.744508 0.004097 O\n0.802961 0.513900 0.808796 O\n0.604806 0.666986 0.398242 O\n0.074106 0.923939 0.102213 O\n0.661999 0.754288 0.901443 O\n0.204127 0.924135 0.258995 O\n0.796753 0.733969 0.056702 O\n0.377462 0.888758 0.533043 O\n0.987857 0.691744 0.341741 O\n0.530498 0.854353 0.705391 O\n0.599404 0.919880 0.201876 O\n0.995458 0.885851 0.591332 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1344409161848463,
"density_atomic": 0.08856870966277686,
"volume": 620.9868045883373,
"volume_molar": 6.7993999042428745,
"formula_full": "Li5 Mn10 B10 O30",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -449.56917338,
"energy_per_atom": -8.173984970545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.27917338,
"band_gap": 0.0362,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0569399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.303000Z",
"spacegroup": 1
}
]
}