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=-total_magnetization&page=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12152",
"results": [
{
"id": "mp-774821",
"created_at": "2022-09-04T14:46:20.123457Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.975437 0.002100 -0.000806\n-2.488333 1.440797 7.745617\n-0.003801 -8.625979 -0.004675\nLi Ni P O\n4 4 4 16\ndirect\n0.651373 0.303075 0.217362 Li\n0.151186 0.302997 0.717422 Li\n0.711851 0.423537 0.570437 Li\n0.211716 0.423497 0.070509 Li\n0.022322 0.045154 0.007534 Ni\n0.840703 0.681377 0.280508 Ni\n0.521968 0.045165 0.507556 Ni\n0.340753 0.681371 0.780446 Ni\n0.301011 0.601240 0.433626 P\n0.800889 0.601221 0.933657 P\n0.062481 0.125385 0.354166 P\n0.562462 0.125276 0.854170 P\n0.401165 0.799556 0.466611 O\n0.900997 0.799478 0.966463 O\n0.463581 0.927106 0.820702 O\n0.963685 0.927136 0.320733 O\n0.438224 0.536123 0.282256 O\n0.938287 0.536150 0.782341 O\n0.391117 0.190750 0.379848 O\n0.891054 0.190496 0.879895 O\n0.972536 0.536326 0.408043 O\n0.472497 0.536218 0.907988 O\n0.924297 0.190181 0.505208 O\n0.424657 0.190097 0.005394 O\n0.969416 0.190471 0.209727 O\n0.469244 0.190494 0.709902 O\n0.393172 0.535607 0.577986 O\n0.892943 0.535688 0.078036 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.209527289319246,
"density_atomic": 0.08424204345305379,
"volume": 332.37560311085963,
"volume_molar": 7.148616668298182,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.45748973,
"energy_per_atom": -6.980624633214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.30148973,
"band_gap": 3.3207000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.750000Z",
"spacegroup": 148
},
{
"id": "mp-1080029",
"created_at": "2022-09-04T14:46:24.181428Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.320332 -0.000166 -0.000021\n-0.000166 4.320411 -0.000022\n-2.160132 -2.160174 10.010068\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.328616 0.328616 0.657249 Ba\n0.671383 0.671383 0.342751 Ba\n0.500004 0.000001 0.999998 Mn\n0.000000 0.500002 0.000003 Mn\n0.906422 0.906422 0.813030 Se\n0.093577 0.093577 0.186970 Se\n0.499999 0.500000 0.000000 O\n0.749999 0.249998 0.499997 F\n0.250000 0.750000 0.500002 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Mn",
"Se",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-O-Se",
"density": 5.300809103539581,
"density_atomic": 0.04816862287585624,
"volume": 186.84362272916687,
"volume_molar": 12.502206624259758,
"formula_full": "Ba2 Mn2 Se2 O1 F2",
"formula_reduced": "Ba2Mn2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -60.84928298,
"energy_per_atom": -6.761031442222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.95828298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 139
},
{
"id": "mp-626260",
"created_at": "2022-09-04T14:46:24.514235Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.376146 4.854009 0.000000\n-4.376146 4.854009 0.000000\n0.000000 1.095832 11.356968\nSr H O\n2 32 20\ndirect\n0.974729 0.998009 0.746506 Sr\n0.998009 0.974729 0.246506 Sr\n0.745738 0.613627 0.662057 H\n0.877798 0.697095 0.550934 H\n0.087090 0.422080 0.652247 H\n0.131302 0.317480 0.532188 H\n0.362776 0.973197 0.615890 H\n0.385480 0.720452 0.642068 H\n0.591011 0.037370 0.653034 H\n0.593818 0.291354 0.640935 H\n0.037370 0.591011 0.153034 H\n0.291354 0.593818 0.140935 H\n0.720452 0.385480 0.142068 H\n0.973197 0.362776 0.115890 H\n0.613627 0.745738 0.162057 H\n0.697095 0.877798 0.050934 H\n0.422080 0.087090 0.152247 H\n0.317480 0.131302 0.032188 H\n0.314989 0.415925 0.318733 H\n0.982255 0.288837 0.389636 H\n0.978221 0.549767 0.389398 H\n0.734006 0.652130 0.376437 H\n0.624117 0.277030 0.351882 H\n0.698797 0.143895 0.465898 H\n0.376210 0.717806 0.351112 H\n0.309139 0.860897 0.454245 H\n0.717806 0.376210 0.851112 H\n0.860897 0.309139 0.954245 H\n0.277030 0.624117 0.851882 H\n0.143895 0.698797 0.965898 H\n0.288837 0.982255 0.889636 H\n0.415925 0.314989 0.818733 H\n0.652130 0.734006 0.876437 H\n0.549767 0.978221 0.889398 H\n0.519610 0.503122 0.680003 O\n0.503122 0.519610 0.180003 O\n0.456534 0.474534 0.307907 O\n0.474534 0.456534 0.807907 O\n0.871017 0.689719 0.638684 O\n0.134195 0.286982 0.620632 O\n0.292430 0.849159 0.614753 O\n0.668634 0.146671 0.617465 O\n0.146671 0.668634 0.117465 O\n0.849159 0.292430 0.114753 O\n0.689719 0.871017 0.138684 O\n0.286982 0.134195 0.120632 O\n0.099978 0.371602 0.390846 O\n0.868694 0.693818 0.391172 O\n0.731821 0.168939 0.379560 O\n0.316453 0.858998 0.367575 O\n0.858998 0.316453 0.867575 O\n0.168939 0.731821 0.879560 O\n0.371602 0.099978 0.890846 O\n0.693818 0.868694 0.891172 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.8153987401807035,
"density_atomic": 0.11192033000331278,
"volume": 482.48606842386573,
"volume_molar": 5.380738923680575,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -283.29192329,
"energy_per_atom": -5.246146727592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.55192329,
"band_gap": 3.7903,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.552000Z",
"spacegroup": 9
},
{
"id": "mp-4104",
"created_at": "2022-09-04T14:46:23.293473Z",
"structure_string": "Ho2 P2 O8\n1.0\n-3.468558 3.468558 3.019796\n3.468558 -3.468558 3.019796\n3.468558 3.468558 -3.019796\nHo P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.839049 0.664229 0.825179 O\n0.263870 0.589049 0.674821 O\n0.914229 0.589049 0.325179 O\n0.839049 0.013870 0.174821 O\n0.986130 0.160951 0.825179 O\n0.410951 0.085771 0.674821 O\n0.410951 0.736130 0.325179 O\n0.335771 0.160951 0.174821 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"P",
"O"
],
"chemical_system": "Ho-O-P",
"density": 5.939537988640147,
"density_atomic": 0.082574457127182,
"volume": 145.323389550324,
"volume_molar": 7.292982563269702,
"formula_full": "Ho2 P2 O8",
"formula_reduced": "HoPO4",
"formula_anonymous": "ABC4",
"energy": -101.68241496,
"energy_per_atom": -8.47353458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.18641495999998,
"band_gap": 5.9209,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.451000Z",
"spacegroup": 141
},
{
"id": "mp-1518348",
"created_at": "2022-09-04T14:46:20.413024Z",
"structure_string": "Ba2 Sr2 Bi2 Sb2 O12\n1.0\n6.052453 0.006419 -0.021761\n0.008143 6.086743 0.016531\n-0.029958 0.024563 8.573170\nBa Sr Bi Sb O\n2 2 2 2 12\ndirect\n0.994729 0.027532 0.250105 Ba\n0.005271 0.972468 0.749895 Ba\n0.508003 0.536633 0.247918 Sr\n0.491997 0.463367 0.752082 Sr\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.235704 0.200218 0.967482 O\n0.267101 0.694444 0.545448 O\n0.764296 0.799782 0.032518 O\n0.732899 0.305556 0.454552 O\n0.312291 0.727533 0.956433 O\n0.197779 0.236244 0.540232 O\n0.687709 0.272467 0.043567 O\n0.802221 0.763756 0.459768 O\n0.435800 0.964301 0.230924 O\n0.086444 0.492385 0.270148 O\n0.564200 0.035699 0.769076 O\n0.913556 0.507615 0.729852 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-O-Sb-Sr",
"density": 6.852793648219826,
"density_atomic": 0.06332593807468472,
"volume": 315.8263518562109,
"volume_molar": 9.509753732976948,
"formula_full": "Ba2 Sr2 Bi2 Sb2 O12",
"formula_reduced": "BaSrBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -131.71335541000002,
"energy_per_atom": -6.585667770500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.46935541,
"band_gap": 1.7818999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.274000Z",
"spacegroup": 2
},
{
"id": "mp-1245285",
"created_at": "2022-09-04T14:46:24.491677Z",
"structure_string": "Ta30 O75\n1.0\n11.313623 -0.212654 0.022676\n-0.231784 12.032829 -0.666698\n0.044459 -0.646983 12.038876\nTa O\n30 75\ndirect\n0.190374 0.647444 0.366099 Ta\n0.908678 0.408942 0.832643 Ta\n0.579435 0.934279 0.666468 Ta\n0.016199 0.422562 0.339599 Ta\n0.058316 0.772047 0.117662 Ta\n0.351417 0.712900 0.650309 Ta\n0.790293 0.836585 0.061696 Ta\n0.991941 0.240219 0.566194 Ta\n0.265047 0.693296 0.934105 Ta\n0.440089 0.026699 0.420879 Ta\n0.809853 0.630834 0.904069 Ta\n0.615725 0.634927 0.661125 Ta\n0.216406 0.394251 0.948648 Ta\n0.268753 0.979946 0.883647 Ta\n0.484920 0.155753 0.075745 Ta\n0.386388 0.862904 0.153961 Ta\n0.485137 0.509226 0.865485 Ta\n0.322729 0.242944 0.522440 Ta\n0.280244 0.353638 0.237197 Ta\n0.041070 0.144757 0.032370 Ta\n0.866474 0.691326 0.460056 Ta\n0.442307 0.576448 0.149860 Ta\n0.720651 0.481406 0.250050 Ta\n0.966699 0.904875 0.852187 Ta\n0.891446 0.935751 0.548499 Ta\n0.584108 0.348008 0.494958 Ta\n0.734413 0.251988 0.006348 Ta\n0.983014 0.992926 0.267855 Ta\n0.668770 0.058544 0.218565 Ta\n0.434962 0.187433 0.808820 Ta\n0.314432 0.281756 0.892003 O\n0.414054 0.379856 0.534631 O\n0.417193 0.077019 0.938590 O\n0.917310 0.919667 0.705683 O\n0.985217 0.797166 0.530209 O\n0.482108 0.191118 0.448234 O\n0.484238 0.749364 0.173514 O\n0.189430 0.488730 0.354901 O\n0.244573 0.693519 0.775074 O\n0.898716 0.748335 0.844937 O\n0.988684 0.067226 0.894867 O\n0.767649 0.656884 0.576549 O\n0.849624 0.496256 0.966952 O\n0.452157 0.613643 0.741715 O\n0.935998 0.334801 0.680486 O\n0.690279 0.726536 0.981194 O\n0.080871 0.694210 0.261651 O\n0.792204 0.291652 0.865766 O\n0.801505 0.832373 0.435992 O\n0.929569 0.102716 0.594402 O\n0.395321 0.214242 0.661802 O\n0.465847 0.000144 0.121545 O\n0.070893 0.418682 0.868064 O\n0.893462 0.698860 0.055780 O\n0.043634 0.109348 0.183980 O\n0.501528 0.478877 0.016950 O\n0.998758 0.573793 0.425252 O\n0.868142 0.536093 0.767038 O\n0.403898 0.648687 0.000667 O\n0.553917 0.069952 0.756345 O\n0.650968 0.403148 0.358810 O\n0.967648 0.310489 0.432094 O\n0.117654 0.651042 -0.005509 O\n0.887117 0.433624 0.249210 O\n0.901179 0.860324 0.196021 O\n0.266820 0.460035 0.092743 O\n0.113878 0.906520 0.224280 O\n0.189702 0.057549 0.000913 O\n0.988296 0.994160 0.422459 O\n0.825160 0.076927 0.263890 O\n0.617690 0.485415 0.590265 O\n0.646917 0.579434 0.819897 O\n0.565499 0.187621 0.221884 O\n0.337925 0.850978 0.944169 O\n0.487823 0.944831 0.533202 O\n0.412157 0.458013 0.249715 O\n0.280833 0.281507 0.365849 O\n0.365393 0.922461 0.303863 O\n0.301853 0.508749 0.870337 O\n0.133962 0.898667 0.814840 O\n0.242323 0.781955 0.106914 O\n0.300599 0.077398 0.772432 O\n0.114425 0.279056 0.009931 O\n0.669006 0.109671 0.054820 O\n0.105725 0.341237 0.225479 O\n0.823988 0.936430 0.958888 O\n0.788292 0.615645 0.327543 O\n0.319512 0.650310 0.273638 O\n0.594101 0.017687 0.347862 O\n0.352393 0.239757 0.135570 O\n0.883587 0.209963 0.052516 O\n0.709515 0.372759 0.114055 O\n0.555288 0.242103 0.958056 O\n0.725327 0.966599 0.599232 O\n0.601101 0.571655 0.196470 O\n0.691897 0.268358 0.551896 O\n0.402039 0.856091 0.701538 O\n0.631139 0.800428 0.720461 O\n0.156373 0.256569 0.579900 O\n0.290338 0.082238 0.470080 O\n0.035536 0.868310 0.006688 O\n0.497141 0.679493 0.562705 O\n0.249847 0.700850 0.516861 O\n0.673165 0.906072 0.152163 O\n0.499236 0.366909 0.801186 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 6.738377393455036,
"density_atomic": 0.06428170495481318,
"volume": 1633.4352063905235,
"volume_molar": 9.368358795450842,
"formula_full": "Ta30 O75",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
"energy": -1059.67024264,
"energy_per_atom": -10.092097548952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1008.14524264,
"band_gap": 2.9759,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.613000Z",
"spacegroup": 1
},
{
"id": "mp-504845",
"created_at": "2022-09-04T14:46:19.559328Z",
"structure_string": "Na8 Li8 Mo8 H32 O48\n1.0\n8.426547 0.000000 0.000000\n0.000000 10.396638 0.000000\n0.000000 0.000000 13.414349\nNa Li Mo H O\n8 8 8 32 48\ndirect\n0.853850 0.006300 0.410210 Na\n0.353850 0.493700 0.589790 Na\n0.146150 0.506300 0.089790 Na\n0.646150 0.993700 0.910210 Na\n0.146150 0.993700 0.589790 Na\n0.646150 0.506300 0.410210 Na\n0.853850 0.493700 0.910210 Na\n0.353850 0.006300 0.089790 Na\n0.766962 0.443684 0.135125 Li\n0.266962 0.056316 0.864875 Li\n0.233038 0.943684 0.364875 Li\n0.733038 0.556316 0.635125 Li\n0.233038 0.556316 0.864875 Li\n0.733038 0.943684 0.135125 Li\n0.766962 0.056316 0.635125 Li\n0.266962 0.443684 0.364875 Li\n0.489877 0.189633 0.472444 Mo\n0.989877 0.310367 0.527556 Mo\n0.510123 0.689633 0.027556 Mo\n0.010123 0.810367 0.972444 Mo\n0.510123 0.810367 0.527556 Mo\n0.010123 0.689633 0.472444 Mo\n0.489877 0.310367 0.972444 Mo\n0.989877 0.189633 0.027556 Mo\n0.921833 0.605141 0.258832 H\n0.421833 0.894859 0.741168 H\n0.078167 0.105141 0.241168 H\n0.578167 0.394859 0.758832 H\n0.078167 0.394859 0.741168 H\n0.578167 0.105141 0.258832 H\n0.921833 0.894859 0.758832 H\n0.421833 0.605141 0.241168 H\n0.919090 0.672162 0.154065 H\n0.419090 0.827838 0.845935 H\n0.080910 0.172162 0.345935 H\n0.580910 0.327838 0.654065 H\n0.080910 0.327838 0.845935 H\n0.580910 0.172162 0.154065 H\n0.919090 0.827838 0.654065 H\n0.419090 0.672162 0.345935 H\n0.728954 0.287452 0.305926 H\n0.228954 0.212548 0.694074 H\n0.271046 0.787452 0.194074 H\n0.771046 0.712548 0.805926 H\n0.271046 0.712548 0.694074 H\n0.771046 0.787452 0.305926 H\n0.728954 0.212548 0.805926 H\n0.228954 0.287452 0.194074 H\n0.877543 0.375237 0.313601 H\n0.377543 0.124763 0.686399 H\n0.122457 0.875237 0.186399 H\n0.622457 0.624763 0.813601 H\n0.122457 0.624763 0.686399 H\n0.622457 0.875237 0.313601 H\n0.877543 0.124763 0.813601 H\n0.377543 0.375237 0.186399 H\n0.634119 0.149718 0.377387 O\n0.134119 0.350282 0.622613 O\n0.365881 0.649718 0.122613 O\n0.865881 0.850282 0.877387 O\n0.365881 0.850282 0.622613 O\n0.865881 0.649718 0.377387 O\n0.634119 0.350282 0.877387 O\n0.134119 0.149718 0.122613 O\n0.432514 0.354939 0.453718 O\n0.932514 0.145061 0.546282 O\n0.567486 0.854939 0.046282 O\n0.067486 0.645061 0.953718 O\n0.567486 0.645061 0.546282 O\n0.067486 0.854939 0.453718 O\n0.432514 0.145061 0.953718 O\n0.932514 0.354939 0.046282 O\n0.569021 0.174069 0.597072 O\n0.069021 0.325931 0.402928 O\n0.430979 0.674069 0.902928 O\n0.930979 0.825931 0.097072 O\n0.430979 0.825931 0.402928 O\n0.930979 0.674069 0.597072 O\n0.569021 0.325931 0.097072 O\n0.069021 0.174069 0.902928 O\n0.321626 0.086215 0.462018 O\n0.821626 0.413785 0.537982 O\n0.678374 0.586215 0.037982 O\n0.178374 0.913785 0.962018 O\n0.678374 0.913785 0.537982 O\n0.178374 0.586215 0.462018 O\n0.321626 0.413785 0.962018 O\n0.821626 0.086215 0.037982 O\n0.566412 0.413171 0.686402 O\n0.066412 0.086829 0.313598 O\n0.433588 0.913171 0.813598 O\n0.933588 0.586829 0.186402 O\n0.433588 0.586829 0.313598 O\n0.933588 0.913171 0.686402 O\n0.566412 0.086829 0.186402 O\n0.066412 0.413171 0.813598 O\n0.770377 0.372574 0.284858 O\n0.270377 0.127426 0.715142 O\n0.229623 0.872574 0.215142 O\n0.729623 0.627426 0.784858 O\n0.229623 0.627426 0.715142 O\n0.729623 0.872574 0.284858 O\n0.770377 0.127426 0.784858 O\n0.270377 0.372574 0.215142 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"Li",
"Mo",
"H",
"O"
],
"chemical_system": "H-Li-Mo-Na-O",
"density": 2.5535307128188003,
"density_atomic": 0.08849549608082062,
"volume": 1175.2010509667014,
"volume_molar": 6.805025144443662,
"formula_full": "Na8 Li8 Mo8 H32 O48",
"formula_reduced": "NaLiMo(H2O3)2",
"formula_anonymous": "ABCD4E6",
"energy": -643.1144080199999,
"energy_per_atom": -6.183792384807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.52240802,
"band_gap": 4.5257,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.145000Z",
"spacegroup": 61
},
{
"id": "mp-764977",
"created_at": "2022-09-04T14:46:24.263904Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.807090 0.000000 0.000000\n0.000000 5.290034 0.000000\n0.000000 1.239877 9.764468\nLi Fe O F\n8 4 4 12\ndirect\n0.402643 0.494411 0.259338 Li\n0.623105 0.738153 0.012724 Li\n0.597357 0.494411 0.759338 Li\n0.376895 0.738153 0.512724 Li\n0.127889 0.969588 0.246217 Li\n0.630007 0.008690 0.246569 Li\n0.872111 0.969588 0.746217 Li\n0.369993 0.008690 0.746569 Li\n0.863774 0.256842 0.998018 Fe\n0.136226 0.256842 0.498018 Fe\n0.106654 0.741771 0.998628 Fe\n0.893346 0.741771 0.498628 Fe\n0.129939 0.596180 0.397198 O\n0.889723 0.922671 0.103228 O\n0.870061 0.596180 0.897198 O\n0.110277 0.922671 0.603228 O\n0.356582 0.139980 0.358804 F\n0.892441 0.089512 0.374316 F\n0.125926 0.392684 0.110134 F\n0.625828 0.357215 0.126726 F\n0.643418 0.139980 0.858804 F\n0.107559 0.089512 0.874316 F\n0.874074 0.392684 0.610134 F\n0.374172 0.357215 0.626726 F\n0.621113 0.684150 0.381008 F\n0.368371 0.827284 0.133974 F\n0.378887 0.684150 0.881008 F\n0.631629 0.827284 0.633974 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.1603356997300223,
"density_atomic": 0.0933452932935745,
"volume": 299.96156219616705,
"volume_molar": 6.451466964767189,
"formula_full": "Li8 Fe4 O4 F12",
"formula_reduced": "Li2FeOF3",
"formula_anonymous": "ABC2D3",
"energy": -165.82811362,
"energy_per_atom": -5.922432629285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.51211362,
"band_gap": 2.2428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.393000Z",
"spacegroup": 7
},
{
"id": "mp-1338697",
"created_at": "2022-09-04T14:46:21.023453Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.821900 0.375164 0.069997 B\n0.375164 0.178100 0.319997 B\n0.624836 0.821900 0.819997 B\n0.178100 0.624836 0.569997 B\n0.336864 0.647421 0.513911 B\n0.647421 0.663136 0.763911 B\n0.352579 0.336864 0.263911 B\n0.663136 0.352579 0.013911 B\n0.298199 0.805613 0.466165 B\n0.805613 0.701801 0.716165 B\n0.194387 0.298199 0.216165 B\n0.701801 0.194387 0.966165 B\n0.139306 0.783416 0.522044 B\n0.783416 0.860694 0.772044 B\n0.216584 0.139306 0.272044 B\n0.860694 0.216584 0.022044 B\n0.266537 0.751104 0.616283 B\n0.751104 0.733463 0.866283 B\n0.248896 0.266537 0.366283 B\n0.733463 0.248896 0.116283 B\n0.723249 0.218622 0.566927 B\n0.218622 0.276751 0.816927 B\n0.781378 0.723249 0.316927 B\n0.276751 0.781378 0.066927 B\n0.885210 0.199351 0.519609 B\n0.199351 0.114790 0.769609 B\n0.800649 0.885210 0.269609 B\n0.114790 0.800649 0.019609 B\n0.885920 0.356936 0.455995 B\n0.356936 0.114080 0.705995 B\n0.643064 0.885920 0.205995 B\n0.114080 0.643064 0.955995 B\n0.724027 0.376223 0.502798 B\n0.376223 0.275973 0.752798 B\n0.623777 0.724027 0.252798 B\n0.275973 0.623777 0.002798 B\n0.836322 0.325641 0.607944 B\n0.325641 0.163678 0.857944 B\n0.674359 0.836322 0.357944 B\n0.163678 0.674359 0.107944 B\n0.094610 0.669731 0.482226 H\n0.669731 0.905390 0.732226 H\n0.330269 0.094610 0.232226 H\n0.905390 0.330269 0.982226 H\n0.244535 0.566591 0.475751 H\n0.566591 0.755465 0.725751 H\n0.433409 0.244535 0.225751 H\n0.755465 0.433409 0.975751 H\n0.335759 0.703746 0.397064 H\n0.703746 0.664241 0.647064 H\n0.296254 0.335759 0.147064 H\n0.664241 0.296254 0.897064 H\n0.185862 0.806282 0.403136 H\n0.806282 0.814138 0.653136 H\n0.193718 0.185862 0.153136 H\n0.814138 0.193718 0.903136 H\n0.125282 0.544488 0.630215 H\n0.544488 0.874718 0.880215 H\n0.455512 0.125282 0.380215 H\n0.874718 0.455512 0.130215 H\n0.129782 0.634167 0.209479 H\n0.634167 0.870218 0.459479 H\n0.365833 0.129782 0.959479 H\n0.870218 0.365833 0.709479 H\n0.348163 0.536888 0.005942 H\n0.536888 0.651837 0.255942 H\n0.463112 0.348163 0.755942 H\n0.651837 0.463112 0.505942 H\n0.034516 0.574158 0.914709 H\n0.574158 0.965484 0.164709 H\n0.425842 0.034516 0.664709 H\n0.965484 0.425842 0.414709 H\n0.035919 0.879238 0.039076 H\n0.879238 0.964081 0.289076 H\n0.120762 0.035919 0.789076 H\n0.964081 0.120762 0.539076 H\n0.348945 0.841241 0.130856 H\n0.841241 0.651055 0.380856 H\n0.158759 0.348945 0.880856 H\n0.651055 0.158759 0.630856 H\n0.220507 0.623748 0.885794 H\n0.623748 0.779493 0.135794 H\n0.376252 0.220507 0.635794 H\n0.779493 0.376252 0.385794 H\n0.098210 0.757257 0.898530 H\n0.757257 0.901790 0.148530 H\n0.242743 0.098210 0.648530 H\n0.901790 0.242743 0.398530 H\n0.221703 0.861973 0.982736 H\n0.861973 0.778297 0.232736 H\n0.138027 0.221703 0.732736 H\n0.778297 0.138027 0.482736 H\n0.343629 0.728032 0.970139 H\n0.728032 0.656371 0.220139 H\n0.271968 0.343629 0.720139 H\n0.656371 0.271968 0.470139 H\n0.432522 0.587895 0.521956 H\n0.587895 0.567478 0.771956 H\n0.412105 0.432522 0.271956 H\n0.567478 0.412105 0.021956 H\n0.357890 0.894388 0.429781 H\n0.894388 0.642110 0.679781 H\n0.105612 0.357890 0.179781 H\n0.642110 0.105612 0.929781 H\n0.050619 0.851756 0.537723 H\n0.851756 0.949381 0.787723 H\n0.148244 0.050619 0.287723 H\n0.949381 0.148244 0.037723 H\n0.297153 0.789824 0.719413 H\n0.789824 0.702847 0.969413 H\n0.210176 0.297153 0.469413 H\n0.702847 0.210176 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.86230164,
"energy_per_atom": -4.7309134075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.97430164,
"band_gap": 5.964700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.204000Z",
"spacegroup": 78
},
{
"id": "mp-626210",
"created_at": "2022-09-04T14:46:24.452340Z",
"structure_string": "Sr1 H16 O10\n1.0\n5.978275 0.000000 0.000000\n0.046005 6.508993 0.000000\n0.046903 0.041277 6.709603\nSr H O\n1 16 10\ndirect\n0.986560 0.014124 0.019260 Sr\n0.692955 0.655135 0.331917 H\n0.724630 0.651288 0.093332 H\n0.695467 0.331873 0.676921 H\n0.700395 0.088176 0.686204 H\n0.712348 0.676803 0.687372 H\n0.555723 0.794004 0.826569 H\n0.729280 0.338242 0.345521 H\n0.579460 0.220555 0.203591 H\n0.275087 0.328019 0.672228 H\n0.396307 0.222771 0.844652 H\n0.429530 0.812825 0.216113 H\n0.275854 0.697023 0.358598 H\n0.286076 0.090113 0.315634 H\n0.305599 0.335648 0.342270 H\n0.293565 0.677531 0.670060 H\n0.272211 0.923104 0.689166 H\n0.624529 0.512373 0.516542 O\n0.371965 0.505191 0.511838 O\n0.717846 0.744915 0.206720 O\n0.719949 0.209212 0.769814 O\n0.719317 0.777330 0.802129 O\n0.740919 0.239372 0.231461 O\n0.249750 0.219514 0.779227 O\n0.271527 0.818599 0.264358 O\n0.282946 0.221412 0.241091 O\n0.263769 0.796148 0.767487 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.677414120200787,
"density_atomic": 0.10341350235067447,
"volume": 261.08776307027284,
"volume_molar": 5.823360221935974,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -141.64763448,
"energy_per_atom": -5.246208684444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.77763448,
"band_gap": 3.4569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.996000Z",
"spacegroup": 1
},
{
"id": "mp-504704",
"created_at": "2022-09-04T14:46:20.960700Z",
"structure_string": "Ni4 Hg4 O2 F12\n1.0\n2.146505 6.071232 3.717856\n-2.146505 -6.071232 3.717855\n6.439515 0.000000 -3.717855\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.572926 0.250000 0.927074 F\n0.427074 0.750000 0.677074 F\n0.822926 0.750000 0.072926 F\n0.822926 0.750000 0.677074 F\n0.427074 0.354149 0.677074 F\n0.822926 0.145851 0.072926 F\n0.572926 0.645851 0.322926 F\n0.572926 0.250000 0.322926 F\n0.177074 0.250000 0.927074 F\n0.177074 0.854149 0.927074 F\n0.427074 0.750000 0.072926 F\n0.177074 0.250000 0.322926 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ni",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-Ni-O",
"density": 7.409254272764885,
"density_atomic": 0.07567809492168583,
"volume": 290.7049922803464,
"volume_molar": 7.957574468849815,
"formula_full": "Ni4 Hg4 O2 F12",
"formula_reduced": "Ni2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -98.93326455,
"energy_per_atom": -4.496966570454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.85126455,
"band_gap": 0.996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.120000Z",
"spacegroup": 227
},
{
"id": "mp-775216",
"created_at": "2022-09-04T14:46:24.447629Z",
"structure_string": "Li4 V4 Te4 O20\n1.0\n6.451288 0.000000 0.000000\n0.000000 7.960790 0.000000\n0.000000 0.000000 8.573657\nLi V Te O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.735093 0.198773 V\n0.750000 0.235093 0.301227 V\n0.250000 0.764907 0.698773 V\n0.750000 0.264907 0.801227 V\n0.750000 0.631509 0.144153 Te\n0.250000 0.131509 0.355847 Te\n0.750000 0.868491 0.644153 Te\n0.250000 0.368491 0.855847 Te\n0.250000 0.538514 0.138199 O\n0.750000 0.216484 0.105440 O\n0.534237 0.797941 0.156906 O\n0.965763 0.797941 0.156906 O\n0.250000 0.039674 0.152104 O\n0.750000 0.539674 0.347896 O\n0.034237 0.297941 0.343094 O\n0.465763 0.297941 0.343094 O\n0.250000 0.716484 0.394560 O\n0.750000 0.038514 0.361801 O\n0.250000 0.961486 0.638199 O\n0.750000 0.283516 0.605440 O\n0.534237 0.702059 0.656906 O\n0.965763 0.702059 0.656906 O\n0.250000 0.460326 0.652104 O\n0.750000 0.960326 0.847896 O\n0.034237 0.202059 0.843094 O\n0.465763 0.202059 0.843094 O\n0.250000 0.783516 0.894560 O\n0.750000 0.461486 0.861801 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.004712809321838,
"density_atomic": 0.07267436995909801,
"volume": 440.32029473403037,
"volume_molar": 8.28647123241568,
"formula_full": "Li4 V4 Te4 O20",
"formula_reduced": "LiVTeO5",
"formula_anonymous": "ABCD5",
"energy": -219.15546875,
"energy_per_atom": -6.8486083984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.61546875,
"band_gap": 2.5249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.704000Z",
"spacegroup": 62
}
]
}