HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=160",
"results": [
{
"id": "mp-667471",
"created_at": "2022-09-04T14:42:09.517216Z",
"structure_string": "K8 B40 O64\n1.0\n8.276062 0.000000 0.000000\n0.000000 12.390262 0.000000\n0.000000 0.000000 17.183232\nK B O\n8 40 64\ndirect\n0.553495 0.090005 0.802842 K\n0.446505 0.909995 0.197158 K\n0.053495 0.090005 0.697158 K\n0.946505 0.909995 0.302842 K\n0.946505 0.590005 0.802842 K\n0.446505 0.590005 0.697158 K\n0.053495 0.409995 0.197158 K\n0.553495 0.409995 0.302842 K\n0.541706 0.073258 0.554981 B\n0.427140 0.779045 0.985128 B\n0.776886 0.446450 0.487453 B\n0.700182 0.861645 0.989845 B\n0.299818 0.361645 0.510155 B\n0.694145 0.232253 0.200986 B\n0.927140 0.779045 0.514872 B\n0.694145 0.267747 0.700986 B\n0.223114 0.946450 0.012547 B\n0.723114 0.553550 0.987453 B\n0.700182 0.638355 0.489845 B\n0.458294 0.926741 0.445019 B\n0.299818 0.138355 0.010155 B\n0.541706 0.426741 0.054981 B\n0.072860 0.220955 0.485128 B\n0.427140 0.720955 0.485128 B\n0.799818 0.138355 0.489845 B\n0.958294 0.926741 0.054981 B\n0.799818 0.361645 0.989845 B\n0.276886 0.053550 0.512547 B\n0.194145 0.267747 0.799014 B\n0.041706 0.426741 0.445019 B\n0.276886 0.446450 0.012547 B\n0.958294 0.573259 0.554981 B\n0.723114 0.946450 0.487453 B\n0.200182 0.638355 0.010155 B\n0.200182 0.861645 0.510155 B\n0.041706 0.073258 0.945019 B\n0.194145 0.232253 0.299014 B\n0.776886 0.053550 0.987453 B\n0.305855 0.767747 0.799014 B\n0.305855 0.732253 0.299014 B\n0.805855 0.767747 0.700986 B\n0.927140 0.720955 0.014872 B\n0.072860 0.279045 0.985128 B\n0.572860 0.279045 0.514872 B\n0.572860 0.220955 0.014872 B\n0.223114 0.553550 0.512547 B\n0.805855 0.732253 0.200986 B\n0.458294 0.573259 0.945019 B\n0.830267 0.860488 0.509369 O\n0.591767 0.780105 0.990500 O\n0.877660 0.479143 0.554660 O\n0.730028 0.683846 0.677980 O\n0.230028 0.683846 0.822020 O\n0.393804 0.656842 0.273175 O\n0.887332 0.089047 0.923580 O\n0.908233 0.219895 0.490500 O\n0.908233 0.280105 0.990500 O\n0.122340 0.520857 0.445340 O\n0.269972 0.183846 0.822020 O\n0.362527 0.667200 0.978909 O\n0.677666 0.539732 0.462143 O\n0.830267 0.639512 0.009369 O\n0.091767 0.780105 0.509500 O\n0.177666 0.539732 0.037857 O\n0.862527 0.667200 0.521091 O\n0.169733 0.139512 0.490631 O\n0.606196 0.343158 0.726825 O\n0.606196 0.156842 0.226825 O\n0.112668 0.589047 0.576420 O\n0.677666 0.960268 0.962143 O\n0.377660 0.479143 0.945340 O\n0.322334 0.039732 0.037857 O\n0.622340 0.979143 0.554660 O\n0.893804 0.656842 0.226825 O\n0.362527 0.832800 0.478909 O\n0.877660 0.020857 0.054660 O\n0.137473 0.167200 0.978909 O\n0.669733 0.139512 0.009369 O\n0.393804 0.843158 0.773175 O\n0.612668 0.910953 0.423580 O\n0.169733 0.360488 0.990631 O\n0.893804 0.843158 0.726825 O\n0.106196 0.343158 0.773175 O\n0.322334 0.460268 0.537857 O\n0.106196 0.156842 0.273175 O\n0.769972 0.183846 0.677980 O\n0.269972 0.316154 0.322020 O\n0.177666 0.960268 0.537857 O\n0.862527 0.832800 0.021091 O\n0.377660 0.020857 0.445340 O\n0.408233 0.219895 0.009500 O\n0.387332 0.089047 0.576420 O\n0.122340 0.979143 0.945340 O\n0.637473 0.332800 0.021091 O\n0.091767 0.719895 0.009500 O\n0.769972 0.316154 0.177980 O\n0.822334 0.039732 0.462143 O\n0.330267 0.639512 0.490631 O\n0.612668 0.589047 0.923580 O\n0.408233 0.280105 0.509500 O\n0.669733 0.360488 0.509369 O\n0.730028 0.816154 0.177980 O\n0.230028 0.816154 0.322020 O\n0.137473 0.332800 0.478909 O\n0.622340 0.520857 0.054660 O\n0.330267 0.860488 0.990631 O\n0.387332 0.410953 0.076420 O\n0.822334 0.460268 0.962143 O\n0.112668 0.910953 0.076420 O\n0.887332 0.410953 0.423580 O\n0.591767 0.719895 0.490500 O\n0.637473 0.167200 0.521091 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 1.667300971598911,
"density_atomic": 0.06356366695325796,
"volume": 1762.0128820189066,
"volume_molar": 9.474187139688507,
"formula_full": "K8 B40 O64",
"formula_reduced": "KB5O8",
"formula_anonymous": "AB5C8",
"energy": -878.5228749199999,
"energy_per_atom": -7.843954240357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.55487492,
"band_gap": 4.0342,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.240000Z",
"spacegroup": 61
},
{
"id": "mp-1244955",
"created_at": "2022-09-04T14:44:52.642959Z",
"structure_string": "Ti68 O34\n1.0\n11.545023 -0.077513 -0.067583\n-0.086170 11.067035 0.420481\n-0.070591 0.412645 10.923484\nTi O\n68 34\ndirect\n0.000315 0.908953 0.490628 Ti\n0.629850 0.779003 0.616201 Ti\n0.930563 0.602584 0.293710 Ti\n0.998241 0.427608 0.958435 Ti\n0.050327 0.177790 0.922795 Ti\n0.455483 0.290693 0.163338 Ti\n0.188019 0.222931 0.182099 Ti\n0.163234 0.972089 0.032373 Ti\n0.352572 0.866357 0.300801 Ti\n0.595673 0.671701 0.004156 Ti\n0.813212 0.853133 0.344045 Ti\n0.448493 0.599647 0.210118 Ti\n0.429468 0.100570 0.356362 Ti\n0.230205 0.741472 0.134950 Ti\n0.172066 0.314840 0.656012 Ti\n0.375059 0.995932 0.789005 Ti\n0.406385 0.840271 -0.000136 Ti\n0.228221 0.790593 0.848778 Ti\n0.935584 0.330105 0.731833 Ti\n0.819130 0.098388 0.838731 Ti\n0.055243 0.668546 0.989886 Ti\n0.342495 0.118618 0.013383 Ti\n0.128088 0.029567 0.324290 Ti\n0.359177 0.601408 0.964370 Ti\n0.065797 0.294010 0.407135 Ti\n0.612331 0.934729 0.906765 Ti\n0.772811 0.838479 0.084030 Ti\n0.978988 0.138797 0.581881 Ti\n0.946562 0.375124 0.197912 Ti\n0.693851 0.532462 0.556553 Ti\n0.908758 0.154365 0.111264 Ti\n0.385308 0.900677 0.555781 Ti\n0.407474 0.373078 0.910125 Ti\n0.465386 0.679803 0.463071 Ti\n0.052920 0.530231 0.543237 Ti\n0.632852 0.196022 0.440475 Ti\n0.685387 0.383828 0.143155 Ti\n0.218744 0.432342 0.073833 Ti\n0.559767 0.037347 0.647636 Ti\n0.656486 0.090085 0.202851 Ti\n0.213625 0.523092 0.326047 Ti\n0.539288 0.426852 0.408284 Ti\n0.693280 0.634231 0.252332 Ti\n0.177313 0.516805 0.812141 Ti\n0.821285 0.589154 0.034328 Ti\n0.040688 0.720686 0.736637 Ti\n0.997451 0.851244 0.181200 Ti\n0.321403 0.330623 0.435221 Ti\n0.561655 0.194032 0.917133 Ti\n0.873987 0.119606 0.352006 Ti\n0.404968 0.236682 0.675356 Ti\n0.462878 0.761401 0.778747 Ti\n0.976845 0.895997 0.901987 Ti\n0.631601 0.519755 0.809697 Ti\n0.788384 0.982698 0.571979 Ti\n0.248988 0.691304 0.617684 Ti\n0.836018 0.374654 0.417623 Ti\n0.138578 0.019236 0.762025 Ti\n0.240374 0.110450 0.538317 Ti\n0.761684 0.768134 0.815850 Ti\n0.131189 0.738437 0.380622 Ti\n0.561527 0.835905 0.179726 Ti\n0.868848 0.706158 0.552217 Ti\n0.795416 0.331871 0.926116 Ti\n0.431879 0.514000 0.678942 Ti\n0.876234 0.559485 0.786997 Ti\n0.598760 0.936891 0.420486 Ti\n0.679078 0.264554 0.694808 Ti\n0.177496 0.417230 0.490370 O\n0.971162 0.541777 0.113399 O\n0.741016 0.644046 0.685892 O\n0.052952 0.281921 0.067089 O\n0.066214 0.194476 0.739172 O\n0.555602 0.344437 0.013372 O\n0.649473 0.093784 0.794147 O\n0.987133 0.015102 0.041287 O\n0.171434 0.877523 0.234108 O\n0.308614 0.376919 0.756064 O\n0.209252 0.200586 0.367466 O\n0.286105 0.575291 0.148394 O\n0.099300 0.008565 0.590628 O\n0.302240 0.764467 0.456019 O\n0.678407 0.356527 0.512836 O\n0.835768 0.177601 0.673844 O\n0.497191 0.973692 0.262214 O\n0.293711 0.289970 0.024122 O\n0.123756 0.396886 0.239816 O\n0.349685 0.142256 0.191277 O\n0.464398 0.019836 0.952150 O\n0.796045 0.920175 0.902252 O\n0.065391 0.728361 0.552747 O\n0.324059 0.636641 0.779356 O\n0.471194 0.272089 0.355268 O\n0.289415 0.993199 0.415790 O\n0.435925 0.379575 0.561192 O\n0.597857 0.591049 0.394220 O\n0.775505 0.415750 0.737293 O\n0.959199 0.967248 0.312232 O\n0.921816 0.763867 0.044735 O\n0.873662 0.540406 0.473995 O\n0.654462 0.971710 0.082471 O\n0.384507 0.518562 0.371269 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.5267370074769175,
"density_atomic": 0.07319381881858388,
"volume": 1393.5602984838692,
"volume_molar": 8.227663014723015,
"formula_full": "Ti68 O34",
"formula_reduced": "Ti2O",
"formula_anonymous": "AB2",
"energy": -878.4296557599998,
"energy_per_atom": -8.61205544862745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.07165576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9224675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.336000Z",
"spacegroup": 1
},
{
"id": "mp-1205188",
"created_at": "2022-09-04T14:40:10.224968Z",
"structure_string": "Nd18 C18 O72\n1.0\n6.293013 -10.899817 0.000000\n6.293013 10.899817 0.000000\n0.000000 0.000000 9.933100\nNd C O\n18 18 72\ndirect\n0.120174 0.890392 0.251946 Nd\n0.770218 0.879826 0.251946 Nd\n0.109608 0.229782 0.251946 Nd\n0.120174 0.890392 0.748054 Nd\n0.770218 0.879826 0.748054 Nd\n0.109608 0.229782 0.748054 Nd\n0.437719 0.220116 0.242545 Nd\n0.782397 0.562281 0.242545 Nd\n0.779884 0.217603 0.242545 Nd\n0.437719 0.220116 0.757455 Nd\n0.782397 0.562281 0.757455 Nd\n0.779884 0.217603 0.757455 Nd\n0.100741 0.553163 0.253207 Nd\n0.452422 0.899259 0.253207 Nd\n0.446837 0.547578 0.253207 Nd\n0.100741 0.553163 0.746793 Nd\n0.452422 0.899259 0.746793 Nd\n0.446837 0.547578 0.746793 Nd\n0.645563 0.139384 0.500000 C\n0.493821 0.354437 0.500000 C\n0.860616 0.506179 0.500000 C\n0.191887 0.163148 0.500000 C\n0.971260 0.808113 0.500000 C\n0.836852 0.028740 0.500000 C\n0.171680 0.701497 0.500000 C\n0.529816 0.828320 0.500000 C\n0.298503 0.470184 0.500000 C\n0.577364 0.131089 0.000000 C\n0.553725 0.422636 0.000000 C\n0.868911 0.446275 0.000000 C\n0.312185 0.841792 0.000000 C\n0.529606 0.687815 0.000000 C\n0.158208 0.470394 0.000000 C\n0.199530 0.032778 0.000000 C\n0.833248 0.800470 0.000000 C\n0.967222 0.166752 0.000000 C\n0.750402 0.239936 0.500000 O\n0.489534 0.249598 0.500000 O\n0.760064 0.510466 0.500000 O\n0.596133 0.089964 0.385836 O\n0.493831 0.403867 0.385836 O\n0.910036 0.506169 0.385836 O\n0.596133 0.089964 0.614164 O\n0.493831 0.403867 0.614164 O\n0.910036 0.506169 0.614164 O\n0.093487 0.172972 0.500000 O\n0.079485 0.906513 0.500000 O\n0.827028 0.920515 0.500000 O\n0.238813 0.160717 0.385115 O\n0.921905 0.761187 0.385115 O\n0.839283 0.078095 0.385115 O\n0.238813 0.160717 0.614885 O\n0.921905 0.761187 0.614885 O\n0.839283 0.078095 0.614885 O\n0.160775 0.592988 0.500000 O\n0.432213 0.839225 0.500000 O\n0.407012 0.567787 0.500000 O\n0.174677 0.751200 0.385472 O\n0.576523 0.825323 0.385472 O\n0.248800 0.423477 0.385472 O\n0.174677 0.751200 0.614528 O\n0.576523 0.825323 0.614528 O\n0.248800 0.423477 0.614528 O\n0.695947 0.191065 0.000000 O\n0.495118 0.304053 0.000000 O\n0.808935 0.504882 0.000000 O\n0.519177 0.101525 0.886150 O\n0.582347 0.480823 0.886150 O\n0.898475 0.417653 0.886150 O\n0.519177 0.101525 0.113850 O\n0.582347 0.480823 0.113850 O\n0.898475 0.417653 0.113850 O\n0.419259 0.849337 0.000000 O\n0.430079 0.580741 0.000000 O\n0.150663 0.569921 0.000000 O\n0.262404 0.839624 0.885651 O\n0.577220 0.737596 0.885651 O\n0.160376 0.422780 0.885651 O\n0.262404 0.839624 0.114349 O\n0.577220 0.737596 0.114349 O\n0.160376 0.422780 0.114349 O\n0.099738 0.926882 0.000000 O\n0.827144 0.900262 0.000000 O\n0.073118 0.172856 0.000000 O\n0.248125 0.082320 0.886070 O\n0.834194 0.751875 0.886070 O\n0.917680 0.165806 0.886070 O\n0.248125 0.082320 0.113930 O\n0.834194 0.751875 0.113930 O\n0.917680 0.165806 0.113930 O\n0.000000 0.000000 0.245862 O\n0.000000 0.000000 0.754138 O\n0.666667 0.333333 0.252661 O\n0.666667 0.333333 0.747339 O\n0.333333 0.666667 0.249394 O\n0.333333 0.666667 0.750606 O\n0.004745 0.673469 0.191662 O\n0.668724 0.995255 0.191662 O\n0.326531 0.331276 0.191662 O\n0.004745 0.673469 0.808338 O\n0.668724 0.995255 0.808338 O\n0.326531 0.331276 0.808338 O\n0.995202 0.335797 0.306524 O\n0.340595 0.004798 0.306524 O\n0.664203 0.659405 0.306524 O\n0.995202 0.335797 0.693476 O\n0.340595 0.004798 0.693476 O\n0.664203 0.659405 0.693476 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Nd",
"C",
"O"
],
"chemical_system": "C-Nd-O",
"density": 4.831093829404018,
"density_atomic": 0.07925581143496975,
"volume": 1362.6760996399005,
"volume_molar": 7.598358594740061,
"formula_full": "Nd18 C18 O72",
"formula_reduced": "NdCO4",
"formula_anonymous": "ABC4",
"energy": -878.3423597100001,
"energy_per_atom": -8.132799626944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -828.87835971,
"band_gap": 0.1465,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0248103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.043000Z",
"spacegroup": 174
},
{
"id": "mp-1201399",
"created_at": "2022-09-04T14:46:12.584303Z",
"structure_string": "Sm18 C18 O72\n1.0\n6.188111 -10.718123 0.000000\n6.188111 10.718123 0.000000\n0.000000 0.000000 9.821997\nSm C O\n18 18 72\ndirect\n0.785030 0.221788 0.760066 Sm\n0.436758 0.214970 0.760066 Sm\n0.778212 0.563242 0.760066 Sm\n0.785030 0.221788 0.239934 Sm\n0.436758 0.214970 0.239934 Sm\n0.778212 0.563242 0.239934 Sm\n0.451120 0.555546 0.743263 Sm\n0.104426 0.548880 0.743263 Sm\n0.444454 0.895574 0.743263 Sm\n0.451120 0.555546 0.256737 Sm\n0.104426 0.548880 0.256737 Sm\n0.444454 0.895574 0.256737 Sm\n0.770090 0.891230 0.743656 Sm\n0.121139 0.229910 0.743656 Sm\n0.108770 0.878861 0.743656 Sm\n0.770090 0.891230 0.256344 Sm\n0.121139 0.229910 0.256344 Sm\n0.108770 0.878861 0.256344 Sm\n0.313704 0.470513 0.000000 C\n0.156810 0.686296 0.000000 C\n0.529487 0.843190 0.000000 C\n0.869592 0.424054 0.000000 C\n0.554461 0.130408 0.000000 C\n0.575946 0.445539 0.000000 C\n0.830258 0.029042 0.000000 C\n0.198785 0.169742 0.000000 C\n0.970958 0.801215 0.000000 C\n0.537194 0.781693 0.500000 C\n0.244499 0.462806 0.500000 C\n0.218307 0.755501 0.500000 C\n0.903796 0.795661 0.500000 C\n0.891865 0.096204 0.500000 C\n0.204339 0.108135 0.500000 C\n0.868643 0.354421 0.500000 C\n0.485778 0.131357 0.500000 C\n0.645579 0.514222 0.500000 C\n0.421300 0.573337 0.000000 O\n0.152038 0.578700 0.000000 O\n0.426663 0.847962 0.000000 O\n0.264231 0.421819 0.884238 O\n0.157587 0.735769 0.884238 O\n0.578181 0.842413 0.884238 O\n0.264231 0.421819 0.115762 O\n0.157587 0.735769 0.115762 O\n0.578181 0.842413 0.115762 O\n0.807576 0.303063 0.000000 O\n0.495487 0.192424 0.000000 O\n0.696937 0.504513 0.000000 O\n0.582893 0.100513 0.884733 O\n0.517620 0.417107 0.884733 O\n0.899487 0.482380 0.884733 O\n0.582893 0.100513 0.115267 O\n0.517620 0.417107 0.115267 O\n0.899487 0.482380 0.115267 O\n0.825521 0.922107 0.000000 O\n0.096586 0.174479 0.000000 O\n0.077893 0.903414 0.000000 O\n0.830375 0.078980 0.884863 O\n0.248605 0.169625 0.884863 O\n0.921020 0.751395 0.884863 O\n0.830375 0.078980 0.115137 O\n0.248605 0.169625 0.115137 O\n0.921020 0.751395 0.115137 O\n0.364816 0.529150 0.500000 O\n0.164334 0.635184 0.500000 O\n0.470850 0.835666 0.500000 O\n0.570265 0.755258 0.614602 O\n0.184993 0.429735 0.614602 O\n0.244742 0.815007 0.614602 O\n0.570265 0.755258 0.385398 O\n0.184993 0.429735 0.385398 O\n0.244742 0.815007 0.385398 O\n0.827099 0.975094 0.500000 O\n0.147995 0.172901 0.500000 O\n0.024906 0.852005 0.500000 O\n0.845223 0.768453 0.615100 O\n0.923230 0.154777 0.615100 O\n0.231547 0.076770 0.615100 O\n0.845223 0.768453 0.384900 O\n0.923230 0.154777 0.384900 O\n0.231547 0.076770 0.384900 O\n0.765122 0.248342 0.500000 O\n0.483220 0.234878 0.500000 O\n0.751658 0.516780 0.500000 O\n0.918591 0.404452 0.614932 O\n0.485860 0.081409 0.614932 O\n0.595548 0.514140 0.614932 O\n0.918591 0.404452 0.385068 O\n0.485860 0.081409 0.385068 O\n0.595548 0.514140 0.385068 O\n0.666667 0.333333 0.741600 O\n0.666667 0.333333 0.258400 O\n0.333333 0.666667 0.753472 O\n0.333333 0.666667 0.246528 O\n0.000000 0.000000 0.756373 O\n0.000000 0.000000 0.243627 O\n0.343977 0.336054 0.691511 O\n0.992077 0.656023 0.691511 O\n0.663946 0.007923 0.691511 O\n0.343977 0.336054 0.308489 O\n0.992077 0.656023 0.308489 O\n0.663946 0.007923 0.308489 O\n0.668261 0.675773 0.806373 O\n0.007512 0.331739 0.806373 O\n0.324227 0.992488 0.806373 O\n0.668261 0.675773 0.193627 O\n0.007512 0.331739 0.193627 O\n0.324227 0.992488 0.193627 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Sm",
"C",
"O"
],
"chemical_system": "C-O-Sm",
"density": 5.1931466534119295,
"density_atomic": 0.08289286126629165,
"volume": 1302.8866219619583,
"volume_molar": 7.264969103496131,
"formula_full": "Sm18 C18 O72",
"formula_reduced": "SmCO4",
"formula_anonymous": "ABC4",
"energy": -878.2999736700002,
"energy_per_atom": -8.132407163611113,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -828.83597367,
"band_gap": 0.102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9982042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.523000Z",
"spacegroup": 174
},
{
"id": "mp-1246452",
"created_at": "2022-09-04T14:48:02.447752Z",
"structure_string": "B24 C24 N56\n1.0\n8.213213 0.000000 0.000000\n0.000000 14.470777 0.000000\n0.000000 0.000000 17.852298\nB C N\n24 24 56\ndirect\n0.384347 0.631301 0.145883 B\n0.115653 0.368699 0.645883 B\n0.884347 0.868699 0.854117 B\n0.615653 0.131301 0.354117 B\n0.342884 0.650671 0.302950 B\n0.157116 0.349329 0.802950 B\n0.842884 0.849329 0.697050 B\n0.657116 0.150671 0.197050 B\n0.396214 0.508666 0.199051 B\n0.103786 0.491334 0.699051 B\n0.896214 0.991334 0.800949 B\n0.603786 0.008666 0.300949 B\n0.566276 0.595921 0.281626 B\n0.933724 0.404079 0.781626 B\n0.066276 0.904079 0.718374 B\n0.433724 0.095921 0.218374 B\n0.503305 0.639327 0.825834 B\n0.996695 0.360673 0.325834 B\n0.003305 0.860673 0.174166 B\n0.496695 0.139327 0.674166 B\n0.513276 0.615163 0.425756 B\n0.986724 0.384837 0.925756 B\n0.013276 0.884837 0.574244 B\n0.486724 0.115163 0.074244 B\n0.070391 0.923910 0.438090 C\n0.429609 0.076090 0.938090 C\n0.570391 0.576090 0.561910 C\n0.929609 0.423910 0.061910 C\n0.605477 0.990718 0.443445 C\n0.894523 0.009282 0.943445 C\n0.105477 0.509282 0.556555 C\n0.394523 0.490718 0.056555 C\n0.272172 0.404069 0.287375 C\n0.227828 0.595931 0.787375 C\n0.772172 0.095931 0.712625 C\n0.727828 0.904069 0.212625 C\n0.700256 0.739995 0.890136 C\n0.799744 0.260005 0.390136 C\n0.200256 0.760005 0.109864 C\n0.299744 0.239995 0.609864 C\n0.117435 0.751840 0.277803 C\n0.382565 0.248160 0.777803 C\n0.617435 0.748160 0.722197 C\n0.882565 0.251840 0.222197 C\n0.814523 0.505044 0.289836 C\n0.685477 0.494956 0.789836 C\n0.314523 0.994956 0.710164 C\n0.185477 0.005044 0.210164 C\n0.550449 0.603555 0.493988 N\n0.949551 0.396445 0.993988 N\n0.050449 0.896445 0.506012 N\n0.449551 0.103555 0.006012 N\n0.088547 0.949849 0.376036 N\n0.411453 0.050151 0.876036 N\n0.588547 0.550151 0.623964 N\n0.911453 0.449849 0.123964 N\n0.620445 0.951312 0.500291 N\n0.879555 0.048688 0.000291 N\n0.120445 0.548688 0.499709 N\n0.379555 0.451312 0.999709 N\n0.587496 0.035743 0.378755 N\n0.912504 0.964257 0.878755 N\n0.087496 0.464257 0.621245 N\n0.412504 0.535743 0.121245 N\n0.366609 0.426327 0.235729 N\n0.133391 0.573673 0.735729 N\n0.866609 0.073673 0.764271 N\n0.633391 0.926327 0.264271 N\n0.180276 0.378676 0.335402 N\n0.319724 0.621324 0.835402 N\n0.680276 0.121324 0.664598 N\n0.819724 0.878676 0.164598 N\n0.318193 0.706874 0.110515 N\n0.181807 0.293126 0.610514 N\n0.818193 0.793126 0.889486 N\n0.681807 0.206874 0.389485 N\n0.582687 0.690245 0.892465 N\n0.917313 0.309755 0.392465 N\n0.082687 0.809755 0.107535 N\n0.417313 0.190245 0.607535 N\n0.026746 0.800946 0.244367 N\n0.473254 0.199054 0.744367 N\n0.526746 0.699054 0.755633 N\n0.973254 0.300946 0.255633 N\n0.208763 0.703956 0.318228 N\n0.291237 0.296044 0.818228 N\n0.708763 0.796044 0.681772 N\n0.791237 0.203956 0.181772 N\n0.712701 0.558849 0.261251 N\n0.787299 0.441151 0.761251 N\n0.212701 0.941151 0.738749 N\n0.287299 0.058849 0.238749 N\n0.588224 0.546790 0.815257 N\n0.911776 0.453210 0.315257 N\n0.088224 0.953210 0.184743 N\n0.411776 0.046790 0.684743 N\n0.480981 0.623025 0.349950 N\n0.019019 0.376975 0.849950 N\n0.980981 0.876975 0.650050 N\n0.519019 0.123025 0.150050 N\n0.413812 0.610688 0.229377 N\n0.086188 0.389312 0.729377 N\n0.913812 0.889312 0.770623 N\n0.586188 0.110688 0.270623 N\n",
"nsites": 104,
"nelements": 3,
"elements": [
"B",
"C",
"N"
],
"chemical_system": "B-C-N",
"density": 1.0425227888766218,
"density_atomic": 0.04901559453360788,
"volume": 2121.7737128270815,
"volume_molar": 12.286173037992791,
"formula_full": "B24 C24 N56",
"formula_reduced": "B3C3N7",
"formula_anonymous": "A3B3C7",
"energy": -878.2133841,
"energy_per_atom": -8.4443594625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -857.9973841,
"band_gap": 3.5977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.777000Z",
"spacegroup": 19
},
{
"id": "mp-1200004",
"created_at": "2022-09-04T14:40:00.763066Z",
"structure_string": "Ho18 C18 O72\n1.0\n6.018957 -10.425140 0.000000\n6.018957 10.425140 0.000000\n0.000000 0.000000 9.654049\nHo C O\n18 18 72\ndirect\n0.230821 0.117977 0.261199 Ho\n0.887155 0.769179 0.261199 Ho\n0.882023 0.112845 0.261199 Ho\n0.230821 0.117977 0.738801 Ho\n0.887155 0.769179 0.738801 Ho\n0.882023 0.112845 0.738801 Ho\n0.563130 0.786600 0.242783 Ho\n0.223471 0.436870 0.242783 Ho\n0.213400 0.776529 0.242783 Ho\n0.563130 0.786600 0.757217 Ho\n0.223471 0.436870 0.757217 Ho\n0.213400 0.776529 0.757217 Ho\n0.544140 0.101742 0.242794 Ho\n0.557602 0.455860 0.242794 Ho\n0.898258 0.442398 0.242794 Ho\n0.544140 0.101742 0.757206 Ho\n0.557602 0.455860 0.757206 Ho\n0.898258 0.442398 0.757206 Ho\n0.508881 0.650684 0.500000 C\n0.141803 0.491119 0.500000 C\n0.349316 0.858197 0.500000 C\n0.113976 0.203540 0.500000 C\n0.089564 0.886024 0.500000 C\n0.796460 0.910436 0.500000 C\n0.468064 0.160078 0.500000 C\n0.692013 0.531936 0.500000 C\n0.839922 0.307987 0.500000 C\n0.421775 0.871546 0.000000 C\n0.449771 0.578225 0.000000 C\n0.128454 0.550229 0.000000 C\n0.775336 0.237534 0.000000 C\n0.462199 0.224664 0.000000 C\n0.762466 0.537801 0.000000 C\n0.182561 0.200779 0.000000 C\n0.018218 0.817439 0.000000 C\n0.799221 0.981782 0.000000 C\n0.516366 0.762331 0.500000 O\n0.245965 0.483634 0.500000 O\n0.237669 0.754035 0.500000 O\n0.507310 0.599802 0.382015 O\n0.092492 0.492690 0.382015 O\n0.400198 0.907508 0.382015 O\n0.507310 0.599802 0.617985 O\n0.092492 0.492690 0.617985 O\n0.400198 0.907508 0.617985 O\n0.176084 0.141253 0.500000 O\n0.965168 0.823916 0.500000 O\n0.858747 0.034832 0.500000 O\n0.149403 0.915984 0.382821 O\n0.766581 0.850597 0.382821 O\n0.084016 0.233419 0.382821 O\n0.149403 0.915984 0.617179 O\n0.766581 0.850597 0.617179 O\n0.084016 0.233419 0.617179 O\n0.572923 0.155069 0.500000 O\n0.582145 0.427077 0.500000 O\n0.844931 0.417855 0.500000 O\n0.416897 0.159962 0.382841 O\n0.743065 0.583103 0.382841 O\n0.840038 0.256935 0.382841 O\n0.416897 0.159962 0.617159 O\n0.743065 0.583103 0.617159 O\n0.840038 0.256935 0.617159 O\n0.505635 0.701853 0.000000 O\n0.196219 0.494365 0.000000 O\n0.298147 0.803781 0.000000 O\n0.483059 0.905354 0.116422 O\n0.422296 0.516941 0.116422 O\n0.094646 0.577704 0.116422 O\n0.483059 0.905354 0.883578 O\n0.422296 0.516941 0.883578 O\n0.094646 0.577704 0.883578 O\n0.517047 0.155272 0.000000 O\n0.638225 0.482953 0.000000 O\n0.844728 0.361775 0.000000 O\n0.741968 0.177629 0.117138 O\n0.435662 0.258032 0.117138 O\n0.822371 0.564338 0.117138 O\n0.741968 0.177629 0.882862 O\n0.435662 0.258032 0.882862 O\n0.822371 0.564338 0.882862 O\n0.184945 0.094376 0.000000 O\n0.909430 0.815055 0.000000 O\n0.905624 0.090570 0.000000 O\n0.182615 0.251931 0.117136 O\n0.069317 0.817385 0.117136 O\n0.748069 0.930683 0.117136 O\n0.182615 0.251931 0.882864 O\n0.069317 0.817385 0.882864 O\n0.748069 0.930683 0.882864 O\n0.000000 0.000000 0.243650 O\n0.000000 0.000000 0.756350 O\n0.333333 0.666667 0.249543 O\n0.333333 0.666667 0.750457 O\n0.666667 0.333333 0.255951 O\n0.666667 0.333333 0.744049 O\n0.674946 0.679083 0.192274 O\n0.004137 0.325054 0.192274 O\n0.320917 0.995863 0.192274 O\n0.674946 0.679083 0.807726 O\n0.004137 0.325054 0.807726 O\n0.320917 0.995863 0.807726 O\n0.659292 0.002995 0.305873 O\n0.343703 0.340708 0.305873 O\n0.997005 0.656297 0.305873 O\n0.659292 0.002995 0.694127 O\n0.343703 0.340708 0.694127 O\n0.997005 0.656297 0.694127 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ho",
"C",
"O"
],
"chemical_system": "C-Ho-O",
"density": 5.944090186348684,
"density_atomic": 0.08914174358107502,
"volume": 1211.5535961193452,
"volume_molar": 6.755691013069339,
"formula_full": "Ho18 C18 O72",
"formula_reduced": "HoCO4",
"formula_anonymous": "ABC4",
"energy": -877.9947067300001,
"energy_per_atom": -8.12958061787037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -828.53070673,
"band_gap": 0.1253000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0002575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.229000Z",
"spacegroup": 174
},
{
"id": "mp-1245206",
"created_at": "2022-09-04T14:45:12.162023Z",
"structure_string": "Ti68 O34\n1.0\n11.263686 -0.108584 -0.586945\n-0.113425 11.381717 0.066657\n-0.608413 0.049945 10.986270\nTi O\n68 34\ndirect\n0.170053 0.751033 0.600201 Ti\n0.631339 0.352507 0.922724 Ti\n0.945313 0.693971 0.484267 Ti\n0.820239 0.307908 0.433798 Ti\n0.022147 0.228375 0.601455 Ti\n0.635445 0.137489 0.800443 Ti\n0.068876 0.882622 0.352499 Ti\n0.085032 0.429556 0.917676 Ti\n0.146436 0.019454 0.568636 Ti\n0.387487 0.012892 0.697613 Ti\n0.765863 0.535967 0.382990 Ti\n0.871697 0.912391 0.489828 Ti\n0.592082 0.268345 0.205387 Ti\n0.833263 0.103126 0.613586 Ti\n0.357155 0.589675 0.673839 Ti\n0.031888 0.655399 0.784340 Ti\n0.818021 0.391857 0.167975 Ti\n0.387047 0.856599 0.419433 Ti\n0.565192 0.578734 0.825789 Ti\n0.969792 0.127016 0.360729 Ti\n0.865607 0.256196 0.960316 Ti\n0.240006 0.651501 0.937219 Ti\n0.849791 0.938636 0.246649 Ti\n0.838059 0.523605 0.930883 Ti\n0.013165 0.437868 0.405480 Ti\n0.423635 0.034435 0.151065 Ti\n0.626675 0.821494 0.197329 Ti\n0.035831 0.897519 0.738097 Ti\n0.989635 0.070174 0.086722 Ti\n0.526999 0.927722 0.925113 Ti\n0.793812 0.322317 0.721153 Ti\n0.197040 0.221876 0.448967 Ti\n0.432071 0.285187 0.642839 Ti\n0.226918 0.959266 0.960936 Ti\n0.137966 0.478941 0.648524 Ti\n0.672902 0.078430 0.367992 Ti\n0.665968 0.575303 0.138236 Ti\n0.403645 0.141167 0.908715 Ti\n0.541965 0.777407 0.698002 Ti\n0.450948 0.447290 0.083815 Ti\n0.224511 0.470496 0.155670 Ti\n0.428736 0.100331 0.443674 Ti\n0.522057 0.399893 0.387648 Ti\n0.802686 0.760013 0.689666 Ti\n0.338582 0.798509 0.797880 Ti\n0.172047 0.663068 0.362205 Ti\n0.487019 0.692881 0.010660 Ti\n0.720775 0.049402 0.050708 Ti\n0.809803 0.974375 0.832537 Ti\n0.359077 0.393235 0.845199 Ti\n0.001234 0.859831 0.985647 Ti\n0.592947 0.494492 0.606508 Ti\n0.269934 0.454765 0.438521 Ti\n0.348272 0.262868 0.263388 Ti\n0.039529 0.106255 0.852529 Ti\n0.671094 0.737633 0.454274 Ti\n0.060487 0.283468 0.174513 Ti\n0.229695 0.208168 0.730355 Ti\n0.199942 0.063397 0.231910 Ti\n0.626899 0.225397 0.554377 Ti\n0.476236 0.619190 0.275691 Ti\n0.602315 0.966225 0.573482 Ti\n0.052707 0.635289 0.054378 Ti\n0.738343 0.786104 0.977995 Ti\n0.877183 0.521813 0.624383 Ti\n0.237647 0.228270 0.034573 Ti\n0.873231 0.699672 0.209850 Ti\n0.328122 0.796938 0.147033 Ti\n0.167294 0.785255 0.045249 O\n0.273495 0.408703 0.995149 O\n0.691451 0.457197 0.796086 O\n0.934667 0.587731 0.338811 O\n0.465287 0.455896 0.718030 O\n0.678282 0.991963 0.211302 O\n0.129919 0.596001 0.208942 O\n0.336379 0.711918 0.314556 O\n0.493677 0.138973 0.279923 O\n0.223874 0.905944 0.694387 O\n0.353005 0.609847 0.097903 O\n0.976015 0.391894 0.581054 O\n0.134558 0.052187 0.391296 O\n0.241317 0.603125 0.534786 O\n0.475238 0.874695 0.090977 O\n0.304901 0.135738 0.576339 O\n0.698787 0.201588 0.983744 O\n0.917906 0.388814 0.849575 O\n0.860625 0.617103 0.772775 O\n0.503047 0.260360 0.828907 O\n0.646742 0.264914 0.383884 O\n0.895860 0.711439 0.026140 O\n0.156374 0.351539 0.777567 O\n0.522022 0.114312 0.636652 O\n0.934060 0.309025 0.289728 O\n0.857976 0.926680 0.669997 O\n0.635467 0.398409 0.096082 O\n0.587708 0.570022 0.429899 O\n0.047583 0.226092 0.990093 O\n0.219606 0.836926 0.452811 O\n0.679922 0.618806 0.965768 O\n0.365500 0.451375 0.291907 O\n0.736565 0.408546 0.555455 O\n0.528855 0.803645 0.515444 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.492401782626564,
"density_atomic": 0.07263864492121783,
"volume": 1404.2112171919894,
"volume_molar": 8.290546673236365,
"formula_full": "Ti68 O34",
"formula_reduced": "Ti2O",
"formula_anonymous": "AB2",
"energy": -877.81219127,
"energy_per_atom": -8.606001875196078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -854.45419127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0078529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.134000Z",
"spacegroup": 1
},
{
"id": "mp-558757",
"created_at": "2022-09-04T14:46:02.337725Z",
"structure_string": "La8 Cu12 Mo18 O72\n1.0\n7.488369 -10.592681 0.000000\n7.488369 10.592681 0.000000\n-7.495521 0.000000 10.587621\nLa Cu Mo O\n8 12 18 72\ndirect\n0.454438 0.402713 0.947727 La\n0.947727 0.454438 0.402713 La\n0.902713 0.954438 0.447727 La\n0.954438 0.447727 0.902713 La\n0.447727 0.902713 0.954438 La\n0.009844 0.009844 0.009844 La\n0.402713 0.947727 0.454438 La\n0.509844 0.509844 0.509844 La\n0.331182 0.399349 0.641326 Cu\n0.064950 0.271365 0.509229 Cu\n0.831182 0.141326 0.899349 Cu\n0.399349 0.641326 0.331182 Cu\n0.009229 0.771365 0.564950 Cu\n0.509229 0.064950 0.271365 Cu\n0.641326 0.331182 0.399349 Cu\n0.564950 0.009229 0.771365 Cu\n0.771365 0.564950 0.009229 Cu\n0.271365 0.509229 0.064950 Cu\n0.141326 0.899349 0.831182 Cu\n0.899349 0.831182 0.141326 Cu\n0.583583 0.329044 0.696323 Mo\n0.829044 0.083583 0.196323 Mo\n0.504288 0.756577 0.202027 Mo\n0.656582 0.703059 0.910168 Mo\n0.202027 0.504288 0.756577 Mo\n0.910168 0.656582 0.703059 Mo\n0.256577 0.004288 0.702027 Mo\n0.156582 0.410168 0.203059 Mo\n0.703059 0.910168 0.656582 Mo\n0.083583 0.196323 0.829044 Mo\n0.329044 0.696323 0.583583 Mo\n0.756577 0.202027 0.504288 Mo\n0.702027 0.256577 0.004288 Mo\n0.196323 0.829044 0.083583 Mo\n0.696323 0.583583 0.329044 Mo\n0.410168 0.203059 0.156582 Mo\n0.004288 0.702027 0.256577 Mo\n0.203059 0.156582 0.410168 Mo\n0.429124 0.591253 0.075679 O\n0.109996 0.097562 0.246606 O\n0.609996 0.746606 0.597562 O\n0.135191 0.666714 0.040304 O\n0.125534 0.469891 0.841851 O\n0.746606 0.597562 0.609996 O\n0.782498 0.316679 0.169074 O\n0.292437 0.959766 0.826445 O\n0.792437 0.326445 0.459766 O\n0.341851 0.969891 0.625534 O\n0.074294 0.867388 0.075181 O\n0.575679 0.091253 0.929124 O\n0.469891 0.841851 0.125534 O\n0.097562 0.246606 0.109996 O\n0.540304 0.166714 0.635191 O\n0.471585 0.092441 0.130442 O\n0.630442 0.592441 0.971585 O\n0.932191 0.243134 0.333198 O\n0.571198 0.781262 0.934309 O\n0.826445 0.292437 0.959766 O\n0.432191 0.833198 0.743134 O\n0.324437 0.481659 0.321269 O\n0.666714 0.040304 0.135191 O\n0.934309 0.571198 0.781262 O\n0.635191 0.540304 0.166714 O\n0.575181 0.367388 0.574294 O\n0.092441 0.130442 0.471585 O\n0.040304 0.135191 0.666714 O\n0.959766 0.826445 0.292437 O\n0.075181 0.074294 0.867388 O\n0.816679 0.282498 0.669074 O\n0.743134 0.432191 0.833198 O\n0.326445 0.459766 0.792437 O\n0.434309 0.281262 0.071198 O\n0.833198 0.743134 0.432191 O\n0.973424 0.242724 0.853486 O\n0.473424 0.353486 0.742724 O\n0.246606 0.109996 0.097562 O\n0.282498 0.669074 0.816679 O\n0.781262 0.934309 0.571198 O\n0.169074 0.782498 0.316679 O\n0.574294 0.575181 0.367388 O\n0.075679 0.429124 0.591253 O\n0.166714 0.635191 0.540304 O\n0.742724 0.473424 0.353486 O\n0.853486 0.973424 0.242724 O\n0.969891 0.625534 0.341851 O\n0.592441 0.971585 0.630442 O\n0.841851 0.125534 0.469891 O\n0.242724 0.853486 0.973424 O\n0.367388 0.574294 0.575181 O\n0.481659 0.321269 0.324437 O\n0.130442 0.471585 0.092441 O\n0.316679 0.169074 0.782498 O\n0.929124 0.575679 0.091253 O\n0.071198 0.434309 0.281262 O\n0.459766 0.792437 0.326445 O\n0.625534 0.341851 0.969891 O\n0.597562 0.609996 0.746606 O\n0.867388 0.075181 0.074294 O\n0.971585 0.630442 0.592441 O\n0.353486 0.742724 0.473424 O\n0.091253 0.929124 0.575679 O\n0.821269 0.981659 0.824437 O\n0.333198 0.932191 0.243134 O\n0.321269 0.324437 0.481659 O\n0.281262 0.071198 0.434309 O\n0.824437 0.821269 0.981659 O\n0.243134 0.333198 0.932191 O\n0.669074 0.816679 0.282498 O\n0.591253 0.075679 0.429124 O\n0.981659 0.824437 0.821269 O\n",
"nsites": 110,
"nelements": 4,
"elements": [
"La",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-La-Mo-O",
"density": 4.698567592896253,
"density_atomic": 0.06548942426412666,
"volume": 1679.660513678619,
"volume_molar": 9.195592765805953,
"formula_full": "La8 Cu12 Mo18 O72",
"formula_reduced": "La4Cu6(MoO4)9",
"formula_anonymous": "A4B6C9D36",
"energy": -877.7351852400001,
"energy_per_atom": -7.979410774909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.63518524,
"band_gap": 1.4495999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.201000Z",
"spacegroup": 161
},
{
"id": "mp-559608",
"created_at": "2022-09-04T14:39:36.724433Z",
"structure_string": "K12 Nd4 Si28 O68\n1.0\n8.183876 -14.174890 0.000000\n8.183876 14.174890 0.000000\n0.000000 0.000000 7.279780\nK Nd Si O\n12 4 28 68\ndirect\n0.366113 0.904727 0.467751 K\n0.242974 0.003964 0.122201 K\n0.757026 0.996036 0.877799 K\n0.904727 0.538614 0.532249 K\n0.239010 0.242974 0.877799 K\n0.760990 0.757026 0.122201 K\n0.996036 0.239010 0.122201 K\n0.095273 0.461386 0.467751 K\n0.633887 0.095273 0.532249 K\n0.538614 0.633887 0.467751 K\n0.461386 0.366113 0.532249 K\n0.003964 0.760990 0.877799 K\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.619610 0.906400 0.301694 Si\n0.748261 0.208727 0.978929 Si\n0.208727 0.460466 0.021071 Si\n0.093600 0.713210 0.301694 Si\n0.713210 0.619610 0.698306 Si\n0.539534 0.748261 0.021071 Si\n0.692925 0.525681 0.325765 Si\n0.307075 0.474319 0.674235 Si\n0.991910 0.156054 0.621821 Si\n0.791273 0.539534 0.978929 Si\n0.333333 0.666667 0.133430 Si\n0.525681 0.832756 0.674235 Si\n0.286790 0.380390 0.301694 Si\n0.666667 0.333333 0.423836 Si\n0.843946 0.835856 0.621821 Si\n0.835856 0.991910 0.378179 Si\n0.167244 0.692925 0.674235 Si\n0.156054 0.164144 0.378179 Si\n0.460466 0.251739 0.978929 Si\n0.333333 0.666667 0.576164 Si\n0.832756 0.307075 0.325765 Si\n0.474319 0.167244 0.325765 Si\n0.251739 0.791273 0.021071 Si\n0.906400 0.286790 0.698306 Si\n0.666667 0.333333 0.866570 Si\n0.380390 0.093600 0.698306 Si\n0.164144 0.008090 0.621821 Si\n0.008090 0.843946 0.378179 Si\n0.590763 0.228036 0.352873 O\n0.374940 0.156253 0.873381 O\n0.362727 0.590763 0.647127 O\n0.070399 0.181421 0.456256 O\n0.251318 0.270157 0.362053 O\n0.744683 0.306164 0.935663 O\n0.343752 0.885126 0.081846 O\n0.571055 0.830645 0.472713 O\n0.018839 0.748682 0.362053 O\n0.818579 0.888978 0.456256 O\n0.114874 0.458626 0.081846 O\n0.255317 0.693836 0.064337 O\n0.843747 0.218687 0.873381 O\n0.110734 0.980482 0.816386 O\n0.933147 0.378693 0.240753 O\n0.561481 0.255317 0.935663 O\n0.559249 0.770630 0.799674 O\n0.440751 0.229370 0.200326 O\n0.929601 0.818579 0.543744 O\n0.869748 0.889266 0.816386 O\n0.211381 0.440751 0.799674 O\n0.039392 0.603170 0.255503 O\n0.270157 0.018839 0.637947 O\n0.111022 0.929601 0.456256 O\n0.445546 0.066853 0.240753 O\n0.788619 0.559249 0.200326 O\n0.656248 0.114874 0.918154 O\n0.771964 0.362727 0.352873 O\n0.889266 0.019518 0.183614 O\n0.740410 0.571055 0.527287 O\n0.436222 0.039392 0.744497 O\n0.306164 0.561481 0.064337 O\n0.458626 0.343752 0.918154 O\n0.428945 0.169355 0.527287 O\n0.228036 0.637273 0.647127 O\n0.830645 0.259590 0.527287 O\n0.066853 0.621307 0.759247 O\n0.960608 0.396830 0.744497 O\n0.229370 0.788619 0.799674 O\n0.554454 0.933147 0.759247 O\n0.218687 0.374940 0.126619 O\n0.181421 0.111022 0.543744 O\n0.169355 0.740410 0.472713 O\n0.637273 0.409237 0.352873 O\n0.980482 0.869748 0.183614 O\n0.541374 0.656248 0.081846 O\n0.259590 0.428945 0.472713 O\n0.396830 0.436222 0.255503 O\n0.019518 0.130252 0.816386 O\n0.885126 0.541374 0.918154 O\n0.729843 0.981161 0.362053 O\n0.770630 0.211381 0.200326 O\n0.378693 0.445546 0.759247 O\n0.438519 0.744683 0.064337 O\n0.333333 0.666667 0.355231 O\n0.409237 0.771964 0.647127 O\n0.156253 0.781313 0.126619 O\n0.781313 0.625060 0.873381 O\n0.130252 0.110734 0.183614 O\n0.563778 0.960608 0.255503 O\n0.666667 0.333333 0.644769 O\n0.621307 0.554454 0.240753 O\n0.625060 0.843747 0.126619 O\n0.693836 0.438519 0.935663 O\n0.981161 0.251318 0.637947 O\n0.888978 0.070399 0.543744 O\n0.603170 0.563778 0.744497 O\n0.748682 0.729843 0.637947 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"Nd",
"Si",
"O"
],
"chemical_system": "K-Nd-O-Si",
"density": 2.871305737128273,
"density_atomic": 0.06631183322515258,
"volume": 1688.9896501536857,
"volume_molar": 9.081547692329153,
"formula_full": "K12 Nd4 Si28 O68",
"formula_reduced": "K3NdSi7O17",
"formula_anonymous": "AB3C7D17",
"energy": -877.51106863,
"energy_per_atom": -7.834920255625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -830.79506863,
"band_gap": 4.713500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.359986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.638000Z",
"spacegroup": 147
},
{
"id": "mp-1196391",
"created_at": "2022-09-04T14:47:38.716222Z",
"structure_string": "Er18 C18 O72\n1.0\n5.991910 -10.378292 0.000000\n5.991910 10.378292 0.000000\n0.000000 0.000000 9.599185\nEr C O\n18 18 72\ndirect\n0.435779 0.215430 0.738728 Er\n0.779652 0.564221 0.738728 Er\n0.784570 0.220348 0.738728 Er\n0.435779 0.215430 0.261272 Er\n0.779652 0.564221 0.261272 Er\n0.784570 0.220348 0.261272 Er\n0.103485 0.545237 0.757484 Er\n0.441751 0.896515 0.757484 Er\n0.454763 0.558249 0.757484 Er\n0.103485 0.545237 0.242516 Er\n0.441751 0.896515 0.242516 Er\n0.454763 0.558249 0.242516 Er\n0.123716 0.232267 0.757255 Er\n0.108551 0.876284 0.757255 Er\n0.767733 0.891449 0.757255 Er\n0.123716 0.232267 0.242745 Er\n0.108551 0.876284 0.242745 Er\n0.767733 0.891449 0.242745 Er\n0.157130 0.680485 0.500000 C\n0.523355 0.842870 0.500000 C\n0.319515 0.476645 0.500000 C\n0.553602 0.130141 0.500000 C\n0.576538 0.446398 0.500000 C\n0.869859 0.423462 0.500000 C\n0.198418 0.174934 0.500000 C\n0.976516 0.801582 0.500000 C\n0.825066 0.023484 0.500000 C\n0.246144 0.462812 0.000000 C\n0.216668 0.753856 0.000000 C\n0.537188 0.783332 0.000000 C\n0.892268 0.097124 0.000000 C\n0.204856 0.107732 0.000000 C\n0.902876 0.795144 0.000000 C\n0.484225 0.132785 0.000000 C\n0.648560 0.515775 0.000000 C\n0.867215 0.351440 0.000000 C\n0.151740 0.569159 0.500000 O\n0.417419 0.848260 0.500000 O\n0.430841 0.582581 0.500000 O\n0.157369 0.731020 0.618831 O\n0.573652 0.842631 0.618831 O\n0.268980 0.426348 0.618831 O\n0.157369 0.731020 0.381169 O\n0.573652 0.842631 0.381169 O\n0.268980 0.426348 0.381169 O\n0.492772 0.194300 0.500000 O\n0.701528 0.507228 0.500000 O\n0.805700 0.298472 0.500000 O\n0.516246 0.417178 0.618077 O\n0.900931 0.483754 0.618077 O\n0.582822 0.099069 0.618077 O\n0.516246 0.417178 0.381923 O\n0.900931 0.483754 0.381923 O\n0.582822 0.099069 0.381923 O\n0.091793 0.177728 0.500000 O\n0.085935 0.908207 0.500000 O\n0.822272 0.914065 0.500000 O\n0.250702 0.176254 0.617816 O\n0.925552 0.749298 0.617816 O\n0.823746 0.074448 0.617816 O\n0.250702 0.176254 0.382184 O\n0.925552 0.749298 0.382184 O\n0.823746 0.074448 0.382184 O\n0.162832 0.629927 0.000000 O\n0.467095 0.837168 0.000000 O\n0.370073 0.532905 0.000000 O\n0.184336 0.427538 0.882881 O\n0.243202 0.815664 0.882881 O\n0.572462 0.756798 0.882881 O\n0.184336 0.427538 0.117119 O\n0.243202 0.815664 0.117119 O\n0.572462 0.756798 0.117119 O\n0.147784 0.175824 0.000000 O\n0.028040 0.852216 0.000000 O\n0.824176 0.971960 0.000000 O\n0.924872 0.157385 0.881945 O\n0.232513 0.075128 0.881945 O\n0.842615 0.767487 0.881945 O\n0.924872 0.157385 0.118055 O\n0.232513 0.075128 0.118055 O\n0.842615 0.767487 0.118055 O\n0.484348 0.241079 0.000000 O\n0.756732 0.515652 0.000000 O\n0.758921 0.243268 0.000000 O\n0.482565 0.080618 0.882114 O\n0.598054 0.517435 0.882114 O\n0.919382 0.401946 0.882114 O\n0.482565 0.080618 0.117886 O\n0.598054 0.517435 0.117886 O\n0.919382 0.401946 0.117886 O\n0.666667 0.333333 0.758415 O\n0.666667 0.333333 0.241585 O\n0.333333 0.666667 0.748983 O\n0.333333 0.666667 0.251017 O\n0.000000 0.000000 0.742717 O\n0.000000 0.000000 0.257283 O\n0.990620 0.652511 0.810046 O\n0.661892 0.009380 0.810046 O\n0.347489 0.338108 0.810046 O\n0.990620 0.652511 0.189954 O\n0.661892 0.009380 0.189954 O\n0.347489 0.338108 0.189954 O\n0.008558 0.329699 0.691011 O\n0.321141 0.991442 0.691011 O\n0.670301 0.678859 0.691011 O\n0.008558 0.329699 0.308989 O\n0.321141 0.991442 0.308989 O\n0.670301 0.678859 0.308989 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Er",
"C",
"O"
],
"chemical_system": "C-Er-O",
"density": 6.090456041523099,
"density_atomic": 0.09046242611477867,
"volume": 1193.8658362198871,
"volume_molar": 6.657063068769692,
"formula_full": "Er18 C18 O72",
"formula_reduced": "ErCO4",
"formula_anonymous": "ABC4",
"energy": -877.4754122700001,
"energy_per_atom": -8.124772335833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -828.01141227,
"band_gap": 0.1383000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0011664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.875000Z",
"spacegroup": 174
},
{
"id": "mp-1204254",
"created_at": "2022-09-04T14:39:18.514006Z",
"structure_string": "Li4 Si12 H108 C36 N8\n1.0\n9.216005 -0.005433 -0.352444\n-4.440597 8.794464 -1.888117\n-0.002344 0.021346 23.107323\nLi Si H C N\n4 12 108 36 8\ndirect\n0.870760 0.948905 0.975079 Li\n0.129240 0.051095 0.024921 Li\n0.519354 0.893155 0.494898 Li\n0.480646 0.106845 0.505102 Li\n0.218149 0.143919 0.907614 Si\n0.781851 0.856081 0.092386 Si\n0.805172 0.839914 0.842087 Si\n0.194828 0.160086 0.157913 Si\n0.013197 0.708242 0.896827 Si\n0.986803 0.291758 0.103173 Si\n0.708247 0.166107 0.409204 Si\n0.291753 0.833893 0.590796 Si\n0.286244 0.816789 0.358839 Si\n0.713756 0.183211 0.641161 Si\n0.581548 0.749575 0.379065 Si\n0.418452 0.250425 0.620935 Si\n0.433232 0.189804 0.989456 H\n0.566768 0.810196 0.010544 H\n0.476755 0.356971 0.963291 H\n0.523245 0.643029 0.036709 H\n0.330071 0.302765 0.012469 H\n0.669929 0.697235 0.987531 H\n0.082389 0.239997 0.839168 H\n0.917611 0.760003 0.160832 H\n0.123460 0.345735 0.913846 H\n0.876540 0.654265 0.086154 H\n0.283893 0.377655 0.869512 H\n0.716107 0.622345 0.130488 H\n0.369608 0.002689 0.861789 H\n0.630392 0.997311 0.138211 H\n0.241439 0.015931 0.805791 H\n0.758561 0.984069 0.194209 H\n0.425701 0.176796 0.839754 H\n0.574299 0.823204 0.160246 H\n0.645391 0.934829 0.909595 H\n0.354609 0.065171 0.090405 H\n0.804763 0.088830 0.886639 H\n0.195237 0.911170 0.113361 H\n0.625554 0.960858 0.836948 H\n0.374446 0.039142 0.163052 H\n0.779180 0.871970 0.739333 H\n0.220820 0.128030 0.260667 H\n0.973755 0.008664 0.777472 H\n0.026245 0.991336 0.222528 H\n0.935283 0.816571 0.750197 H\n0.064717 0.183429 0.249803 H\n0.541956 0.641165 0.788470 H\n0.458044 0.358835 0.211530 H\n0.669787 0.554938 0.799490 H\n0.330213 0.445062 0.200510 H\n0.573247 0.605010 0.859137 H\n0.426753 0.394990 0.140863 H\n0.295843 0.882774 0.949364 H\n0.704157 0.117226 0.050636 H\n0.161951 0.796305 0.999736 H\n0.838049 0.203695 0.000264 H\n0.233737 0.687884 0.950427 H\n0.766263 0.312116 0.049573 H\n0.173136 0.736184 0.810568 H\n0.826864 0.263816 0.189432 H\n0.103389 0.551853 0.825910 H\n0.896611 0.448147 0.174090 H\n0.967617 0.596985 0.786762 H\n0.032383 0.403016 0.213238 H\n0.825578 0.555866 0.960760 H\n0.174422 0.444134 0.039240 H\n0.736655 0.480103 0.884956 H\n0.263345 0.519897 0.115044 H\n0.899191 0.448052 0.911587 H\n0.100809 0.551948 0.088413 H\n0.948905 0.111801 0.389360 H\n0.051095 0.888199 0.610640 H\n0.005009 0.309230 0.405694 H\n0.994991 0.690770 0.594306 H\n0.972187 0.210360 0.463975 H\n0.027813 0.789640 0.536025 H\n0.595829 0.348406 0.448107 H\n0.404171 0.651594 0.551893 H\n0.728046 0.344281 0.505995 H\n0.271954 0.655719 0.494005 H\n0.810586 0.443285 0.450244 H\n0.189414 0.556715 0.549756 H\n0.543569 0.173645 0.321064 H\n0.456431 0.826355 0.678936 H\n0.756247 0.282498 0.322077 H\n0.243753 0.717502 0.677923 H\n0.665413 0.082173 0.296917 H\n0.334587 0.917827 0.703083 H\n0.092401 0.642188 0.415309 H\n0.907599 0.357812 0.584691 H\n0.003221 0.620784 0.342377 H\n0.996779 0.379216 0.657623 H\n0.130144 0.533331 0.353081 H\n0.869856 0.466669 0.646919 H\n0.321232 0.084894 0.385344 H\n0.678768 0.915106 0.614656 H\n0.115937 0.947644 0.358787 H\n0.884063 0.052356 0.641213 H\n0.199272 0.972516 0.432732 H\n0.800728 0.027484 0.567268 H\n0.376573 0.898811 0.264713 H\n0.623427 0.101189 0.735287 H\n0.315832 0.701134 0.256542 H\n0.684168 0.298866 0.743458 H\n0.166142 0.767162 0.254604 H\n0.833858 0.232838 0.745396 H\n0.768354 0.722207 0.309121 H\n0.231646 0.277793 0.690879 H\n0.619128 0.757239 0.272970 H\n0.380872 0.242761 0.727030 H\n0.788163 0.910191 0.321037 H\n0.211837 0.089809 0.678963 H\n0.511689 0.478738 0.348979 H\n0.488311 0.521262 0.651021 H\n0.372818 0.501407 0.396492 H\n0.627182 0.498593 0.603508 H\n0.347562 0.504874 0.320144 H\n0.652438 0.495126 0.679856 H\n0.667870 0.740460 0.482762 H\n0.332130 0.259540 0.517238 H\n0.795646 0.716895 0.431554 H\n0.204354 0.283105 0.568446 H\n0.817381 0.902634 0.460744 H\n0.182619 0.097366 0.539256 H\n0.378301 0.257823 0.974837 C\n0.621699 0.742177 0.025163 C\n0.171030 0.289241 0.879705 C\n0.828970 0.710759 0.120295 C\n0.321667 0.076532 0.848163 C\n0.678333 0.923468 0.151837 C\n0.713909 0.969057 0.872538 C\n0.286091 0.030943 0.127462 C\n0.882081 0.889532 0.770870 C\n0.117919 0.110468 0.229130 C\n0.633065 0.640782 0.820730 C\n0.366935 0.359218 0.179270 C\n0.193673 0.777486 0.954662 C\n0.806327 0.222514 0.045338 C\n0.069383 0.643190 0.822882 C\n0.930617 0.356810 0.177118 C\n0.851374 0.532446 0.915060 C\n0.148626 0.467554 0.084940 C\n0.928152 0.200875 0.417765 C\n0.071848 0.799125 0.582235 C\n0.709028 0.340527 0.458250 C\n0.290972 0.659473 0.541750 C\n0.662132 0.174880 0.329847 C\n0.337868 0.825120 0.670153 C\n0.113799 0.635356 0.368745 C\n0.886201 0.364644 0.631255 C\n0.227288 0.971396 0.386948 C\n0.772712 0.028604 0.613052 C\n0.287671 0.794428 0.276014 C\n0.712329 0.205572 0.723986 C\n0.700251 0.789845 0.314579 C\n0.299749 0.210155 0.685421 C\n0.437678 0.539740 0.359330 C\n0.562322 0.460260 0.640670 C\n0.728379 0.782616 0.445201 C\n0.271621 0.217384 0.554799 C\n0.064356 0.007334 0.935135 N\n0.935644 0.992666 0.064865 N\n0.949491 0.852494 0.898135 N\n0.050509 0.147506 0.101865 N\n0.567812 0.017324 0.435811 N\n0.432188 0.982676 0.564189 N\n0.474432 0.857174 0.399036 N\n0.525568 0.142826 0.600964 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9027532768025829,
"density_atomic": 0.08971078478535133,
"volume": 1872.6845429116381,
"volume_molar": 6.712839236006039,
"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
"formula_anonymous": "AB2C3D9E27",
"energy": -877.44255189,
"energy_per_atom": -5.2228723326785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -874.55455189,
"band_gap": 2.9053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0319358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.911000Z",
"spacegroup": 2
},
{
"id": "mp-1209290",
"created_at": "2022-09-04T14:39:13.330442Z",
"structure_string": "Sm18 C18 O72\n1.0\n6.210629 -10.757125 0.000000\n6.210629 10.757125 0.000000\n0.000000 0.000000 9.827611\nSm C O\n18 18 72\ndirect\n0.556912 0.102987 0.248079 Sm\n0.897013 0.453925 0.248079 Sm\n0.556912 0.102987 0.751921 Sm\n0.546075 0.443088 0.248079 Sm\n0.897013 0.453925 0.751921 Sm\n0.546075 0.443088 0.751921 Sm\n0.229506 0.113391 0.257546 Sm\n0.886609 0.116116 0.257546 Sm\n0.229506 0.113391 0.742454 Sm\n0.883884 0.770494 0.257546 Sm\n0.886609 0.116116 0.742454 Sm\n0.883884 0.770494 0.742454 Sm\n0.213974 0.433713 0.246707 Sm\n0.566287 0.780261 0.246707 Sm\n0.213974 0.433713 0.753293 Sm\n0.219739 0.786026 0.246707 Sm\n0.566287 0.780261 0.753293 Sm\n0.219739 0.786026 0.753293 Sm\n0.353635 0.491017 0.500000 C\n0.508983 0.862618 0.500000 C\n0.137382 0.646365 0.500000 C\n0.475111 0.169227 0.000000 C\n0.830773 0.305884 0.000000 C\n0.694116 0.524889 0.000000 C\n0.089978 0.202709 0.500000 C\n0.797291 0.887269 0.500000 C\n0.112731 0.910022 0.500000 C\n0.137127 0.504383 0.000000 C\n0.495617 0.632744 0.000000 C\n0.367256 0.862873 0.000000 C\n0.020448 0.193858 0.000000 C\n0.806142 0.826590 0.000000 C\n0.173410 0.979552 0.000000 C\n0.467182 0.301482 0.500000 C\n0.698518 0.165700 0.500000 C\n0.834300 0.532818 0.500000 C\n0.574780 0.159359 0.000000 O\n0.840641 0.415421 0.000000 O\n0.584579 0.425220 0.000000 O\n0.245179 0.483711 0.500000 O\n0.516289 0.761469 0.500000 O\n0.238531 0.754821 0.500000 O\n0.417952 0.251542 0.384686 O\n0.748458 0.166409 0.384686 O\n0.417952 0.251542 0.615314 O\n0.833591 0.582048 0.384686 O\n0.748458 0.166409 0.615314 O\n0.833591 0.582048 0.615314 O\n0.148922 0.232467 0.384914 O\n0.767533 0.916455 0.384914 O\n0.148922 0.232467 0.615086 O\n0.083545 0.851078 0.384914 O\n0.767533 0.916455 0.615086 O\n0.083545 0.851078 0.615086 O\n0.000000 0.000000 0.247272 O\n0.000000 0.000000 0.752728 O\n0.998010 0.338443 0.309145 O\n0.661557 0.659566 0.309145 O\n0.998010 0.338443 0.690855 O\n0.340434 0.001990 0.309145 O\n0.661557 0.659566 0.690855 O\n0.340434 0.001990 0.690855 O\n0.089947 0.507335 0.115904 O\n0.492665 0.582612 0.115904 O\n0.089947 0.507335 0.884096 O\n0.417388 0.910053 0.115904 O\n0.492665 0.582612 0.884096 O\n0.417388 0.910053 0.884096 O\n0.070172 0.243957 0.115429 O\n0.756043 0.826215 0.115429 O\n0.070172 0.243957 0.884571 O\n0.173785 0.929828 0.115429 O\n0.756043 0.826215 0.884571 O\n0.173785 0.929828 0.884571 O\n0.427625 0.171524 0.116304 O\n0.828476 0.256101 0.116304 O\n0.427625 0.171524 0.883696 O\n0.743899 0.572375 0.116304 O\n0.828476 0.256101 0.883696 O\n0.743899 0.572375 0.883696 O\n0.591301 0.159599 0.500000 O\n0.840401 0.431702 0.500000 O\n0.568298 0.408699 0.500000 O\n0.235899 0.493062 0.000000 O\n0.506938 0.742837 0.000000 O\n0.257163 0.764101 0.000000 O\n0.172689 0.030331 0.500000 O\n0.969669 0.142358 0.500000 O\n0.857642 0.827311 0.500000 O\n0.325827 0.328159 0.192523 O\n0.671841 0.997669 0.192523 O\n0.325827 0.328159 0.807477 O\n0.002331 0.674173 0.192523 O\n0.671841 0.997669 0.807477 O\n0.002331 0.674173 0.807477 O\n0.177457 0.085752 0.000000 O\n0.914248 0.091705 0.000000 O\n0.908295 0.822543 0.000000 O\n0.333333 0.666667 0.250653 O\n0.333333 0.666667 0.749347 O\n0.089376 0.596417 0.384245 O\n0.403583 0.492958 0.384245 O\n0.089376 0.596417 0.615755 O\n0.507042 0.910624 0.384245 O\n0.403583 0.492958 0.615755 O\n0.507042 0.910624 0.615755 O\n0.666667 0.333333 0.254157 O\n0.666667 0.333333 0.745843 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Sm",
"C",
"O"
],
"chemical_system": "C-O-Sm",
"density": 5.152612187170232,
"density_atomic": 0.08224585125272528,
"volume": 1313.1361443161102,
"volume_molar": 7.322121016773416,
"formula_full": "Sm18 C18 O72",
"formula_reduced": "SmCO4",
"formula_anonymous": "ABC4",
"energy": -877.4207393400001,
"energy_per_atom": -8.124266105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -827.95673934,
"band_gap": 0.173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9758727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.421000Z",
"spacegroup": 174
}
]
}