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=-is_stable&page=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12184",
"results": [
{
"id": "mp-1176242",
"created_at": "2022-09-04T14:42:25.623667Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.909811 5.122551 0.000000\n-2.909811 5.122551 0.000000\n0.000000 1.475852 9.633062\nLi Mn Co O\n9 2 5 16\ndirect\n0.377801 0.377801 0.753592 Li\n0.622199 0.622199 0.246408 Li\n0.873402 0.873402 0.754461 Li\n0.870108 0.376933 0.751638 Li\n0.129892 0.623067 0.248362 Li\n0.376933 0.870108 0.751638 Li\n0.623067 0.129892 0.248362 Li\n0.126598 0.126598 0.245539 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.249672 0.750328 0.500000 Co\n0.750328 0.249672 0.500000 Co\n0.750217 0.750217 0.499682 Co\n0.000000 0.000000 0.000000 Co\n0.249783 0.249783 0.500318 Co\n0.202284 0.202284 0.882729 O\n0.439121 0.439121 0.382053 O\n0.694148 0.694148 0.887656 O\n0.693413 0.159915 0.894403 O\n0.937358 0.437353 0.385226 O\n0.159915 0.693413 0.894403 O\n0.437353 0.937358 0.385226 O\n0.938002 0.938002 0.383082 O\n0.560879 0.560879 0.617947 O\n0.797716 0.797716 0.117271 O\n0.061998 0.061998 0.616918 O\n0.062642 0.562647 0.614774 O\n0.306587 0.840085 0.105597 O\n0.562647 0.062642 0.614774 O\n0.840085 0.306587 0.105597 O\n0.305852 0.305852 0.112344 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.180640768560387,
"density_atomic": 0.11143062205093887,
"volume": 287.17420230654074,
"volume_molar": 5.4043858404084535,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.44395612,
"energy_per_atom": -6.54512362875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.92595612,
"band_gap": 1.2492,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.339000Z",
"spacegroup": 12
},
{
"id": "mp-1521578",
"created_at": "2022-09-04T14:42:25.624961Z",
"structure_string": "K1 Ca1 Dy1 Se1 O6\n1.0\n0.000000 -4.027259 -4.027259\n4.027259 0.000000 -4.027259\n4.027259 -4.027259 0.000000\nK Ca Dy Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Se\n0.726217 0.273783 0.273783 O\n0.273783 0.726217 0.726217 O\n0.726217 0.273783 0.726217 O\n0.273783 0.726217 0.273783 O\n0.726217 0.726217 0.273783 O\n0.273783 0.273783 0.726217 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Dy",
"Se",
"O"
],
"chemical_system": "Ca-Dy-K-O-Se",
"density": 5.295948738523813,
"density_atomic": 0.07654931735352591,
"volume": 130.63473778371184,
"volume_molar": 7.867007790792033,
"formula_full": "K1 Ca1 Dy1 Se1 O6",
"formula_reduced": "KCaDySeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.96973107,
"energy_per_atom": -6.496973107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.84773107,
"band_gap": 2.0625000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.756000Z",
"spacegroup": 216
},
{
"id": "mp-561009",
"created_at": "2022-09-04T14:42:25.627087Z",
"structure_string": "K16 U16 W8 O80\n1.0\n29.136468 0.000000 0.000000\n0.000000 8.373141 0.000000\n0.000000 6.214916 9.001962\nK U W O\n16 16 8 80\ndirect\n0.395267 0.983809 0.499502 K\n0.122192 0.983876 0.604883 K\n0.250607 0.959660 0.967096 K\n0.481739 0.950983 0.827306 K\n0.377808 0.983876 0.104883 K\n0.749393 0.040340 0.032904 K\n0.895267 0.016191 0.000498 K\n0.750607 0.040340 0.532904 K\n0.604733 0.016191 0.500498 K\n0.018261 0.950983 0.327306 K\n0.249393 0.959660 0.467096 K\n0.518261 0.049017 0.172694 K\n0.877808 0.016124 0.395117 K\n0.981739 0.049017 0.672694 K\n0.622192 0.016124 0.895117 K\n0.104733 0.983809 0.999502 K\n0.168437 0.456578 0.212528 U\n0.097695 0.517382 0.576165 U\n0.432486 0.500203 0.468161 U\n0.067514 0.500203 0.968161 U\n0.331563 0.456578 0.712528 U\n0.402305 0.517382 0.076165 U\n0.314248 0.467216 0.353665 U\n0.597695 0.482618 0.923835 U\n0.185752 0.467216 0.853665 U\n0.668437 0.543422 0.287472 U\n0.932486 0.499797 0.031839 U\n0.685752 0.532784 0.646335 U\n0.831563 0.543422 0.787472 U\n0.902305 0.482618 0.423835 U\n0.814248 0.532784 0.146335 U\n0.567514 0.499797 0.531839 U\n0.710181 0.630683 0.956657 W\n0.210181 0.369317 0.543343 W\n0.789819 0.630683 0.456657 W\n0.533002 0.579125 0.186816 W\n0.289819 0.369317 0.043343 W\n0.466998 0.420875 0.813184 W\n0.966998 0.579125 0.686816 W\n0.033002 0.420875 0.313184 W\n0.587332 0.748463 0.808526 O\n0.833961 0.810540 0.675990 O\n0.319578 0.472627 0.141008 O\n0.411166 0.484796 0.692020 O\n0.819578 0.527373 0.358992 O\n0.527141 0.425757 0.875691 O\n0.563633 0.768322 0.430219 O\n0.109389 0.511966 0.784489 O\n0.679443 0.800396 0.535037 O\n0.088834 0.484796 0.192020 O\n0.067493 0.769604 0.864799 O\n0.972859 0.425757 0.375691 O\n0.290786 0.115192 0.177487 O\n0.357102 0.487601 0.510288 O\n0.734655 0.596272 0.136947 O\n0.152546 0.435651 0.435542 O\n0.005873 0.476320 0.130183 O\n0.680422 0.527373 0.858992 O\n0.994127 0.523680 0.869817 O\n0.265345 0.403728 0.863053 O\n0.494127 0.476320 0.630183 O\n0.234655 0.403728 0.363053 O\n0.180422 0.472627 0.641008 O\n0.436367 0.231678 0.569781 O\n0.944047 0.427858 0.625069 O\n0.166039 0.189460 0.324010 O\n0.890611 0.488034 0.215511 O\n0.063633 0.231678 0.069781 O\n0.505873 0.523680 0.369817 O\n0.347454 0.435651 0.935542 O\n0.196630 0.731134 0.730089 O\n0.709214 0.884808 0.822513 O\n0.675105 0.277121 0.389654 O\n0.652546 0.564349 0.064458 O\n0.324895 0.722879 0.610346 O\n0.320557 0.199604 0.464963 O\n0.333961 0.189460 0.824010 O\n0.055953 0.572142 0.374931 O\n0.412668 0.251537 0.191474 O\n0.044205 0.167365 0.444709 O\n0.588834 0.515204 0.307980 O\n0.432507 0.769604 0.364799 O\n0.567493 0.230396 0.635201 O\n0.765345 0.596272 0.636947 O\n0.231633 0.455867 0.060886 O\n0.666039 0.810540 0.175990 O\n0.444047 0.572142 0.874931 O\n0.857102 0.512399 0.989712 O\n0.544205 0.832635 0.055291 O\n0.790786 0.884808 0.322513 O\n0.108064 0.780763 0.459976 O\n0.847454 0.564349 0.564458 O\n0.391936 0.780763 0.959976 O\n0.891936 0.219237 0.540024 O\n0.303370 0.731134 0.230089 O\n0.142898 0.487601 0.010288 O\n0.455795 0.167365 0.944709 O\n0.609389 0.488034 0.715511 O\n0.955795 0.832635 0.555291 O\n0.820557 0.800396 0.035037 O\n0.175105 0.722879 0.110346 O\n0.696630 0.268866 0.769911 O\n0.608064 0.219237 0.040024 O\n0.555953 0.427858 0.125069 O\n0.027141 0.574243 0.624309 O\n0.768367 0.544133 0.939114 O\n0.642898 0.512399 0.489712 O\n0.731633 0.544133 0.439114 O\n0.803370 0.268866 0.269911 O\n0.209214 0.115192 0.677487 O\n0.911166 0.515204 0.807980 O\n0.390611 0.511966 0.284489 O\n0.472859 0.574243 0.124309 O\n0.936367 0.768322 0.930219 O\n0.179443 0.199604 0.964963 O\n0.912668 0.748463 0.308526 O\n0.824895 0.277121 0.889654 O\n0.087332 0.251537 0.691474 O\n0.268367 0.455867 0.560886 O\n0.932507 0.230396 0.135201 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"K",
"U",
"W",
"O"
],
"chemical_system": "K-O-U-W",
"density": 5.43244948801416,
"density_atomic": 0.05464101546880562,
"volume": 2196.1524501408217,
"volume_molar": 11.021282654305757,
"formula_full": "K16 U16 W8 O80",
"formula_reduced": "K2U2WO10",
"formula_anonymous": "AB2C2D10",
"energy": -1061.35951713,
"energy_per_atom": -8.84466264275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -970.89551713,
"band_gap": 1.7198000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2250186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.918000Z",
"spacegroup": 14
},
{
"id": "mp-29128",
"created_at": "2022-09-04T14:42:25.627973Z",
"structure_string": "K8 Te16 O36\n1.0\n18.125412 0.000000 0.000000\n0.000000 7.744375 0.000000\n0.000000 2.387742 7.827068\nK Te O\n8 16 36\ndirect\n0.909671 0.871378 0.635483 K\n0.409671 0.128622 0.864517 K\n0.090329 0.128622 0.364517 K\n0.590329 0.871378 0.135483 K\n0.753223 0.158847 0.871204 K\n0.253223 0.841153 0.628796 K\n0.246777 0.841153 0.128796 K\n0.746777 0.158847 0.371204 K\n0.741305 0.623441 0.960025 Te\n0.241305 0.376559 0.539975 Te\n0.258695 0.376559 0.039975 Te\n0.758695 0.623441 0.460025 Te\n0.921655 0.351992 0.653492 Te\n0.421655 0.648008 0.846508 Te\n0.078345 0.648008 0.346508 Te\n0.578345 0.351992 0.153492 Te\n0.907974 0.821995 0.174797 Te\n0.407974 0.178005 0.325203 Te\n0.092026 0.178005 0.825203 Te\n0.592026 0.821995 0.674797 Te\n0.917913 0.398886 0.085563 Te\n0.417913 0.601114 0.414437 Te\n0.082087 0.601114 0.914437 Te\n0.582087 0.398886 0.585563 Te\n0.799136 0.801808 0.015161 O\n0.299136 0.198192 0.484839 O\n0.200864 0.198192 0.984839 O\n0.700864 0.801808 0.515161 O\n0.824415 0.557960 0.649869 O\n0.324415 0.442040 0.850131 O\n0.175585 0.442040 0.350131 O\n0.675585 0.557960 0.149869 O\n0.854248 0.202814 0.592420 O\n0.354248 0.797186 0.907580 O\n0.145752 0.797186 0.407580 O\n0.645752 0.202814 0.092420 O\n0.912571 0.562174 0.262042 O\n0.412571 0.437826 0.237958 O\n0.005639 0.163317 0.672638 O\n0.087429 0.437826 0.737958 O\n0.841172 0.871456 0.332050 O\n0.341172 0.128544 0.167950 O\n0.158828 0.128544 0.667950 O\n0.658828 0.871456 0.832050 O\n0.909553 0.259813 0.900919 O\n0.409553 0.740187 0.599081 O\n0.090447 0.740187 0.099081 O\n0.590447 0.259813 0.400919 O\n0.555272 0.612772 0.417074 O\n0.055272 0.387228 0.082926 O\n0.444728 0.387228 0.582926 O\n0.944728 0.612772 0.917074 O\n0.690816 0.412420 0.578084 O\n0.190816 0.587580 0.921916 O\n0.309184 0.587580 0.421916 O\n0.809184 0.412420 0.078084 O\n0.494361 0.163317 0.172638 O\n0.994361 0.836683 0.327362 O\n0.505639 0.836683 0.827362 O\n0.587429 0.562174 0.762042 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Te",
"O"
],
"chemical_system": "K-O-Te",
"density": 4.428915741031773,
"density_atomic": 0.054610717442190475,
"volume": 1098.6854377717063,
"volume_molar": 11.027397262039061,
"formula_full": "K8 Te16 O36",
"formula_reduced": "K2Te4O9",
"formula_anonymous": "A2B4C9",
"energy": -338.23545257,
"energy_per_atom": -5.637257542833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.50345257,
"band_gap": 2.7177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.621000Z",
"spacegroup": 14
},
{
"id": "mp-756282",
"created_at": "2022-09-04T14:42:25.629421Z",
"structure_string": "V4 Bi4 O12\n1.0\n5.497572 -0.000142 -0.007602\n-0.000149 5.779464 -0.000046\n-0.026524 -0.000062 7.881134\nV Bi O\n4 4 12\ndirect\n0.999997 0.500000 0.499998 V\n0.000001 0.499997 0.999999 V\n0.499994 0.000002 0.500001 V\n0.500002 0.999998 0.000000 V\n0.011907 0.955723 0.748466 Bi\n0.488093 0.455715 0.751534 Bi\n0.511908 0.544285 0.248466 Bi\n0.988094 0.044277 0.251535 Bi\n0.100203 0.468757 0.248082 O\n0.192133 0.199882 0.950845 O\n0.187603 0.199329 0.548227 O\n0.312396 0.699332 0.951772 O\n0.307860 0.699880 0.549151 O\n0.399800 0.968757 0.251917 O\n0.600201 0.031243 0.748083 O\n0.692140 0.300120 0.450849 O\n0.687605 0.300668 0.048228 O\n0.812398 0.800671 0.451773 O\n0.807868 0.800118 0.049155 O\n0.899798 0.531244 0.751918 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 8.167740832711662,
"density_atomic": 0.07987020821763068,
"volume": 250.40625843247983,
"volume_molar": 7.539908677326653,
"formula_full": "V4 Bi4 O12",
"formula_reduced": "VBiO3",
"formula_anonymous": "ABC3",
"energy": -152.82675970000005,
"energy_per_atom": -7.6413379850000025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.7827597,
"band_gap": 0.9777000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.933000Z",
"spacegroup": 62
},
{
"id": "mp-1042545",
"created_at": "2022-09-04T14:42:25.636489Z",
"structure_string": "Ca8 Co24 O56\n1.0\n14.257536 0.000000 0.000000\n0.000000 6.739486 0.000000\n0.000000 2.391680 10.735359\nCa Co O\n8 24 56\ndirect\n0.507282 0.914069 0.736246 Ca\n0.874188 0.662380 0.976743 Ca\n0.374188 0.337620 0.523257 Ca\n0.125812 0.337620 0.023257 Ca\n0.625812 0.662380 0.476743 Ca\n0.992718 0.914069 0.236246 Ca\n0.492718 0.085931 0.263754 Ca\n0.007282 0.085931 0.763754 Ca\n0.862177 0.159886 0.979113 Co\n0.013692 0.601579 0.681618 Co\n0.486308 0.601579 0.181618 Co\n0.986308 0.398421 0.318382 Co\n0.702961 0.502724 0.807642 Co\n0.202961 0.497276 0.692358 Co\n0.297039 0.497276 0.192358 Co\n0.797039 0.502724 0.307642 Co\n0.513692 0.398421 0.818382 Co\n0.145257 0.126921 0.479903 Co\n0.645257 0.873079 0.020097 Co\n0.854743 0.873079 0.520097 Co\n0.362177 0.840114 0.520887 Co\n0.637823 0.159886 0.479113 Co\n0.137823 0.840114 0.020887 Co\n0.354743 0.126921 0.979903 Co\n0.676377 0.368518 0.082626 Co\n0.176377 0.631482 0.417374 Co\n0.323623 0.631482 0.917374 Co\n0.823623 0.368518 0.582626 Co\n0.751969 0.011480 0.247520 Co\n0.251969 0.988520 0.252480 Co\n0.248031 0.988520 0.752480 Co\n0.748031 0.011480 0.747520 Co\n0.978596 0.235020 0.958787 O\n0.478596 0.764980 0.541213 O\n0.021404 0.764980 0.041213 O\n0.521404 0.235020 0.458787 O\n0.845973 0.003490 0.865373 O\n0.345973 0.996510 0.634627 O\n0.154027 0.996510 0.134627 O\n0.654027 0.003490 0.365373 O\n0.846857 0.994383 0.128240 O\n0.346857 0.005617 0.371760 O\n0.153143 0.005617 0.871760 O\n0.653143 0.994383 0.628240 O\n0.287413 0.352293 0.944327 O\n0.787413 0.647707 0.555673 O\n0.712587 0.647707 0.055673 O\n0.212587 0.352293 0.444327 O\n0.351704 0.006313 0.141081 O\n0.851704 0.993687 0.358919 O\n0.648296 0.993687 0.858919 O\n0.148296 0.006313 0.641081 O\n0.336583 0.929195 0.881632 O\n0.430662 0.617261 0.834287 O\n0.836583 0.070805 0.618368 O\n0.163417 0.929195 0.381632 O\n0.478677 0.278065 0.705919 O\n0.978677 0.721935 0.794081 O\n0.521323 0.721935 0.294081 O\n0.021323 0.278065 0.205919 O\n0.470507 0.204230 0.949230 O\n0.970507 0.795770 0.550770 O\n0.529493 0.795770 0.050770 O\n0.029493 0.204230 0.449230 O\n0.900953 0.581896 0.212022 O\n0.400953 0.418104 0.287978 O\n0.099047 0.418104 0.787978 O\n0.599047 0.581896 0.712022 O\n0.755777 0.304317 0.213141 O\n0.255777 0.695683 0.286859 O\n0.244223 0.695683 0.786859 O\n0.744223 0.304317 0.713141 O\n0.716293 0.372920 0.455917 O\n0.216293 0.627080 0.044083 O\n0.283707 0.627080 0.544083 O\n0.783707 0.372920 0.955917 O\n0.732603 0.728167 0.285374 O\n0.232603 0.271833 0.214626 O\n0.267397 0.271833 0.714626 O\n0.767397 0.728167 0.785374 O\n0.885499 0.418093 0.426263 O\n0.385499 0.581907 0.073737 O\n0.114501 0.581907 0.573737 O\n0.614501 0.418093 0.926263 O\n0.069338 0.617261 0.334287 O\n0.569338 0.382739 0.165713 O\n0.930662 0.382739 0.665713 O\n0.663417 0.070805 0.118368 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.235259139562128,
"density_atomic": 0.08530899930551415,
"volume": 1031.5441596595062,
"volume_molar": 7.05920923821075,
"formula_full": "Ca8 Co24 O56",
"formula_reduced": "CaCo3O7",
"formula_anonymous": "AB3C7",
"energy": -586.3650609,
"energy_per_atom": -6.663239328409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.5810609,
"band_gap": 0.2475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9997642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.112000Z",
"spacegroup": 14
},
{
"id": "mp-736223",
"created_at": "2022-09-04T14:42:25.638513Z",
"structure_string": "Cs8 In4 Cl20 O4\n1.0\n7.858277 0.000000 0.000000\n0.000000 11.072233 0.000000\n0.000000 0.000000 14.479639\nCs In Cl O\n8 4 20 4\ndirect\n0.671423 0.994074 0.861991 Cs\n0.828577 0.505926 0.361991 Cs\n0.328577 0.494074 0.138009 Cs\n0.171423 0.005926 0.638009 Cs\n0.328577 0.005926 0.138009 Cs\n0.171423 0.494074 0.638009 Cs\n0.671423 0.505926 0.861991 Cs\n0.828577 0.994074 0.361991 Cs\n0.721445 0.250000 0.611755 In\n0.778555 0.250000 0.111755 In\n0.278555 0.750000 0.388245 In\n0.221445 0.750000 0.888245 In\n0.419943 0.250000 0.711538 Cl\n0.080057 0.250000 0.211538 Cl\n0.580057 0.750000 0.288462 Cl\n0.919943 0.750000 0.788462 Cl\n0.895444 0.250000 0.753222 Cl\n0.604556 0.250000 0.253222 Cl\n0.104556 0.750000 0.246778 Cl\n0.395444 0.750000 0.746778 Cl\n0.954898 0.250000 0.495078 Cl\n0.545102 0.250000 0.995078 Cl\n0.045102 0.750000 0.504922 Cl\n0.454898 0.750000 0.004922 Cl\n0.681555 0.024417 0.601298 Cl\n0.818445 0.475583 0.101298 Cl\n0.318445 0.524417 0.398702 Cl\n0.181555 0.975583 0.898702 Cl\n0.318445 0.975583 0.398702 Cl\n0.181555 0.524417 0.898702 Cl\n0.681555 0.475583 0.601298 Cl\n0.818445 0.024417 0.101298 Cl\n0.469272 0.250000 0.546885 O\n0.030728 0.250000 0.046885 O\n0.530728 0.750000 0.453115 O\n0.969272 0.750000 0.953115 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"In",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-In-O",
"density": 3.025658873526713,
"density_atomic": 0.028574735342600986,
"volume": 1259.8541882671077,
"volume_molar": 21.0750534967224,
"formula_full": "Cs8 In4 Cl20 O4",
"formula_reduced": "Cs2InCl5O",
"formula_anonymous": "ABC2D5",
"energy": -120.19960071,
"energy_per_atom": -3.3388777975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.45160071,
"band_gap": 0.8455000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0428674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.805000Z",
"spacegroup": 62
},
{
"id": "mp-707940",
"created_at": "2022-09-04T14:42:25.639353Z",
"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n4.189610 5.808965 0.000000\n-4.189610 5.808965 0.000000\n0.000000 4.646350 11.959709\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.235236 0.764764 0.250000 Zr\n0.764764 0.235236 0.750000 Zr\n0.707983 0.935812 0.211312 Cd\n0.064188 0.292017 0.288688 Cd\n0.292017 0.064188 0.788688 Cd\n0.935812 0.707983 0.711312 Cd\n0.646744 0.461078 0.357779 H\n0.538922 0.353256 0.142221 H\n0.353256 0.538922 0.642221 H\n0.461078 0.646744 0.857779 H\n0.734729 0.344999 0.466948 H\n0.655001 0.265271 0.033052 H\n0.265271 0.655001 0.533052 H\n0.344999 0.734729 0.966948 H\n0.904799 0.566660 0.103508 H\n0.433340 0.095201 0.396492 H\n0.095201 0.433340 0.896492 H\n0.566660 0.904799 0.603508 H\n0.887211 0.350423 0.110742 H\n0.649577 0.112789 0.389258 H\n0.112789 0.649577 0.889258 H\n0.350423 0.887211 0.610742 H\n0.631155 0.817636 0.047982 H\n0.182364 0.368845 0.452018 H\n0.368845 0.182364 0.952018 H\n0.817636 0.631155 0.547982 H\n0.825899 0.904514 0.980218 H\n0.095486 0.174101 0.519782 H\n0.174101 0.095486 0.019782 H\n0.904514 0.825899 0.480218 H\n0.728910 0.330130 0.393350 O\n0.669870 0.271090 0.106650 O\n0.271090 0.669870 0.606650 O\n0.330130 0.728910 0.893350 O\n0.578643 0.028143 0.374657 O\n0.971857 0.421357 0.125343 O\n0.421357 0.971857 0.625343 O\n0.028143 0.578643 0.874657 O\n0.766152 0.822864 0.052505 O\n0.177136 0.233848 0.447495 O\n0.233848 0.177136 0.947495 O\n0.822864 0.766152 0.552505 O\n0.043074 0.976258 0.142523 F\n0.023742 0.956926 0.357477 F\n0.956926 0.023742 0.857477 F\n0.976258 0.043074 0.642523 F\n0.963381 0.666678 0.285680 F\n0.333322 0.036619 0.214320 F\n0.036619 0.333322 0.714320 F\n0.666678 0.963381 0.785680 F\n0.538631 0.676800 0.273376 F\n0.323200 0.461369 0.226624 F\n0.461369 0.323200 0.726624 F\n0.676800 0.538631 0.773376 F\n0.226970 0.597178 0.419350 F\n0.402822 0.773030 0.080650 F\n0.773030 0.402822 0.580650 F\n0.597178 0.226970 0.919350 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Zr",
"Cd",
"H",
"O",
"F"
],
"chemical_system": "Cd-F-H-O-Zr",
"density": 3.2867962098473242,
"density_atomic": 0.0996334176751973,
"volume": 582.1340003519572,
"volume_molar": 6.044298088450649,
"formula_full": "Zr2 Cd4 H24 O12 F16",
"formula_reduced": "ZrCd2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
"energy": -308.70650526000003,
"energy_per_atom": -5.322525952758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.07050526,
"band_gap": 4.654,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.843000Z",
"spacegroup": 15
},
{
"id": "mp-1215137",
"created_at": "2022-09-04T14:42:25.641511Z",
"structure_string": "C1 S30\n1.0\n18.506862 7.808994 0.000000\n-18.506862 7.808994 0.000000\n0.000000 0.649913 16.441843\nC S\n1 30\ndirect\n0.000000 0.000000 0.000000 C\n0.525785 0.474488 0.266038 S\n0.474215 0.525512 0.733962 S\n0.460762 0.262735 0.537299 S\n0.525512 0.474215 0.733962 S\n0.539238 0.737265 0.462701 S\n0.474488 0.525785 0.266038 S\n0.254666 0.526116 0.459893 S\n0.737265 0.539238 0.462701 S\n0.745334 0.473884 0.540107 S\n0.262735 0.460762 0.537299 S\n0.473884 0.745334 0.540107 S\n0.526116 0.254666 0.459893 S\n0.004979 0.316938 0.499692 S\n0.995021 0.683062 0.500308 S\n0.342690 0.535283 0.000091 S\n0.683062 0.995021 0.500308 S\n0.657310 0.464717 0.999909 S\n0.316938 0.004979 0.499692 S\n0.499753 0.000084 0.313480 S\n0.464717 0.657310 0.999909 S\n0.500247 0.999916 0.686520 S\n0.535283 0.342690 0.000091 S\n0.999916 0.500247 0.686520 S\n0.000084 0.499753 0.313480 S\n0.997768 0.997768 0.094491 S\n0.002232 0.002232 0.905509 S\n0.967822 0.153800 0.998514 S\n0.032178 0.846200 0.001486 S\n0.153800 0.967822 0.998514 S\n0.846200 0.032178 0.001486 S\n",
"nsites": 31,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 0.34031583885015854,
"density_atomic": 0.0065230893237029465,
"volume": 4752.349456162637,
"volume_molar": 92.3203785990995,
"formula_full": "C1 S30",
"formula_reduced": "CS30",
"formula_anonymous": "AB30",
"energy": -110.33343573,
"energy_per_atom": -3.5591430880645163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.24343573,
"band_gap": 0.0192000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.1871924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.153000Z",
"spacegroup": 12
},
{
"id": "mp-1195615",
"created_at": "2022-09-04T14:42:25.650382Z",
"structure_string": "Na12 B24 Cl4 O40\n1.0\n7.489563 0.000000 0.000000\n0.000000 10.005898 0.000000\n0.000000 0.000000 12.894285\nNa B Cl O\n12 24 4 40\ndirect\n0.552700 0.709178 0.257103 Na\n0.947300 0.290822 0.757103 Na\n0.052700 0.790822 0.742897 Na\n0.447300 0.209178 0.242897 Na\n0.025202 0.758916 0.245748 Na\n0.474798 0.241084 0.745748 Na\n0.525202 0.741084 0.754252 Na\n0.974798 0.258916 0.254252 Na\n0.868993 0.503363 0.057622 Na\n0.631007 0.496637 0.557622 Na\n0.368993 0.996637 0.942378 Na\n0.131007 0.003363 0.442378 Na\n0.748857 0.998963 0.256206 B\n0.751143 0.001037 0.756206 B\n0.248857 0.501037 0.743794 B\n0.251143 0.498963 0.243794 B\n0.976828 0.233528 0.980923 B\n0.523172 0.766472 0.480923 B\n0.476828 0.266472 0.019077 B\n0.023172 0.733528 0.519077 B\n0.248396 0.631126 0.910376 B\n0.251604 0.368874 0.410376 B\n0.748396 0.868874 0.089624 B\n0.751604 0.131126 0.589624 B\n0.885992 0.001834 0.933874 B\n0.614008 0.998166 0.433874 B\n0.385992 0.498166 0.066126 B\n0.114008 0.501834 0.566126 B\n0.983404 0.769630 0.976004 B\n0.516596 0.230370 0.476004 B\n0.483404 0.730370 0.023996 B\n0.016596 0.269630 0.523996 B\n0.239753 0.370495 0.911517 B\n0.260247 0.629505 0.411517 B\n0.739753 0.129505 0.088483 B\n0.760247 0.870495 0.588483 B\n0.819104 0.516469 0.279644 Cl\n0.680896 0.483531 0.779644 Cl\n0.319104 0.983531 0.720356 Cl\n0.180896 0.016469 0.220356 Cl\n0.814878 0.000100 0.044798 O\n0.685122 0.999900 0.544798 O\n0.314878 0.499900 0.955202 O\n0.185122 0.500100 0.455202 O\n0.871365 0.761375 0.060973 O\n0.628635 0.238625 0.560974 O\n0.371365 0.738625 0.939026 O\n0.128635 0.261375 0.439026 O\n0.863913 0.238720 0.065478 O\n0.636087 0.761280 0.565478 O\n0.363913 0.261280 0.934522 O\n0.136087 0.738720 0.434522 O\n0.751838 0.878323 0.204193 O\n0.748162 0.121677 0.704193 O\n0.251838 0.621677 0.795807 O\n0.248162 0.378323 0.295807 O\n0.728307 0.117668 0.202580 O\n0.771693 0.882332 0.702580 O\n0.228307 0.382332 0.797420 O\n0.271693 0.617668 0.297420 O\n0.002816 0.884629 0.919137 O\n0.497184 0.115371 0.419137 O\n0.502816 0.615371 0.080863 O\n0.997184 0.384629 0.580863 O\n0.764898 0.001773 0.362030 O\n0.735102 0.998227 0.862030 O\n0.264898 0.498227 0.637970 O\n0.235102 0.501773 0.137970 O\n0.992705 0.123123 0.918691 O\n0.507295 0.876877 0.418691 O\n0.492705 0.376877 0.081309 O\n0.007295 0.623123 0.581309 O\n0.068898 0.653629 0.949546 O\n0.431102 0.346371 0.449546 O\n0.568898 0.846371 0.050454 O\n0.931102 0.153629 0.550454 O\n0.063822 0.350215 0.957478 O\n0.436178 0.649785 0.457478 O\n0.563822 0.149785 0.042522 O\n0.936178 0.850215 0.542522 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Na-O",
"density": 2.2634331433432244,
"density_atomic": 0.0827904364749282,
"volume": 966.2951834325303,
"volume_molar": 7.273957012925897,
"formula_full": "Na12 B24 Cl4 O40",
"formula_reduced": "Na3B6ClO10",
"formula_anonymous": "AB3C6D10",
"energy": -598.688454,
"energy_per_atom": -7.483605675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.752454,
"band_gap": 5.1851,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.164000Z",
"spacegroup": 19
},
{
"id": "mp-758487",
"created_at": "2022-09-04T14:42:25.650616Z",
"structure_string": "Li8 Mn4 Ni10 O24\n1.0\n2.485590 -4.341973 -0.029877\n7.661239 4.385726 0.000000\n-0.839813 1.467033 9.588702\nLi Mn Ni O\n8 4 10 24\ndirect\n0.246739 0.086359 0.994016 Li\n0.751617 0.075883 0.506683 Li\n0.493820 0.416039 0.751204 Li\n0.751518 0.415872 0.506873 Li\n0.253261 0.586359 0.505984 Li\n0.748383 0.575883 0.993317 Li\n0.006180 0.916039 0.748796 Li\n0.748482 0.915872 0.993127 Li\n0.998966 0.254563 0.747540 Mn\n0.501309 0.250534 0.247265 Mn\n0.998691 0.750534 0.252735 Mn\n0.501034 0.754563 0.752460 Mn\n0.001133 0.079962 0.253518 Ni\n0.497925 0.082834 0.747365 Ni\n0.261022 0.249150 0.504897 Ni\n0.004748 0.418332 0.248697 Ni\n0.743543 0.259333 0.993741 Ni\n0.002075 0.582834 0.752635 Ni\n0.498867 0.579962 0.246482 Ni\n0.238978 0.749150 0.995103 Ni\n0.756457 0.759333 0.506259 Ni\n0.495252 0.918332 0.251303 Ni\n0.140273 0.099766 0.637739 O\n0.388437 0.099362 0.364748 O\n0.368894 0.232284 0.859099 O\n0.130155 0.240077 0.138335 O\n0.617718 0.097184 0.130893 O\n0.857403 0.101036 0.865286 O\n0.121166 0.403791 0.628946 O\n0.646951 0.245807 0.627748 O\n0.386658 0.405842 0.367007 O\n0.868027 0.249119 0.364035 O\n0.624677 0.408709 0.134295 O\n0.878071 0.412469 0.858014 O\n0.111563 0.599362 0.135252 O\n0.359727 0.599766 0.862261 O\n0.131106 0.732284 0.640901 O\n0.642597 0.601036 0.634714 O\n0.369845 0.740077 0.361665 O\n0.882282 0.597184 0.369107 O\n0.113342 0.905842 0.132993 O\n0.853049 0.745807 0.872252 O\n0.631973 0.749119 0.135965 O\n0.378834 0.903791 0.871054 O\n0.621929 0.912469 0.641986 O\n0.875323 0.908709 0.365705 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.891547026366288,
"density_atomic": 0.10873448380061404,
"volume": 423.04886538432464,
"volume_molar": 5.53839090370151,
"formula_full": "Li8 Mn4 Ni10 O24",
"formula_reduced": "Li4Mn2Ni5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -303.25874897,
"energy_per_atom": -6.592581499347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.68874897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.850000Z",
"spacegroup": 4
},
{
"id": "mp-1222620",
"created_at": "2022-09-04T14:42:25.659886Z",
"structure_string": "Li4 Mn1 Co2 Ni1 O8\n1.0\n1.476992 4.947411 0.000000\n-1.476992 4.947411 0.000000\n0.000000 1.851838 9.956909\nLi Mn Co Ni O\n4 1 2 1 8\ndirect\n0.997198 0.997198 0.003683 Li\n0.500180 0.500180 0.246840 Li\n0.996972 0.996972 0.487242 Li\n0.503807 0.503807 0.757908 Li\n0.250253 0.250253 0.624107 Mn\n0.745907 0.745907 0.885756 Co\n0.251858 0.251858 0.134163 Co\n0.752228 0.752228 0.371463 Ni\n0.871145 0.871145 0.183006 O\n0.364549 0.364549 0.451001 O\n0.856346 0.856346 0.685882 O\n0.365106 0.365106 0.937368 O\n0.640339 0.640339 0.570591 O\n0.137643 0.137643 0.803121 O\n0.635049 0.635049 0.054936 O\n0.131421 0.131421 0.302933 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.419139858638724,
"density_atomic": 0.10995356518616396,
"volume": 145.51597279187965,
"volume_molar": 5.476985443631435,
"formula_full": "Li4 Mn1 Co2 Ni1 O8",
"formula_reduced": "Li4MnCo2NiO8",
"formula_anonymous": "ABC2D4E8",
"energy": -104.60362652,
"energy_per_atom": -6.5377266575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.62262652,
"band_gap": 0.8306999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0369305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.950000Z",
"spacegroup": 8
}
]
}