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=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12191",
"results": [
{
"id": "mp-1227108",
"created_at": "2022-09-04T14:39:22.887635Z",
"structure_string": "Ca2 Y2 Nb4 O14\n1.0\n-3.657374 3.745228 5.269676\n3.657374 -3.745228 5.269676\n3.657374 3.745228 -5.269676\nCa Y Nb O\n2 2 4 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.367203 0.617203 0.750000 O\n0.632797 0.382797 0.250000 O\n0.319339 0.069339 0.250000 O\n0.911220 0.661220 0.250000 O\n0.329948 0.669900 0.246545 O\n0.923355 0.083403 0.253455 O\n0.329948 0.083403 0.660049 O\n0.923355 0.669900 0.839951 O\n0.680661 0.930661 0.750000 O\n0.088780 0.338780 0.750000 O\n0.670052 0.330100 0.753455 O\n0.076645 0.916597 0.746545 O\n0.670052 0.916597 0.339951 O\n0.076645 0.330100 0.160049 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Y",
"density": 4.909126694383401,
"density_atomic": 0.07619581887530175,
"volume": 288.72975347904713,
"volume_molar": 7.9035055320496435,
"formula_full": "Ca2 Y2 Nb4 O14",
"formula_reduced": "CaYNb2O7",
"formula_anonymous": "ABC2D7",
"energy": -199.58606391,
"energy_per_atom": -9.072093814090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.96806391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.962000Z",
"spacegroup": 74
},
{
"id": "mp-1175685",
"created_at": "2022-09-04T14:39:22.897523Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.119769 0.000000 0.000000\n-1.753176 7.433039 0.000000\n-1.588184 -1.498162 7.515807\nLi Mn Co O\n9 2 5 16\ndirect\n0.494191 0.123652 0.869581 Li\n0.499134 0.997505 0.506184 Li\n0.499586 0.372278 0.621762 Li\n0.500116 0.248727 0.252010 Li\n0.507285 0.629210 0.383247 Li\n0.498912 0.500290 0.000677 Li\n0.498658 0.873736 0.123850 Li\n0.503546 0.753453 0.741413 Li\n0.002875 0.876173 0.626123 Li\n0.001881 0.001439 0.997294 Mn\n0.994389 0.500988 0.500477 Mn\n0.001299 0.754131 0.258315 Co\n0.994393 0.628904 0.867431 Co\n0.004575 0.376939 0.126304 Co\n0.001752 0.247884 0.748201 Co\n0.001982 0.121378 0.383710 Co\n0.784274 0.129240 0.120387 O\n0.781088 0.013815 0.768592 O\n0.784218 0.379628 0.876842 O\n0.761292 0.257163 0.496734 O\n0.771085 0.614889 0.622483 O\n0.769119 0.501300 0.265915 O\n0.767354 0.880433 0.363915 O\n0.767043 0.760770 0.999984 O\n0.225388 0.133153 0.624359 O\n0.228027 0.998490 0.237034 O\n0.216620 0.372871 0.376952 O\n0.241118 0.239802 0.003974 O\n0.223582 0.616331 0.124738 O\n0.219092 0.490298 0.732429 O\n0.224165 0.869761 0.886224 O\n0.231960 0.735367 0.492863 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1975499963749545,
"density_atomic": 0.11188131989322853,
"volume": 286.0173622418693,
"volume_molar": 5.382615047576395,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.22225799,
"energy_per_atom": -6.5069455621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.70425799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.249000Z",
"spacegroup": 1
},
{
"id": "mp-775902",
"created_at": "2022-09-04T14:39:22.903313Z",
"structure_string": "Li2 V6 O2 F22\n1.0\n5.286813 0.000000 0.000000\n0.045790 5.452383 0.000000\n0.024754 2.622731 15.236148\nLi V O F\n2 6 2 22\ndirect\n0.812932 0.699880 0.160687 Li\n0.230721 0.185655 0.176566 Li\n0.472793 0.858587 0.339696 V\n0.012966 0.008439 0.998598 V\n0.000574 0.666453 0.667279 V\n0.505377 0.506260 0.989502 V\n0.001612 0.327657 0.344378 V\n0.500456 0.166324 0.667332 V\n0.069120 0.959297 0.108768 O\n0.281483 0.123435 0.312425 O\n0.199013 0.975663 0.644543 F\n0.314702 0.811884 0.970757 F\n0.698824 0.855631 0.690810 F\n0.087054 0.624445 0.779065 F\n0.434366 0.761151 0.454978 F\n0.920438 0.707929 0.554579 F\n0.576134 0.876710 0.218422 F\n0.600909 0.539373 0.880265 F\n0.203237 0.627699 0.315197 F\n0.302415 0.475950 0.643349 F\n0.203408 0.325458 0.969948 F\n0.794608 0.682431 0.027713 F\n0.710433 0.536676 0.351113 F\n0.801105 0.358206 0.689250 F\n0.414260 0.458203 0.108221 F\n0.085034 0.290623 0.454915 F\n0.415742 0.128932 0.779083 F\n0.940855 0.379673 0.220277 F\n0.583940 0.201141 0.554912 F\n0.897631 0.026944 0.887324 F\n0.691150 0.200020 0.019437 F\n0.788405 0.040381 0.359265 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.909371811935582,
"density_atomic": 0.0728608932783359,
"volume": 439.1930782094147,
"volume_molar": 8.265257930608701,
"formula_full": "Li2 V6 O2 F22",
"formula_reduced": "LiV3OF11",
"formula_anonymous": "ABC3D11",
"energy": -205.29849744,
"energy_per_atom": -6.415578045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.56049744,
"band_gap": 1.2936,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.783000Z",
"spacegroup": 1
},
{
"id": "mp-568044",
"created_at": "2022-09-04T14:39:22.916300Z",
"structure_string": "K4 Sm8 Cl20\n1.0\n7.124240 0.000000 0.000000\n0.000000 8.658813 0.000000\n0.000000 0.018924 13.369556\nK Sm Cl\n4 8 20\ndirect\n0.053023 0.498754 0.832836 K\n0.553023 0.501246 0.667164 K\n0.946977 0.501246 0.167164 K\n0.446977 0.498754 0.332836 K\n0.470004 0.205500 0.999792 Sm\n0.529996 0.794500 0.000208 Sm\n0.897830 0.008649 0.157973 Sm\n0.970004 0.794500 0.500208 Sm\n0.397830 0.991351 0.342027 Sm\n0.029996 0.205500 0.499792 Sm\n0.602170 0.008649 0.657973 Sm\n0.102170 0.991351 0.842027 Sm\n0.329003 0.524500 0.077692 Cl\n0.670997 0.475500 0.922308 Cl\n0.548136 0.793038 0.499767 Cl\n0.661504 0.761663 0.204186 Cl\n0.161504 0.238337 0.295814 Cl\n0.829003 0.475500 0.422308 Cl\n0.451864 0.206962 0.500233 Cl\n0.692303 0.023672 0.865554 Cl\n0.338496 0.238337 0.795814 Cl\n0.048136 0.206962 0.000233 Cl\n0.351743 0.750780 0.813815 Cl\n0.148257 0.750780 0.313815 Cl\n0.851743 0.249220 0.686185 Cl\n0.838496 0.761663 0.704186 Cl\n0.307697 0.976328 0.134446 Cl\n0.170997 0.524500 0.577692 Cl\n0.951864 0.793038 0.999767 Cl\n0.648257 0.249220 0.186185 Cl\n0.807697 0.023672 0.365554 Cl\n0.192303 0.976328 0.634446 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Sm",
"Cl"
],
"chemical_system": "Cl-K-Sm",
"density": 4.164431414542996,
"density_atomic": 0.03880039006854103,
"volume": 824.7339767324988,
"volume_molar": 15.520825304492728,
"formula_full": "K4 Sm8 Cl20",
"formula_reduced": "KSm2Cl5",
"formula_anonymous": "AB2C5",
"energy": -153.42524306,
"energy_per_atom": -4.794538845625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.14524306,
"band_gap": 0.3618999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.822000Z",
"spacegroup": 14
},
{
"id": "mp-760301",
"created_at": "2022-09-04T14:39:22.925664Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.878271 8.468722 0.000000\n-4.878271 8.468722 0.000000\n0.000000 0.001294 13.894165\nLi V P O\n6 6 16 58\ndirect\n0.321987 0.909875 0.560605 Li\n0.316389 0.775193 0.057371 Li\n0.909875 0.321987 0.060605 Li\n0.224415 0.678372 0.442044 Li\n0.775193 0.316389 0.557371 Li\n0.678372 0.224415 0.942044 Li\n0.434409 0.566497 0.248591 V\n0.566497 0.434409 0.748591 V\n0.997371 0.568921 0.750203 V\n0.006142 0.433620 0.254560 V\n0.568921 0.997371 0.250203 V\n0.433620 0.006142 0.754560 V\n0.773058 0.914213 0.842942 P\n0.914213 0.773058 0.342942 P\n0.315862 0.914105 0.344053 P\n0.668580 0.665340 0.127268 P\n0.665340 0.668580 0.627268 P\n0.316586 0.772543 0.842253 P\n0.226728 0.683629 0.659364 P\n0.914105 0.315862 0.844053 P\n0.082476 0.687498 0.154083 P\n0.772543 0.316586 0.342253 P\n0.683629 0.226728 0.159364 P\n0.337061 0.332138 0.373254 P\n0.332138 0.337061 0.873254 P\n0.687498 0.082476 0.654083 P\n0.086057 0.229726 0.657603 P\n0.229726 0.086057 0.157603 P\n0.764330 0.000101 0.564458 O\n0.743558 0.913893 0.335836 O\n0.000101 0.764330 0.064458 O\n0.913893 0.743558 0.835836 O\n0.617923 0.906215 0.824188 O\n0.665605 0.813751 0.173631 O\n0.476963 0.904792 0.323590 O\n0.238994 0.993648 0.070920 O\n0.343163 0.914860 0.833569 O\n0.813751 0.665605 0.673631 O\n0.906215 0.617923 0.324188 O\n0.513383 0.816494 0.667871 O\n0.659136 0.665822 0.020467 O\n0.665822 0.659136 0.520467 O\n0.512595 0.669314 0.170164 O\n0.904792 0.476963 0.823590 O\n0.816494 0.513383 0.167871 O\n0.338961 0.743539 0.338454 O\n0.205474 0.794371 0.750381 O\n0.243929 0.756297 0.568623 O\n0.247121 0.758875 0.933729 O\n0.477189 0.617595 0.820683 O\n0.669314 0.512595 0.670164 O\n0.255827 0.659527 0.162178 O\n0.617595 0.477189 0.320683 O\n0.914860 0.343163 0.333569 O\n0.000625 0.792929 0.249558 O\n0.004903 0.759367 0.431100 O\n0.993648 0.238994 0.570920 O\n0.084002 0.658807 0.663244 O\n0.381236 0.522144 0.677552 O\n0.743539 0.338961 0.838454 O\n0.331575 0.486554 0.330895 O\n0.522144 0.381236 0.177552 O\n0.756297 0.243929 0.068623 O\n0.758875 0.247121 0.433729 O\n0.794371 0.205474 0.250381 O\n0.659527 0.255827 0.662178 O\n0.184701 0.481315 0.826959 O\n0.092569 0.525125 0.177555 O\n0.486554 0.331575 0.830895 O\n0.338972 0.330707 0.979763 O\n0.330707 0.338972 0.479763 O\n0.481315 0.184701 0.326959 O\n0.093486 0.382776 0.676751 O\n0.186007 0.333443 0.327654 O\n0.658807 0.084002 0.163244 O\n0.792929 0.000625 0.749558 O\n0.759367 0.004903 0.931100 O\n0.525125 0.092569 0.677555 O\n0.333443 0.186007 0.827654 O\n0.382776 0.093486 0.176751 O\n0.083979 0.255782 0.160219 O\n0.992456 0.244955 0.936617 O\n0.004234 0.205145 0.753501 O\n0.255782 0.083979 0.660219 O\n0.244955 0.992456 0.436617 O\n0.205145 0.004234 0.253501 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.561428690882994,
"density_atomic": 0.07491214008030311,
"volume": 1148.0115226692376,
"volume_molar": 8.038938353041953,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -655.8906926200001,
"energy_per_atom": -7.6266359606976755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.84469262,
"band_gap": 1.1332,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.247000Z",
"spacegroup": 9
},
{
"id": "mp-755014",
"created_at": "2022-09-04T14:39:22.933536Z",
"structure_string": "Li5 Ti2 Ni3 O10\n1.0\n5.098525 0.138879 0.108235\n-1.090507 5.017185 -0.162786\n-1.575980 -2.685490 7.077493\nLi Ti Ni O\n5 2 3 10\ndirect\n0.216210 0.901087 0.395651 Li\n0.409834 0.302183 0.798070 Li\n0.500000 0.500000 0.500000 Li\n0.590166 0.697817 0.201930 Li\n0.783790 0.098913 0.604349 Li\n0.106272 0.717294 0.692789 Ti\n0.893728 0.282706 0.307211 Ti\n0.000000 0.500000 0.000000 Ni\n0.698017 0.893305 0.900015 Ni\n0.301983 0.106695 0.099985 Ni\n0.049644 0.082492 0.844064 O\n0.325085 0.695725 0.941733 O\n0.134572 0.321417 0.540723 O\n0.220766 0.488430 0.229607 O\n0.438081 0.889298 0.658018 O\n0.561919 0.110702 0.341983 O\n0.779234 0.511570 0.770393 O\n0.865428 0.678583 0.459277 O\n0.674915 0.304275 0.058267 O\n0.950356 0.917508 0.155936 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.277653429408735,
"density_atomic": 0.11043902330437146,
"volume": 181.09540814101305,
"volume_molar": 5.4529101940741525,
"formula_full": "Li5 Ti2 Ni3 O10",
"formula_reduced": "Li5Ti2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -138.50970284,
"energy_per_atom": -6.925485141999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.01670284,
"band_gap": 0.5196000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.164000Z",
"spacegroup": 2
},
{
"id": "mp-19468",
"created_at": "2022-09-04T14:39:22.904902Z",
"structure_string": "Y4 Co4 B20 O40\n1.0\n7.663409 0.000000 0.000000\n0.000000 8.640724 0.000000\n0.000000 8.050006 9.426879\nY Co B O\n4 4 20 40\ndirect\n0.315234 0.942432 0.742220 Y\n0.815234 0.057568 0.757780 Y\n0.684766 0.057568 0.257780 Y\n0.184766 0.942432 0.242220 Y\n0.096935 0.471867 0.629573 Co\n0.596935 0.528133 0.870427 Co\n0.903065 0.528133 0.370427 Co\n0.403065 0.471867 0.129573 Co\n0.187169 0.522466 0.910909 B\n0.687169 0.477534 0.589091 B\n0.812831 0.477534 0.089091 B\n0.312831 0.522466 0.410909 B\n0.898067 0.848568 0.490766 B\n0.398067 0.151432 0.009234 B\n0.101933 0.151432 0.509234 B\n0.601933 0.848568 0.990766 B\n0.967900 0.278969 0.942935 B\n0.467900 0.721031 0.557065 B\n0.032100 0.721031 0.057065 B\n0.532100 0.278969 0.442935 B\n0.175259 0.085210 0.897538 B\n0.675259 0.914790 0.602462 B\n0.824741 0.914790 0.102462 B\n0.324741 0.085210 0.397538 B\n0.926715 0.662106 0.752982 B\n0.426715 0.337894 0.747018 B\n0.073285 0.337894 0.247018 B\n0.573285 0.662106 0.252982 B\n0.054960 0.113354 0.629613 O\n0.554960 0.886646 0.870387 O\n0.945040 0.886646 0.370387 O\n0.445040 0.113354 0.129613 O\n0.847034 0.422359 0.571016 O\n0.347034 0.577641 0.928984 O\n0.152966 0.577641 0.428984 O\n0.652966 0.422359 0.071016 O\n0.123956 0.328441 0.990231 O\n0.623956 0.671559 0.509769 O\n0.876044 0.671559 0.009769 O\n0.376044 0.328441 0.490231 O\n0.268500 0.025787 0.022868 O\n0.768500 0.974213 0.477132 O\n0.731500 0.974213 0.977132 O\n0.231500 0.025787 0.522868 O\n0.110174 0.903581 0.921442 O\n0.610174 0.096419 0.578558 O\n0.889826 0.096419 0.078558 O\n0.389826 0.903581 0.421442 O\n0.029740 0.232825 0.851219 O\n0.529740 0.767175 0.648781 O\n0.970260 0.767175 0.148781 O\n0.470260 0.232825 0.351219 O\n0.851962 0.456918 0.859351 O\n0.351962 0.543082 0.640649 O\n0.148038 0.543082 0.140649 O\n0.648038 0.456918 0.359351 O\n0.092102 0.686973 0.800246 O\n0.592102 0.313027 0.699754 O\n0.907898 0.313027 0.199754 O\n0.407898 0.686973 0.300246 O\n0.968019 0.693961 0.621434 O\n0.468019 0.306039 0.878566 O\n0.031981 0.306039 0.378566 O\n0.531981 0.693961 0.121434 O\n0.795407 0.809501 0.726228 O\n0.295407 0.190499 0.773772 O\n0.204593 0.190499 0.273772 O\n0.704593 0.809501 0.226228 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Y",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O-Y",
"density": 3.85073165054624,
"density_atomic": 0.10893535226399573,
"volume": 624.2234369904793,
"volume_molar": 5.52817853418773,
"formula_full": "Y4 Co4 B20 O40",
"formula_reduced": "YCo(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -580.9694946100001,
"energy_per_atom": -8.543669038382355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.93749461,
"band_gap": 3.3508,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.442000Z",
"spacegroup": 14
},
{
"id": "mp-761093",
"created_at": "2022-09-04T14:39:22.911039Z",
"structure_string": "Na12 Fe20 O32\n1.0\n8.725009 0.035073 -0.032850\n0.034849 8.852954 -0.040375\n-0.033401 -0.040648 8.885985\nNa Fe O\n12 20 32\ndirect\n0.125995 0.122508 0.130353 Na\n0.125896 0.626318 0.625626 Na\n0.123915 0.371922 0.372758 Na\n0.125353 0.879018 0.373353 Na\n0.130612 0.876937 0.875929 Na\n0.370128 0.127115 0.374564 Na\n0.374135 0.122035 0.874525 Na\n0.375591 0.627669 0.871889 Na\n0.616043 0.125186 0.624874 Na\n0.626379 0.624013 0.122926 Na\n0.621197 0.625227 0.626419 Na\n0.876513 0.370880 0.126997 Na\n0.122657 0.123548 0.620238 Fe\n0.128038 0.627788 0.126621 Fe\n0.132581 0.372721 0.875381 Fe\n0.380634 0.367711 0.123683 Fe\n0.374488 0.374948 0.621452 Fe\n0.364446 0.624262 0.377585 Fe\n0.375327 0.878435 0.125978 Fe\n0.369364 0.878355 0.626033 Fe\n0.624827 0.126441 0.127381 Fe\n0.624169 0.380686 0.377021 Fe\n0.621370 0.375220 0.871648 Fe\n0.624984 0.869300 0.378521 Fe\n0.624279 0.873139 0.874326 Fe\n0.872179 0.126211 0.375646 Fe\n0.871637 0.368812 0.622167 Fe\n0.875263 0.623727 0.376697 Fe\n0.875184 0.124982 0.879033 Fe\n0.873663 0.621901 0.860707 Fe\n0.878760 0.877737 0.126736 Fe\n0.875673 0.877976 0.624347 Fe\n0.149923 0.386077 0.103377 O\n0.143136 0.855270 0.121284 O\n0.135210 0.362424 0.645990 O\n0.122330 0.892538 0.627586 O\n0.098050 0.129189 0.397911 O\n0.105060 0.149808 0.864050 O\n0.119803 0.622083 0.356463 O\n0.099880 0.602585 0.892183 O\n0.351131 0.106970 0.622263 O\n0.399619 0.138981 0.126053 O\n0.391745 0.395460 0.366786 O\n0.381527 0.377903 0.883960 O\n0.362370 0.616465 0.145302 O\n0.370012 0.640228 0.597105 O\n0.396832 0.855931 0.384110 O\n0.399858 0.872130 0.850142 O\n0.638114 0.121857 0.351595 O\n0.611615 0.357263 0.116861 O\n0.610953 0.371574 0.642158 O\n0.639442 0.630842 0.370647 O\n0.641810 0.141375 0.900756 O\n0.651525 0.605269 0.878934 O\n0.615301 0.895098 0.134908 O\n0.629777 0.879434 0.607757 O\n0.882425 0.109352 0.630431 O\n0.854005 0.105221 0.125841 O\n0.857072 0.396049 0.394331 O\n0.893549 0.642603 0.138434 O\n0.878137 0.643823 0.623466 O\n0.870571 0.387131 0.857340 O\n0.857854 0.858603 0.389946 O\n0.860088 0.857736 0.860611 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.608411627513478,
"density_atomic": 0.09324860141965961,
"volume": 686.3373715598364,
"volume_molar": 6.4581566568464925,
"formula_full": "Na12 Fe20 O32",
"formula_reduced": "Na3Fe5O8",
"formula_anonymous": "A3B5C8",
"energy": -448.66123529,
"energy_per_atom": -7.01033180140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.55723529,
"band_gap": 1.1562999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0001224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.390000Z",
"spacegroup": 1
},
{
"id": "mp-1221054",
"created_at": "2022-09-04T14:39:22.913314Z",
"structure_string": "Na4 Fe4 Ru4 O16\n1.0\n2.986176 0.000000 0.000000\n0.000000 9.453337 0.000000\n0.000000 0.000000 10.974840\nNa Fe Ru O\n4 4 4 16\ndirect\n0.250000 0.239077 0.650634 Na\n0.250000 0.739077 0.849366 Na\n0.750000 0.760923 0.349366 Na\n0.750000 0.260923 0.150634 Na\n0.250000 0.080576 0.402357 Fe\n0.250000 0.580576 0.097643 Fe\n0.750000 0.919424 0.597643 Fe\n0.750000 0.419424 0.902357 Fe\n0.250000 0.059145 0.878808 Ru\n0.250000 0.559145 0.621192 Ru\n0.750000 0.940855 0.121192 Ru\n0.750000 0.440855 0.378808 Ru\n0.250000 0.967489 0.716386 O\n0.250000 0.467489 0.783614 O\n0.750000 0.032511 0.283614 O\n0.750000 0.532511 0.216386 O\n0.250000 0.882652 0.478982 O\n0.250000 0.382652 0.021018 O\n0.750000 0.117348 0.521018 O\n0.750000 0.617348 0.978982 O\n0.250000 0.303769 0.345678 O\n0.250000 0.803769 0.154322 O\n0.750000 0.696231 0.654322 O\n0.750000 0.196231 0.845678 O\n0.250000 0.077408 0.061341 O\n0.250000 0.577408 0.438659 O\n0.750000 0.922592 0.938659 O\n0.750000 0.422592 0.561341 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Na-O-Ru",
"density": 5.229093043354384,
"density_atomic": 0.09037728547140043,
"volume": 309.8123588682081,
"volume_molar": 6.663334408185655,
"formula_full": "Na4 Fe4 Ru4 O16",
"formula_reduced": "NaFeRuO4",
"formula_anonymous": "ABCD4",
"energy": -200.03856781,
"energy_per_atom": -7.144234564642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.02256781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.2484715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.723000Z",
"spacegroup": 62
},
{
"id": "mp-770879",
"created_at": "2022-09-04T14:39:22.913625Z",
"structure_string": "Fe5 Co1 P6 O24\n1.0\n7.174587 -4.300932 0.000000\n7.174587 4.300932 0.000000\n4.596318 0.000000 6.989032\nFe Co P O\n5 1 6 24\ndirect\n0.001531 0.001531 0.001531 Fe\n0.353233 0.353233 0.353233 Fe\n0.499055 0.499055 0.499055 Fe\n0.145262 0.145262 0.145262 Fe\n0.645918 0.645918 0.645918 Fe\n0.859993 0.859993 0.859993 Co\n0.461758 0.749862 0.043727 P\n0.749862 0.043727 0.461758 P\n0.043727 0.461758 0.749862 P\n0.950069 0.548850 0.245593 P\n0.245593 0.950069 0.548850 P\n0.548850 0.245593 0.950069 P\n0.673696 0.892719 0.498310 O\n0.892719 0.498310 0.673696 O\n0.498310 0.673696 0.892719 O\n0.255914 0.905744 0.056577 O\n0.619149 0.816539 0.007498 O\n0.440157 0.595552 0.249411 O\n0.905744 0.056577 0.255914 O\n0.595552 0.249411 0.440157 O\n0.992807 0.392136 0.174717 O\n0.249411 0.440157 0.595552 O\n0.937332 0.752520 0.086824 O\n0.174717 0.992807 0.392136 O\n0.816539 0.007498 0.619149 O\n0.056577 0.255914 0.905744 O\n0.747699 0.565221 0.401136 O\n0.007498 0.619149 0.816539 O\n0.401136 0.747699 0.565221 O\n0.086824 0.937332 0.752520 O\n0.565221 0.401136 0.747699 O\n0.392136 0.174717 0.992807 O\n0.752520 0.086824 0.937332 O\n0.511826 0.314064 0.107597 O\n0.107597 0.511826 0.314064 O\n0.314064 0.107597 0.511826 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P",
"density": 3.495601509703365,
"density_atomic": 0.08346338488854978,
"volume": 431.3268632475363,
"volume_molar": 7.2153085667942625,
"formula_full": "Fe5 Co1 P6 O24",
"formula_reduced": "Fe5Co(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -281.03022868,
"energy_per_atom": -7.806395241111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.62422868,
"band_gap": 1.1190999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.999969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.074000Z",
"spacegroup": 146
},
{
"id": "mp-1648875",
"created_at": "2022-09-04T14:39:22.920613Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.972411 -0.051449 -1.083304\n-1.869309 14.935237 -0.837782\n-0.176526 -0.104215 5.988190\nLi Mn O\n14 10 24\ndirect\n0.562709 0.078824 0.150582 Li\n0.103762 0.587867 0.182660 Li\n0.580472 0.080966 0.668359 Li\n0.086235 0.585764 0.664980 Li\n0.333375 0.333342 0.166659 Li\n0.833321 0.833360 0.166526 Li\n0.764153 0.253467 0.514408 Li\n0.248628 0.755465 0.496145 Li\n0.902358 0.413215 0.818859 Li\n0.418243 0.911173 0.837110 Li\n0.740508 0.252832 0.003775 Li\n0.238027 0.753862 0.005626 Li\n0.926060 0.413878 0.329325 Li\n0.428693 0.912761 0.327499 Li\n0.833658 0.833271 0.666781 Mn\n0.494583 0.498187 0.992819 Mn\n0.990162 0.998454 0.998949 Mn\n0.171873 0.168565 0.340527 Mn\n0.676262 0.668236 0.334349 Mn\n0.333446 0.333372 0.666753 Mn\n0.496067 0.497927 0.487228 Mn\n0.994620 0.996822 0.491329 Mn\n0.170575 0.168627 0.845993 Mn\n0.671673 0.669749 0.841749 Mn\n0.272622 0.050437 0.845077 O\n0.749345 0.540114 0.802943 O\n0.917178 0.126441 0.530017 O\n0.393095 0.616087 0.487605 O\n0.278867 0.047247 0.349814 O\n0.775666 0.541865 0.345003 O\n0.890706 0.124778 0.987520 O\n0.386523 0.619412 0.982964 O\n0.421609 0.202763 0.148325 O\n0.948467 0.702906 0.179403 O\n0.245669 0.463574 0.184816 O\n0.717506 0.964106 0.154180 O\n0.450522 0.215942 0.689957 O\n0.950849 0.715345 0.689204 O\n0.216715 0.450685 0.643230 O\n0.716890 0.951557 0.645147 O\n0.604623 0.378341 0.508157 O\n0.107473 0.878134 0.510351 O\n0.062624 0.288176 0.825877 O\n0.559295 0.788289 0.823300 O\n0.594787 0.377359 0.966755 O\n0.091463 0.877967 0.967428 O\n0.072670 0.289620 0.367038 O\n0.575375 0.788866 0.366898 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8837103025995376,
"density_atomic": 0.10893666925678008,
"volume": 440.62298147611614,
"volume_molar": 5.528111701125091,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.87154741,
"energy_per_atom": -7.080657237708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.70354741,
"band_gap": 0.7679,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0043506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.770000Z",
"spacegroup": 2
},
{
"id": "mp-1041800",
"created_at": "2022-09-04T14:39:22.923883Z",
"structure_string": "Zn4 W8 O16\n1.0\n3.202798 0.000000 0.000000\n0.000000 10.347326 0.000000\n0.000000 0.000000 10.482198\nZn W O\n4 8 16\ndirect\n0.034128 0.354968 0.750000 Zn\n0.034128 0.145032 0.250000 Zn\n0.965872 0.854968 0.750000 Zn\n0.965872 0.645032 0.250000 Zn\n0.698476 0.118579 0.926301 W\n0.698476 0.381421 0.426301 W\n0.301524 0.881421 0.426301 W\n0.698476 0.381421 0.073699 W\n0.301524 0.881421 0.073699 W\n0.698476 0.118579 0.573699 W\n0.301524 0.618579 0.573699 W\n0.301524 0.618579 0.926301 W\n0.197635 0.981969 0.611003 O\n0.802365 0.018031 0.388997 O\n0.193028 0.250000 0.500000 O\n0.802365 0.481969 0.611003 O\n0.802365 0.481969 0.888997 O\n0.562596 0.272531 0.250000 O\n0.197635 0.518031 0.388997 O\n0.437404 0.772531 0.250000 O\n0.193028 0.250000 0.000000 O\n0.806972 0.750000 0.500000 O\n0.197635 0.981969 0.888997 O\n0.437404 0.727469 0.750000 O\n0.562596 0.227469 0.750000 O\n0.806972 0.750000 0.000000 O\n0.197635 0.518031 0.111003 O\n0.802365 0.018031 0.111003 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 9.504540052824172,
"density_atomic": 0.08060240339180656,
"volume": 347.384182378441,
"volume_molar": 7.471415871716013,
"formula_full": "Zn4 W8 O16",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -227.92353290000003,
"energy_per_atom": -8.140126175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.4275329,
"band_gap": 1.2928999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0004214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.127000Z",
"spacegroup": 57
}
]
}