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=decomposes_to&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12155",
"results": [
{
"id": "mp-1215043",
"created_at": "2022-09-04T14:48:03.890723Z",
"structure_string": "Ca6 Al12 O72\n1.0\n8.034306 -13.915827 0.000000\n8.034306 13.915827 0.000000\n0.000000 0.000000 9.065298\nCa Al O\n6 12 72\ndirect\n0.728798 0.247757 0.750000 Ca\n0.271202 0.752243 0.250000 Ca\n0.518960 0.271202 0.750000 Ca\n0.481040 0.728798 0.250000 Ca\n0.752243 0.481040 0.750000 Ca\n0.247757 0.518960 0.250000 Ca\n0.925882 0.482387 0.904632 Al\n0.074118 0.517613 0.095368 Al\n0.556505 0.074118 0.904632 Al\n0.074118 0.517613 0.404632 Al\n0.443495 0.925882 0.095368 Al\n0.925882 0.482387 0.595368 Al\n0.517613 0.443495 0.904632 Al\n0.443495 0.925882 0.404632 Al\n0.482387 0.556505 0.095368 Al\n0.556505 0.074118 0.595368 Al\n0.482387 0.556505 0.404632 Al\n0.517613 0.443495 0.595368 Al\n0.805489 0.385736 0.885515 O\n0.194511 0.614264 0.114485 O\n0.580247 0.194511 0.885515 O\n0.194511 0.614264 0.385515 O\n0.419753 0.805489 0.114485 O\n0.805489 0.385736 0.614485 O\n0.614264 0.419753 0.885515 O\n0.419753 0.805489 0.385515 O\n0.385736 0.580247 0.114485 O\n0.580247 0.194511 0.614485 O\n0.385736 0.580247 0.385515 O\n0.614264 0.419753 0.614485 O\n0.911881 0.234215 0.893665 O\n0.088119 0.765785 0.106335 O\n0.322334 0.088119 0.893665 O\n0.088119 0.765785 0.393665 O\n0.677666 0.911881 0.106335 O\n0.911881 0.234215 0.606335 O\n0.765785 0.677666 0.893665 O\n0.677666 0.911881 0.393665 O\n0.234215 0.322334 0.106335 O\n0.322334 0.088119 0.606335 O\n0.234215 0.322334 0.393665 O\n0.765785 0.677666 0.606335 O\n0.928485 0.550043 0.750000 O\n0.071515 0.449957 0.250000 O\n0.621559 0.071515 0.750000 O\n0.378441 0.928485 0.250000 O\n0.449957 0.378441 0.750000 O\n0.550043 0.621559 0.250000 O\n0.825602 0.189087 0.934971 O\n0.174398 0.810913 0.065029 O\n0.363484 0.174398 0.934971 O\n0.174398 0.810913 0.434971 O\n0.636516 0.825602 0.065029 O\n0.825602 0.189087 0.565029 O\n0.810913 0.636516 0.934971 O\n0.636516 0.825602 0.434971 O\n0.189087 0.363484 0.065029 O\n0.363484 0.174398 0.565029 O\n0.189087 0.363484 0.434971 O\n0.810913 0.636516 0.565029 O\n0.920178 0.004238 0.966475 O\n0.079822 0.995762 0.033525 O\n0.084061 0.079822 0.966475 O\n0.079822 0.995762 0.466475 O\n0.915939 0.920178 0.033525 O\n0.920178 0.004238 0.533525 O\n0.995762 0.915939 0.966475 O\n0.915939 0.920178 0.466475 O\n0.004238 0.084061 0.033525 O\n0.084061 0.079822 0.533525 O\n0.004238 0.084061 0.466475 O\n0.995762 0.915939 0.533525 O\n0.541573 0.564722 0.925148 O\n0.458427 0.435278 0.074852 O\n0.023149 0.458427 0.925148 O\n0.458427 0.435278 0.425148 O\n0.976851 0.541573 0.074852 O\n0.541573 0.564722 0.574852 O\n0.435278 0.976851 0.925148 O\n0.976851 0.541573 0.425148 O\n0.564722 0.023149 0.074852 O\n0.023149 0.458427 0.574852 O\n0.564722 0.023149 0.425148 O\n0.435278 0.976851 0.574852 O\n0.926291 0.299017 0.750000 O\n0.073709 0.700983 0.250000 O\n0.372727 0.073709 0.750000 O\n0.627273 0.926291 0.250000 O\n0.700983 0.627273 0.750000 O\n0.299017 0.372727 0.250000 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 1.405880316852537,
"density_atomic": 0.04439898472308574,
"volume": 2027.0733792974215,
"volume_molar": 13.563690245531047,
"formula_full": "Ca6 Al12 O72",
"formula_reduced": "CaAl2O12",
"formula_anonymous": "AB2C12",
"energy": -497.61466472,
"energy_per_atom": -5.5290518302222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.61466472,
"band_gap": 0.2233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.98626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.572000Z",
"spacegroup": 176
},
{
"id": "mp-976868",
"created_at": "2022-09-04T14:48:03.906927Z",
"structure_string": "Ni2 H4 Se2 O10\n1.0\n-3.720352 3.589210 0.031005\n-3.486796 -0.001042 -7.161030\n-3.718607 -3.587418 0.029125\nNi H Se O\n2 4 2 10\ndirect\n0.500060 0.500084 0.999897 Ni\n0.499699 0.000139 0.000037 Ni\n0.992833 0.999533 0.728502 H\n0.771716 0.500327 0.507491 H\n0.228387 0.499520 0.492660 H\n0.007383 0.000466 0.271581 H\n0.190817 0.249962 0.309259 Se\n0.809107 0.750119 0.690664 Se\n0.433833 0.250321 0.065046 O\n0.566163 0.749664 0.934983 O\n0.135557 0.066780 0.174739 O\n0.325028 0.433317 0.364191 O\n0.674964 0.566591 0.635937 O\n0.864302 0.933398 0.825136 O\n0.247349 0.109834 0.633989 O\n0.865644 0.388868 0.255889 O\n0.134277 0.611124 0.744212 O\n0.752879 0.889954 0.365780 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-Ni-O-Se",
"density": 3.801530821904123,
"density_atomic": 0.09379691024406167,
"volume": 191.9039758683265,
"volume_molar": 6.420404194903918,
"formula_full": "Ni2 H4 Se2 O10",
"formula_reduced": "NiH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -101.99903981,
"energy_per_atom": -5.666613322777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.04703981,
"band_gap": 1.8086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.968000Z",
"spacegroup": 15
},
{
"id": "mp-1177676",
"created_at": "2022-09-04T14:48:04.024468Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.741150 0.000000 0.000000\n4.864022 8.453595 0.000000\n-0.020766 -0.092655 -14.320486\nLi V P O\n6 6 16 58\ndirect\n0.089430 0.324231 0.445344 Li\n0.691339 0.920391 0.938876 Li\n0.095766 0.775729 0.940018 Li\n0.229181 0.907396 0.442961 Li\n0.774198 0.686515 0.059482 Li\n0.939749 0.958921 0.496238 Li\n0.567502 0.004524 0.746197 V\n0.436999 0.000680 0.250525 V\n0.002534 0.432830 0.246379 V\n0.996947 0.561132 0.748929 V\n0.433574 0.432616 0.750683 V\n0.558336 0.565196 0.257356 V\n0.230652 0.313037 0.154056 P\n0.087405 0.311267 0.659131 P\n0.694383 0.775724 0.662616 P\n0.337157 0.671443 0.868152 P\n0.328812 0.667086 0.369836 P\n0.681242 0.908252 0.157869 P\n0.780425 0.084888 0.338450 P\n0.090259 0.771222 0.157990 P\n0.914911 0.225595 0.840569 P\n0.224283 0.911357 0.657513 P\n0.312272 0.089010 0.836347 P\n0.666097 0.334076 0.633080 P\n0.665935 0.335771 0.134757 P\n0.304851 0.221510 0.337462 P\n0.914835 0.691477 0.337018 P\n0.771322 0.682067 0.843637 P\n0.206782 0.216432 0.418198 O\n0.259208 0.343515 0.669644 O\n0.999748 0.227376 0.925520 O\n0.085903 0.340191 0.170378 O\n0.380616 0.475344 0.181479 O\n0.344774 0.528832 0.820155 O\n0.539357 0.615405 0.672770 O\n0.761927 0.757469 0.933566 O\n0.661197 0.740486 0.166870 O\n0.185895 0.512891 0.327021 O\n0.089928 0.471622 0.675531 O\n0.482561 0.673344 0.326437 O\n0.342542 0.672540 0.971834 O\n0.324681 0.663557 0.473418 O\n0.484605 0.823330 0.827365 O\n0.100902 0.619825 0.177179 O\n0.182582 0.664687 0.829547 O\n0.653834 0.911315 0.670821 O\n0.799110 0.010567 0.240787 O\n0.797767 0.001570 0.419307 O\n0.743880 0.979852 0.065910 O\n0.519005 0.898188 0.181722 O\n0.324475 0.815330 0.329987 O\n0.741329 0.082469 0.835739 O\n0.382215 0.910502 0.673205 O\n0.084589 0.741111 0.673804 O\n0.991504 0.200607 0.744657 O\n0.016090 0.235444 0.567898 O\n0.002627 0.798496 0.416680 O\n0.917175 0.260806 0.335859 O\n0.618115 0.079963 0.328083 O\n0.257772 0.916840 0.169254 O\n0.671023 0.186982 0.676565 O\n0.473492 0.095503 0.819580 O\n0.224251 0.994453 0.918216 O\n0.214322 0.975364 0.565495 O\n0.210234 0.013111 0.740981 O\n0.341021 0.082831 0.338842 O\n0.817579 0.340860 0.180336 O\n0.906923 0.379726 0.820953 O\n0.524046 0.183551 0.181923 O\n0.669221 0.332229 0.031652 O\n0.670817 0.334299 0.529883 O\n0.517699 0.330236 0.677708 O\n0.922847 0.538161 0.327608 O\n0.814291 0.483999 0.678671 O\n0.342534 0.260760 0.833617 O\n0.212143 0.198715 0.241114 O\n0.236374 0.243585 0.064410 O\n0.466015 0.380568 0.327685 O\n0.662436 0.482814 0.175204 O\n0.621162 0.521875 0.824334 O\n0.919339 0.661416 0.841559 O\n0.008988 0.760167 0.067362 O\n0.987487 0.787238 0.240068 O\n0.739689 0.652473 0.333084 O\n0.794462 0.795094 0.580552 O\n0.792977 0.797401 0.758818 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.493555801430235,
"density_atomic": 0.0729271137469769,
"volume": 1179.25961389861,
"volume_molar": 8.257752776140327,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.5589920000001,
"energy_per_atom": -7.634406883720931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.512992,
"band_gap": 0.8109999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.325000Z",
"spacegroup": 1
},
{
"id": "mp-1046534",
"created_at": "2022-09-04T14:48:04.061917Z",
"structure_string": "Mg2 Ti2 Si2 O10\n1.0\n4.189805 3.268970 0.000000\n-4.189805 3.268970 0.000000\n0.000000 3.002731 6.500597\nMg Ti Si O\n2 2 2 10\ndirect\n0.833269 0.176232 0.745514 Mg\n0.176232 0.833269 0.245514 Mg\n0.494696 0.508646 0.493614 Ti\n0.508646 0.494696 0.993614 Ti\n0.173400 0.827095 0.760144 Si\n0.827095 0.173400 0.260144 Si\n0.395499 0.827292 0.883514 O\n0.173468 0.605569 0.637446 O\n0.605569 0.173468 0.137446 O\n0.827292 0.395499 0.383514 O\n0.774196 0.870412 0.421977 O\n0.129264 0.228867 0.100104 O\n0.228867 0.129264 0.600104 O\n0.870412 0.774196 0.921977 O\n0.412544 0.591879 0.261456 O\n0.591879 0.412544 0.761456 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.3618414244861192,
"density_atomic": 0.08985287924817732,
"volume": 178.0688624991899,
"volume_molar": 6.702223468395044,
"formula_full": "Mg2 Ti2 Si2 O10",
"formula_reduced": "MgTiSiO5",
"formula_anonymous": "ABCD5",
"energy": -131.2602488,
"energy_per_atom": -8.20376555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.3902488,
"band_gap": 2.8125,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.021000Z",
"spacegroup": 9
},
{
"id": "mp-1227765",
"created_at": "2022-09-04T14:48:04.081319Z",
"structure_string": "Ba1 Sr1 Er1 Cu3 O7\n1.0\n3.781494 0.000000 0.000000\n0.000000 3.899427 0.000000\n0.000000 0.000000 11.661691\nBa Sr Er Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.179808 Ba\n0.500000 0.500000 0.820577 Sr\n0.500000 0.500000 0.502902 Er\n0.000000 0.000000 0.355308 Cu\n0.000000 0.000000 0.650577 Cu\n0.000000 0.000000 0.996496 Cu\n0.000000 0.000000 0.157695 O\n0.000000 0.000000 0.835128 O\n0.500000 0.000000 0.383254 O\n0.500000 0.000000 0.621688 O\n0.000000 0.500000 0.380865 O\n0.000000 0.500000 0.625525 O\n0.000000 0.500000 0.990177 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Er",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Er-O-Sr",
"density": 6.709776345608942,
"density_atomic": 0.07559927184070504,
"volume": 171.95932822464553,
"volume_molar": 7.965871381260434,
"formula_full": "Ba1 Sr1 Er1 Cu3 O7",
"formula_reduced": "BaSrErCu3O7",
"formula_anonymous": "ABCD3E7",
"energy": -83.86153532,
"energy_per_atom": -6.450887332307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.05253532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.472000Z",
"spacegroup": 25
},
{
"id": "mp-1442990",
"created_at": "2022-09-04T14:48:02.521152Z",
"structure_string": "Ca1 Mn4 O8\n1.0\n5.890420 -2.995319 0.000000\n5.890420 2.995319 0.000000\n4.367279 0.000000 4.959420\nCa Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.301436 0.758537 0.758537 O\n0.241463 0.241463 0.698564 O\n0.698564 0.241463 0.241463 O\n0.241463 0.698564 0.241463 O\n0.274960 0.274960 0.274960 O\n0.725040 0.725040 0.725040 O\n0.758537 0.301436 0.758537 O\n0.758537 0.758537 0.301436 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.6798921960385242,
"density_atomic": 0.07428363102996549,
"volume": 175.00490780742655,
"volume_molar": 8.106955296208811,
"formula_full": "Ca1 Mn4 O8",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -106.01856358,
"energy_per_atom": -8.155274121538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.85056358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0002036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.098000Z",
"spacegroup": 166
},
{
"id": "mp-1213636",
"created_at": "2022-09-04T14:48:03.676019Z",
"structure_string": "Er16 Ni36 P22\n1.0\n8.943369 -15.490369 0.000000\n8.943369 15.490369 0.000000\n0.000000 0.000000 3.779664\nEr Ni P\n16 36 22\ndirect\n0.950381 0.475190 0.500000 Er\n0.524810 0.475190 0.500000 Er\n0.524810 0.049619 0.500000 Er\n0.522200 0.261100 0.500000 Er\n0.738900 0.261100 0.500000 Er\n0.738900 0.477800 0.500000 Er\n0.560189 0.780095 0.000000 Er\n0.219905 0.780095 0.000000 Er\n0.219905 0.439811 0.000000 Er\n0.784751 0.001665 0.000000 Er\n0.998335 0.783086 0.000000 Er\n0.784751 0.783086 0.000000 Er\n0.216914 0.215249 0.000000 Er\n0.998335 0.215249 0.000000 Er\n0.216914 0.001665 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.422979 0.711490 0.500000 Ni\n0.288510 0.711490 0.500000 Ni\n0.288510 0.577021 0.500000 Ni\n0.706907 0.076724 0.500000 Ni\n0.923276 0.630184 0.500000 Ni\n0.706907 0.630184 0.500000 Ni\n0.369816 0.293093 0.500000 Ni\n0.923276 0.293093 0.500000 Ni\n0.369816 0.076724 0.500000 Ni\n0.372002 0.397826 0.000000 Ni\n0.602174 0.974176 0.000000 Ni\n0.372002 0.974176 0.000000 Ni\n0.025824 0.627998 0.000000 Ni\n0.602174 0.627998 0.000000 Ni\n0.025824 0.397826 0.000000 Ni\n0.369878 0.184939 0.000000 Ni\n0.815061 0.184939 0.000000 Ni\n0.815061 0.630122 0.000000 Ni\n0.809009 0.404505 0.000000 Ni\n0.595495 0.404505 0.000000 Ni\n0.595495 0.190991 0.000000 Ni\n0.144787 0.072394 0.500000 Ni\n0.927606 0.072394 0.500000 Ni\n0.927606 0.855213 0.500000 Ni\n0.368280 0.496063 0.500000 Ni\n0.503937 0.872217 0.500000 Ni\n0.368280 0.872217 0.500000 Ni\n0.127783 0.631720 0.500000 Ni\n0.503937 0.631720 0.500000 Ni\n0.127783 0.496063 0.500000 Ni\n0.227410 0.613705 0.000000 Ni\n0.386295 0.613705 0.000000 Ni\n0.386295 0.772590 0.000000 Ni\n0.712659 0.856329 0.500000 Ni\n0.143671 0.856329 0.500000 Ni\n0.143671 0.287341 0.500000 Ni\n0.666667 0.333333 0.000000 P\n0.287535 0.143768 0.500000 P\n0.856232 0.143768 0.500000 P\n0.856232 0.712465 0.500000 P\n0.667741 0.121632 0.000000 P\n0.878368 0.546109 0.000000 P\n0.667741 0.546109 0.000000 P\n0.453891 0.332259 0.000000 P\n0.878368 0.332259 0.000000 P\n0.453891 0.121632 0.000000 P\n0.087465 0.543732 0.000000 P\n0.456268 0.543732 0.000000 P\n0.456268 0.912535 0.000000 P\n0.283917 0.355177 0.500000 P\n0.644823 0.928740 0.500000 P\n0.283917 0.928740 0.500000 P\n0.071260 0.716083 0.500000 P\n0.644823 0.716083 0.500000 P\n0.071260 0.355177 0.500000 P\n0.857240 0.928620 0.500000 P\n0.071380 0.928620 0.500000 P\n0.071380 0.142760 0.500000 P\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Er",
"Ni",
"P"
],
"chemical_system": "Er-Ni-P",
"density": 8.674257934291523,
"density_atomic": 0.0706619497555939,
"volume": 1047.2397132537635,
"volume_molar": 8.522466165778653,
"formula_full": "Er16 Ni36 P22",
"formula_reduced": "Er8Ni18P11",
"formula_anonymous": "A8B11C18",
"energy": -473.09454464,
"energy_per_atom": -6.393169522162162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.09454464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.160000Z",
"spacegroup": 187
},
{
"id": "mp-8630",
"created_at": "2022-09-04T14:48:03.728736Z",
"structure_string": "Sb4 Ir4 S4\n1.0\n6.104267 0.000000 0.000000\n0.000000 6.104267 0.000000\n0.000000 0.000000 6.104267\nSb Ir S\n4 4 4\ndirect\n0.376774 0.376774 0.376774 Sb\n0.123226 0.623226 0.876774 Sb\n0.876774 0.123226 0.623226 Sb\n0.623226 0.876774 0.123226 Sb\n0.986540 0.513460 0.486540 Ir\n0.513460 0.486540 0.986540 Ir\n0.486540 0.986540 0.513460 Ir\n0.013460 0.013460 0.013460 Ir\n0.383358 0.116642 0.883358 S\n0.116642 0.883358 0.383358 S\n0.883358 0.383358 0.116642 S\n0.616642 0.616642 0.616642 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Ir",
"S"
],
"chemical_system": "Ir-S-Sb",
"density": 10.105023739742682,
"density_atomic": 0.05275707171230819,
"volume": 227.4576584810792,
"volume_molar": 11.414850302608892,
"formula_full": "Sb4 Ir4 S4",
"formula_reduced": "SbIrS",
"formula_anonymous": "ABC",
"energy": -76.99425261,
"energy_per_atom": -6.416187717500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.21425261,
"band_gap": 1.3963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.045000Z",
"spacegroup": 198
},
{
"id": "mp-1187677",
"created_at": "2022-09-04T14:48:03.869704Z",
"structure_string": "Yb1 Cu1 Pd2\n1.0\n0.000000 3.199643 3.199643\n3.199643 0.000000 3.199643\n3.199643 3.199643 0.000000\nYb Cu Pd\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Yb\n0.250001 0.250001 0.250001 Cu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Pd"
],
"chemical_system": "Cu-Pd-Yb",
"density": 11.391285095683104,
"density_atomic": 0.061055588512636476,
"volume": 65.5140683669298,
"volume_molar": 9.863373536647867,
"formula_full": "Yb1 Cu1 Pd2",
"formula_reduced": "YbCuPd2",
"formula_anonymous": "ABC2",
"energy": -18.26755837,
"energy_per_atom": -4.5668895925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.26755837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.622000Z",
"spacegroup": 225
},
{
"id": "mp-504646",
"created_at": "2022-09-04T14:48:03.905528Z",
"structure_string": "In10 Bi6 S24\n1.0\n1.960615 16.758592 0.000000\n-1.960615 16.758592 0.000000\n0.000000 0.146669 14.565237\nIn Bi S\n10 6 24\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.216772 0.216772 0.582248 In\n0.783228 0.783228 0.417752 In\n0.402364 0.402364 0.496455 In\n0.597636 0.597636 0.503545 In\n0.673422 0.673422 0.780282 In\n0.326578 0.326578 0.219718 In\n0.928382 0.928382 0.721838 In\n0.071618 0.071618 0.278162 In\n0.134961 0.134961 0.014666 Bi\n0.865039 0.865039 0.985334 Bi\n0.319796 0.319796 0.732802 Bi\n0.680204 0.680204 0.267198 Bi\n0.552851 0.552851 0.790065 Bi\n0.447149 0.447149 0.209935 Bi\n0.994024 0.994024 0.818359 S\n0.005976 0.005976 0.181641 S\n0.062114 0.062114 0.598584 S\n0.937886 0.937886 0.401416 S\n0.114412 0.114412 0.819119 S\n0.885588 0.885588 0.180881 S\n0.222093 0.222093 0.760920 S\n0.777907 0.777907 0.239080 S\n0.395011 0.395011 0.812899 S\n0.604989 0.604989 0.187101 S\n0.465433 0.465433 0.606346 S\n0.534567 0.534567 0.393654 S\n0.553133 0.553133 0.972905 S\n0.446867 0.446867 0.027095 S\n0.661952 0.661952 0.601809 S\n0.338048 0.338048 0.398191 S\n0.804674 0.804674 0.852243 S\n0.195326 0.195326 0.147757 S\n0.873259 0.873259 0.604480 S\n0.126741 0.126741 0.395520 S\n0.772013 0.772013 0.591157 S\n0.227987 0.227987 0.408843 S\n0.682608 0.682608 0.958444 S\n0.317392 0.317392 0.041556 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"In",
"Bi",
"S"
],
"chemical_system": "Bi-In-S",
"density": 5.502412862915977,
"density_atomic": 0.041790983430519096,
"volume": 957.1442621469592,
"volume_molar": 14.410143685688318,
"formula_full": "In10 Bi6 S24",
"formula_reduced": "In5(BiS4)3",
"formula_anonymous": "A3B5C12",
"energy": -177.42377308,
"energy_per_atom": -4.435594327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.35177308,
"band_gap": 1.4268999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.385000Z",
"spacegroup": 12
},
{
"id": "mp-1208673",
"created_at": "2022-09-04T14:48:04.079236Z",
"structure_string": "Sr4 Os4 O8\n1.0\n-3.115943 3.115943 6.198946\n3.115943 -3.115943 6.198946\n3.115943 3.115943 -6.198946\nSr Os O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Sr\n0.375000 0.625000 0.750000 Sr\n0.375000 0.625000 0.250000 Sr\n0.375000 0.125000 0.750000 Sr\n0.375000 0.125000 0.250000 Os\n0.875000 0.125000 0.750000 Os\n0.875000 0.125000 0.250000 Os\n0.875000 0.625000 0.750000 Os\n0.173348 0.373338 0.199989 O\n0.173348 0.973359 0.800011 O\n0.123338 0.423348 0.699989 O\n0.576652 0.876662 0.300011 O\n0.723359 0.423348 0.300011 O\n0.576652 0.276641 0.699989 O\n0.626662 0.826652 0.800011 O\n0.026641 0.826652 0.199989 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Os",
"O"
],
"chemical_system": "O-Os-Sr",
"density": 8.548738918952134,
"density_atomic": 0.06646042728996977,
"volume": 240.7447657564899,
"volume_molar": 9.061242916367561,
"formula_full": "Sr4 Os4 O8",
"formula_reduced": "SrOsO2",
"formula_anonymous": "ABC2",
"energy": -114.91595082,
"energy_per_atom": -7.18224692625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.41995082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5979774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.392000Z",
"spacegroup": 141
},
{
"id": "mp-762644",
"created_at": "2022-09-04T14:48:04.137746Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n-2.706584 4.687930 0.000001\n-0.000001 0.000007 24.234837\n5.413166 -0.000002 0.000000\nLi Fe Si O\n6 6 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.166666 0.000000 Li\n0.000000 0.666667 0.000000 Li\n0.000000 0.333334 0.000000 Li\n0.000000 0.833334 0.000000 Li\n0.499999 0.916667 0.999999 Fe\n0.499999 0.583333 0.499999 Fe\n0.000001 0.250000 0.499999 Fe\n0.500001 0.416667 0.000002 Fe\n0.500000 0.083333 0.500001 Fe\n0.999999 0.750000 0.500000 Fe\n0.500000 0.166666 0.000000 Si\n0.500000 0.666668 0.000000 Si\n0.500000 0.333334 0.500000 Si\n0.500000 0.833332 0.500000 Si\n0.000000 0.000001 0.500000 Si\n0.000000 0.499999 0.500000 Si\n0.788212 0.203887 0.185069 O\n0.788220 0.703898 0.185091 O\n0.814909 0.462769 0.211779 O\n0.814931 0.962780 0.211788 O\n0.396871 0.129436 0.185093 O\n0.396860 0.629447 0.185070 O\n0.396871 0.370564 0.211779 O\n0.396860 0.870553 0.211789 O\n0.814908 0.037231 0.603128 O\n0.814931 0.537220 0.603140 O\n0.788211 0.296113 0.603141 O\n0.788219 0.796103 0.603127 O\n0.211789 0.296113 0.396859 O\n0.211781 0.796103 0.396873 O\n0.185092 0.037231 0.396872 O\n0.185069 0.537220 0.396860 O\n0.603129 0.370564 0.788222 O\n0.603141 0.870553 0.788211 O\n0.603128 0.129436 0.814907 O\n0.603141 0.629447 0.814931 O\n0.185092 0.462769 0.788221 O\n0.185069 0.962780 0.788212 O\n0.211788 0.203887 0.814931 O\n0.211780 0.703898 0.814909 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.5089537082880096,
"density_atomic": 0.06829309835079478,
"volume": 614.9962589815815,
"volume_molar": 8.818081043953567,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -319.00362131,
"energy_per_atom": -7.595324316904763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.97962131,
"band_gap": 2.6683000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.790000Z",
"spacegroup": 181
}
]
}