HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12158",
"results": [
{
"id": "mp-560562",
"created_at": "2022-09-04T14:48:23.560283Z",
"structure_string": "Rb2 Cr1 F6\n1.0\n0.000000 4.365254 4.365254\n4.365254 0.000000 4.365254\n4.365254 4.365254 0.000000\nRb Cr F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cr\n0.785856 0.785856 0.214144 F\n0.785856 0.214144 0.785856 F\n0.214144 0.785856 0.214144 F\n0.214144 0.214144 0.785856 F\n0.214144 0.785856 0.785856 F\n0.785856 0.214144 0.214144 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"F"
],
"chemical_system": "Cr-F-Rb",
"density": 3.3629473538413337,
"density_atomic": 0.054098342220894685,
"volume": 166.3636930546068,
"volume_molar": 11.131839743647518,
"formula_full": "Rb2 Cr1 F6",
"formula_reduced": "Rb2CrF6",
"formula_anonymous": "AB2C6",
"energy": -49.16038239,
"energy_per_atom": -5.46226471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.38938239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.696000Z",
"spacegroup": 225
},
{
"id": "mp-1234088",
"created_at": "2022-09-04T14:48:23.562639Z",
"structure_string": "K8 Mg1 Mn4 O16\n1.0\n5.806550 -0.015718 -0.325188\n-0.025957 8.806849 -0.247371\n-4.812136 -0.292722 10.706848\nK Mg Mn O\n8 1 4 16\ndirect\n0.152181 0.709224 0.867127 K\n0.452514 0.505489 0.698379 K\n0.229104 0.831221 0.420504 K\n0.516012 0.989470 0.774536 K\n0.397572 0.055339 0.182657 K\n0.800774 0.174157 0.598198 K\n0.526286 0.443871 0.342919 K\n0.772127 0.306089 0.078627 K\n0.609029 0.734220 0.211141 Mg\n0.145799 0.270753 0.926304 Mn\n0.137701 0.252043 0.434348 Mn\n0.847559 0.738574 0.560327 Mn\n0.892995 0.739306 0.078754 Mn\n0.263030 0.099467 0.921096 O\n0.258716 0.399473 0.865546 O\n0.261456 0.206879 0.587248 O\n0.174860 0.768646 0.632153 O\n0.171194 0.437746 0.429557 O\n0.302030 0.159535 0.369215 O\n0.823133 0.258576 0.847360 O\n0.726355 0.731787 0.918303 O\n0.244633 0.321382 0.082115 O\n0.227366 0.751731 0.131111 O\n0.716842 0.876583 0.618044 O\n0.778936 0.563555 0.593576 O\n0.822897 0.205094 0.353677 O\n0.712758 0.748734 0.391305 O\n0.791680 0.594025 0.143250 O\n0.786131 0.885363 0.148180 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mn",
"O"
],
"chemical_system": "K-Mg-Mn-O",
"density": 2.5309584022098592,
"density_atomic": 0.05437910519824865,
"volume": 533.2930708270276,
"volume_molar": 11.074365306389687,
"formula_full": "K8 Mg1 Mn4 O16",
"formula_reduced": "K8MgMn4O16",
"formula_anonymous": "AB4C8D16",
"energy": -178.10905093000002,
"energy_per_atom": -6.141691411379311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.44505093,
"band_gap": 0.2833,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.681000Z",
"spacegroup": 1
},
{
"id": "mp-562127",
"created_at": "2022-09-04T14:39:05.227241Z",
"structure_string": "Sr4 Co8 As8 H16 O40\n1.0\n13.109288 0.000000 0.000000\n0.000000 7.590701 0.000000\n0.000000 3.834848 8.399987\nSr Co As H O\n4 8 8 16 40\ndirect\n0.129859 0.994783 0.256302 Sr\n0.870141 0.005217 0.743698 Sr\n0.370141 0.994783 0.756302 Sr\n0.629859 0.005217 0.243698 Sr\n0.251104 0.507498 0.996252 Co\n0.748896 0.492502 0.003748 Co\n0.500000 0.500000 0.000000 Co\n0.248896 0.507498 0.496252 Co\n0.751104 0.492502 0.503748 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.132662 0.218803 0.830328 As\n0.632662 0.781197 0.669672 As\n0.881524 0.221220 0.318425 As\n0.367338 0.218803 0.330328 As\n0.118476 0.778780 0.681575 As\n0.867338 0.781197 0.169672 As\n0.618476 0.221220 0.818425 As\n0.381524 0.778780 0.181575 As\n0.415086 0.107208 0.102816 H\n0.874894 0.442180 0.790593 H\n0.915086 0.892792 0.397184 H\n0.872554 0.678424 0.606703 H\n0.872266 0.241897 0.961794 H\n0.584914 0.892792 0.897184 H\n0.127734 0.758103 0.038206 H\n0.125106 0.557820 0.209407 H\n0.372554 0.321576 0.893297 H\n0.627734 0.241897 0.461794 H\n0.627446 0.678424 0.106703 H\n0.372266 0.758103 0.538206 H\n0.084914 0.107208 0.602816 H\n0.374894 0.557820 0.709407 H\n0.625106 0.442180 0.290593 H\n0.127446 0.321576 0.393297 H\n0.861537 0.003642 0.014378 O\n0.138463 0.996358 0.985622 O\n0.272428 0.756774 0.288090 O\n0.376568 0.452398 0.888010 O\n0.623432 0.547602 0.111990 O\n0.258218 0.267188 0.213857 O\n0.887989 0.970995 0.455185 O\n0.638463 0.003642 0.514378 O\n0.968376 0.770047 0.296350 O\n0.992772 0.256443 0.212357 O\n0.122799 0.677142 0.546350 O\n0.376870 0.386461 0.413284 O\n0.377201 0.677142 0.046350 O\n0.622799 0.322858 0.953650 O\n0.124809 0.612265 0.085032 O\n0.241782 0.267188 0.713857 O\n0.492772 0.743557 0.287643 O\n0.876568 0.547602 0.611990 O\n0.624809 0.387735 0.414968 O\n0.875191 0.387735 0.914968 O\n0.112011 0.029005 0.544815 O\n0.123130 0.386461 0.913284 O\n0.758218 0.732812 0.286143 O\n0.612011 0.970995 0.955185 O\n0.877201 0.322858 0.453650 O\n0.387989 0.029005 0.044815 O\n0.375191 0.612265 0.585032 O\n0.007228 0.743557 0.787643 O\n0.772428 0.243226 0.211910 O\n0.876870 0.613539 0.086716 O\n0.727572 0.243226 0.711910 O\n0.227572 0.756774 0.788090 O\n0.361537 0.996358 0.485622 O\n0.741782 0.732812 0.786143 O\n0.623130 0.613539 0.586716 O\n0.031624 0.229953 0.703650 O\n0.507228 0.256443 0.712357 O\n0.123432 0.452398 0.388010 O\n0.531624 0.770047 0.796350 O\n0.468376 0.229953 0.203650 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Sr",
"Co",
"As",
"H",
"O"
],
"chemical_system": "As-Co-H-O-Sr",
"density": 4.1269964488198845,
"density_atomic": 0.09092304859257598,
"volume": 835.8716648465472,
"volume_molar": 6.623337925001909,
"formula_full": "Sr4 Co8 As8 H16 O40",
"formula_reduced": "SrCo2As2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -486.29850911,
"energy_per_atom": -6.398664593552631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.71450911,
"band_gap": 2.5462,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.617000Z",
"spacegroup": 14
},
{
"id": "mp-1196785",
"created_at": "2022-09-04T14:48:23.574437Z",
"structure_string": "Ca36 Co18 Si36 O30\n1.0\n21.386416 0.000000 0.000000\n0.000000 21.386416 0.000000\n0.000000 0.000000 4.775302\nCa Co Si O\n36 18 36 30\ndirect\n0.880483 0.609342 0.489820 Ca\n0.119517 0.390658 0.489820 Ca\n0.390658 0.880483 0.510180 Ca\n0.609342 0.119517 0.510180 Ca\n0.890216 0.948803 0.502410 Ca\n0.109784 0.051197 0.502410 Ca\n0.051197 0.890216 0.497590 Ca\n0.948803 0.109784 0.497590 Ca\n0.559682 0.946056 0.500281 Ca\n0.440318 0.053944 0.500281 Ca\n0.053944 0.559682 0.499719 Ca\n0.946056 0.440318 0.499719 Ca\n0.217806 0.940169 0.493174 Ca\n0.782194 0.059831 0.493174 Ca\n0.059831 0.217806 0.506826 Ca\n0.940169 0.782194 0.506826 Ca\n0.564598 0.610531 0.494340 Ca\n0.435402 0.389469 0.494340 Ca\n0.389469 0.564598 0.505660 Ca\n0.610531 0.435402 0.505660 Ca\n0.220557 0.612896 0.498631 Ca\n0.779443 0.387104 0.498631 Ca\n0.387104 0.220557 0.501369 Ca\n0.612896 0.779443 0.501369 Ca\n0.886162 0.269921 0.489584 Ca\n0.113838 0.730079 0.489584 Ca\n0.730079 0.886162 0.510416 Ca\n0.269921 0.113838 0.510416 Ca\n0.550565 0.283247 0.515054 Ca\n0.449435 0.716753 0.515054 Ca\n0.716753 0.550565 0.484946 Ca\n0.283247 0.449435 0.484946 Ca\n0.226760 0.284460 0.513961 Ca\n0.773240 0.715540 0.513961 Ca\n0.715540 0.226760 0.486039 Ca\n0.284460 0.773240 0.486039 Ca\n0.000000 0.000000 0.000000 Co\n0.684815 0.987081 0.988698 Co\n0.315185 0.012919 0.988698 Co\n0.012919 0.684815 0.011302 Co\n0.987081 0.315185 0.011302 Co\n0.671537 0.671025 0.991761 Co\n0.328463 0.328975 0.991761 Co\n0.328975 0.671537 0.008239 Co\n0.671025 0.328463 0.008239 Co\n0.833493 0.834442 0.986230 Co\n0.166507 0.165558 0.986230 Co\n0.165558 0.833493 0.013770 Co\n0.834442 0.166507 0.013770 Co\n0.510393 0.807529 0.009070 Co\n0.489607 0.192471 0.009070 Co\n0.192471 0.510393 0.990930 Co\n0.807529 0.489607 0.990930 Co\n0.500000 0.500000 0.000000 Co\n0.946700 0.548924 0.044700 Si\n0.053300 0.451076 0.044700 Si\n0.451076 0.946700 0.955300 Si\n0.548924 0.053300 0.955300 Si\n0.945044 0.888541 0.997217 Si\n0.054956 0.111459 0.997217 Si\n0.111459 0.945044 0.002783 Si\n0.888541 0.054956 0.002783 Si\n0.054730 0.785909 0.972980 Si\n0.945270 0.214091 0.972980 Si\n0.214091 0.054730 0.027020 Si\n0.785909 0.945270 0.027020 Si\n0.624903 0.881316 0.010060 Si\n0.375097 0.118684 0.010060 Si\n0.118684 0.624903 0.989940 Si\n0.881316 0.375097 0.989940 Si\n0.271769 0.219710 0.983239 Si\n0.728231 0.780290 0.983239 Si\n0.780290 0.271769 0.016761 Si\n0.219710 0.728231 0.016761 Si\n0.268782 0.873720 0.974405 Si\n0.731218 0.126280 0.974405 Si\n0.126280 0.268782 0.025595 Si\n0.873720 0.731218 0.025595 Si\n0.383187 0.769372 0.010548 Si\n0.616813 0.230628 0.010548 Si\n0.230628 0.383187 0.989452 Si\n0.769372 0.616813 0.989452 Si\n0.605349 0.540841 0.977584 Si\n0.394651 0.459159 0.977584 Si\n0.459159 0.605349 0.022416 Si\n0.540841 0.394651 0.022416 Si\n0.711756 0.436713 0.991129 Si\n0.288244 0.563287 0.991129 Si\n0.563287 0.711756 0.008871 Si\n0.436713 0.288244 0.008871 Si\n0.000000 0.500000 0.170939 O\n0.500000 0.000000 0.829061 O\n0.950308 0.545854 0.709358 O\n0.049692 0.454146 0.709358 O\n0.454146 0.950308 0.290642 O\n0.545854 0.049692 0.290642 O\n0.966964 0.614196 0.196778 O\n0.033036 0.385804 0.196778 O\n0.385804 0.966964 0.803222 O\n0.614196 0.033036 0.803222 O\n0.883766 0.523596 0.197238 O\n0.116234 0.476404 0.197238 O\n0.476404 0.883766 0.802762 O\n0.523596 0.116234 0.802762 O\n0.999345 0.835194 0.150136 O\n0.000655 0.164806 0.150136 O\n0.164806 0.999345 0.849864 O\n0.835194 0.000655 0.849864 O\n0.677837 0.828504 0.181622 O\n0.322163 0.171496 0.181622 O\n0.171496 0.677837 0.818378 O\n0.828504 0.322163 0.818378 O\n0.335088 0.836369 0.132130 O\n0.664912 0.163631 0.132130 O\n0.163631 0.335088 0.867870 O\n0.836369 0.664912 0.867870 O\n0.658940 0.491455 0.153626 O\n0.341060 0.508545 0.153626 O\n0.508545 0.658940 0.846374 O\n0.491455 0.341060 0.846374 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.0370549817015027,
"density_atomic": 0.05494198967958995,
"volume": 2184.1218474215184,
"volume_molar": 10.960907668469687,
"formula_full": "Ca36 Co18 Si36 O30",
"formula_reduced": "Ca6Co3Si6O5",
"formula_anonymous": "A3B5C6D6",
"energy": -677.56618653,
"energy_per_atom": -5.64638488775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.02818653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0534276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.867000Z",
"spacegroup": 81
},
{
"id": "mp-1183410",
"created_at": "2022-09-04T14:39:05.229479Z",
"structure_string": "Ba10 V10 O28\n1.0\n5.894103 0.000968 -0.000893\n2.946053 5.118190 12.156957\n-0.001680 -10.179732 -0.023419\nBa V O\n10 10 28\ndirect\n0.957119 0.000849 0.000307 Ba\n0.458008 0.999175 0.499712 Ba\n0.110598 0.767183 0.550918 Ba\n0.610976 0.767657 0.051258 Ba\n0.878778 0.232320 0.448695 Ba\n0.378056 0.232836 0.949104 Ba\n0.283161 0.424600 0.379240 Ba\n0.784299 0.424282 0.878667 Ba\n0.708616 0.575756 0.621475 Ba\n0.207366 0.575411 0.120832 Ba\n0.739450 0.500025 0.250085 V\n0.241786 0.500042 0.750134 V\n0.136686 0.714726 0.857340 V\n0.638749 0.711425 0.356897 V\n0.850675 0.288588 0.143043 V\n0.352516 0.285289 0.642631 V\n0.432166 0.129076 0.230987 V\n0.931412 0.128121 0.730866 V\n0.559159 0.871877 0.769065 V\n0.060902 0.870927 0.268939 V\n0.922047 0.601499 0.375204 O\n0.418303 0.603011 0.875222 O\n0.522517 0.396559 0.624543 O\n0.024086 0.398438 0.125048 O\n0.196393 0.606475 0.652624 O\n0.698620 0.602004 0.149566 O\n0.800830 0.398028 0.350541 O\n0.302604 0.393596 0.847446 O\n0.467314 0.596451 0.376474 O\n0.971928 0.598661 0.878378 O\n0.071474 0.401699 0.621995 O\n0.564310 0.403566 0.123326 O\n0.154680 0.179975 0.172319 O\n0.654615 0.177457 0.670622 O\n0.331834 0.822487 0.829261 O\n0.834580 0.819899 0.327495 O\n0.400675 0.192543 0.430427 O\n0.898286 0.194814 0.930643 O\n0.593181 0.805181 0.569295 O\n0.093562 0.807407 0.069446 O\n0.641543 0.199031 0.182322 O\n0.140673 0.196623 0.679557 O\n0.836893 0.803381 0.820432 O\n0.340288 0.801042 0.317673 O\n0.080102 0.989498 0.668164 O\n0.579114 0.990253 0.166547 O\n0.068946 0.009748 0.333430 O\n0.569334 0.010506 0.831798 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.310745127113748,
"density_atomic": 0.06586688855739908,
"volume": 728.7424842934679,
"volume_molar": 9.142895454598651,
"formula_full": "Ba10 V10 O28",
"formula_reduced": "Ba5V5O14",
"formula_anonymous": "A5B5C14",
"energy": -385.83242212,
"energy_per_atom": -8.038175460833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.59642212,
"band_gap": 1.3248999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9791499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.060000Z",
"spacegroup": 5
},
{
"id": "mp-1174059",
"created_at": "2022-09-04T14:48:30.306048Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.858623 0.000000 0.426900\n-0.056932 5.080048 0.381229\n0.004686 -0.086785 9.753096\nLi Mn Co O\n5 1 2 8\ndirect\n0.623175 0.874042 0.753651 Li\n0.376825 0.125958 0.246349 Li\n0.120499 0.382909 0.759001 Li\n0.879501 0.617091 0.240999 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750180 0.250469 0.499641 Co\n0.249820 0.749531 0.500359 Co\n0.444696 0.833330 0.110608 O\n0.193439 0.068297 0.613122 O\n0.941678 0.287255 0.116644 O\n0.692381 0.564318 0.615239 O\n0.806561 0.931703 0.386878 O\n0.555304 0.166670 0.889392 O\n0.307619 0.435682 0.384761 O\n0.058322 0.712745 0.883356 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9311099732374837,
"density_atomic": 0.11289833947030668,
"volume": 141.72041922909017,
"volume_molar": 5.334126957273699,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.99161222,
"energy_per_atom": -6.37447576375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.55161222,
"band_gap": 0.1180000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.291000Z",
"spacegroup": 12
},
{
"id": "mp-1097437",
"created_at": "2022-09-04T14:39:05.233520Z",
"structure_string": "Ti2 Co1 Mo1\n1.0\n-4.204258 5.495530 8.030642\n4.204258 -5.495530 8.030642\n4.204258 5.495530 -8.030642\nTi Co Mo\n2 1 1\ndirect\n0.000000 0.243579 0.243579 Ti\n0.000000 0.756421 0.756421 Ti\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Mo"
],
"chemical_system": "Co-Mo-Ti",
"density": 0.5607037150506322,
"density_atomic": 0.005389528736965004,
"volume": 742.1799187311715,
"volume_molar": 111.73779849611189,
"formula_full": "Ti2 Co1 Mo1",
"formula_reduced": "Ti2CoMo",
"formula_anonymous": "ABC2",
"energy": -20.10929723,
"energy_per_atom": -5.0273243075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.10929723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9986705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.934000Z",
"spacegroup": 71
},
{
"id": "mp-1175489",
"created_at": "2022-09-04T14:48:23.485050Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.051490 0.000000 0.000000\n-1.630580 4.830967 0.000000\n-0.336646 -0.305994 11.690769\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.503526 0.497359 0.121992 Li\n0.003953 0.503240 0.247583 Li\n0.498586 0.498851 0.375685 Li\n0.000000 0.500000 0.500000 Li\n0.501414 0.501149 0.624315 Li\n0.996047 0.496760 0.752417 Li\n0.496474 0.502641 0.878008 Li\n0.500000 0.000000 0.000000 Li\n0.997826 0.992846 0.877862 Mn\n0.002174 0.007154 0.122138 Mn\n0.505589 0.008019 0.243862 Co\n0.004616 0.001232 0.375430 Co\n0.500000 0.000000 0.500000 Co\n0.995384 0.998768 0.624570 Co\n0.494411 0.991981 0.756138 Co\n0.228753 0.763367 0.874852 O\n0.781293 0.774176 0.998694 O\n0.254511 0.782517 0.134757 O\n0.765036 0.785214 0.241039 O\n0.253945 0.769660 0.381762 O\n0.759131 0.764797 0.498715 O\n0.258353 0.778234 0.631570 O\n0.749518 0.771001 0.754721 O\n0.771247 0.236633 0.125148 O\n0.250482 0.228999 0.245279 O\n0.741647 0.221766 0.368430 O\n0.240869 0.235203 0.501285 O\n0.746055 0.230340 0.618238 O\n0.234964 0.214786 0.758961 O\n0.745489 0.217483 0.865243 O\n0.218707 0.225824 0.001306 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.208154022305811,
"density_atomic": 0.11216395915145079,
"volume": 285.2966339819692,
"volume_molar": 5.369051525605055,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.89341998,
"energy_per_atom": -6.527919374375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.37541998,
"band_gap": 0.9789000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9972726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.484000Z",
"spacegroup": 2
},
{
"id": "mp-6036",
"created_at": "2022-09-04T14:48:23.516652Z",
"structure_string": "Ca1 Cu3 Ru4 O12\n1.0\n-3.749661 3.749661 3.749661\n3.749661 -3.749661 3.749661\n3.749661 3.749661 -3.749661\nCa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.693630 0.827713 0.521343 O\n0.693630 0.172287 0.865916 O\n0.306370 0.827713 0.134084 O\n0.306370 0.172287 0.478657 O\n0.827713 0.521343 0.693630 O\n0.172287 0.865916 0.693630 O\n0.827713 0.134084 0.306370 O\n0.172287 0.478657 0.306370 O\n0.521343 0.693630 0.827713 O\n0.865916 0.693630 0.172287 O\n0.134084 0.306370 0.827713 O\n0.478657 0.306370 0.172287 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ca-Cu-O-Ru",
"density": 6.511974883690851,
"density_atomic": 0.09484053324234416,
"volume": 210.88029892128918,
"volume_molar": 6.3497542180743975,
"formula_full": "Ca1 Cu3 Ru4 O12",
"formula_reduced": "CaCu3(RuO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -140.20866171,
"energy_per_atom": -7.0104330855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.96466171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5827867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.382000Z",
"spacegroup": 204
},
{
"id": "mp-773120",
"created_at": "2022-09-04T14:39:05.693853Z",
"structure_string": "Mn6 Cr2 O16\n1.0\n2.884032 -4.995290 0.000000\n2.884032 4.995290 0.000000\n0.000000 0.000000 8.899738\nMn Cr O\n6 2 16\ndirect\n0.167912 0.832088 0.210896 Mn\n0.167912 0.335823 0.210896 Mn\n0.664177 0.832088 0.210896 Mn\n0.335823 0.167912 0.710896 Mn\n0.832088 0.664177 0.710896 Mn\n0.832088 0.167912 0.710896 Mn\n0.333333 0.666667 0.490508 Cr\n0.666667 0.333333 0.990508 Cr\n0.168237 0.831763 0.600679 O\n0.041500 0.520750 0.338420 O\n0.333333 0.666667 0.100302 O\n0.000000 0.000000 0.317186 O\n0.000000 0.000000 0.817186 O\n0.168237 0.336474 0.600679 O\n0.479250 0.958500 0.338420 O\n0.479250 0.520750 0.338420 O\n0.336474 0.168237 0.100679 O\n0.663526 0.831763 0.600679 O\n0.520750 0.479250 0.838420 O\n0.520750 0.041500 0.838420 O\n0.666667 0.333333 0.600302 O\n0.831763 0.663526 0.100679 O\n0.958500 0.479250 0.838420 O\n0.831763 0.168237 0.100679 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.4656553048196885,
"density_atomic": 0.09359297311734699,
"volume": 256.4295074792503,
"volume_molar": 6.434394121072993,
"formula_full": "Mn6 Cr2 O16",
"formula_reduced": "Mn3CrO8",
"formula_anonymous": "AB3C8",
"energy": -197.19562229,
"energy_per_atom": -8.216484262083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.19762229,
"band_gap": 0.2651999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9998046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 186
},
{
"id": "mp-754934",
"created_at": "2022-09-04T14:48:29.999095Z",
"structure_string": "Co6 O5 F7\n1.0\n5.457963 0.000000 0.000000\n1.669253 5.299534 0.000000\n1.956827 1.365998 6.597955\nCo O F\n6 5 7\ndirect\n0.695256 0.672824 0.838605 Co\n0.682748 0.612958 0.314812 Co\n0.311318 0.366402 0.668827 Co\n0.312065 0.335797 0.168587 Co\n0.000311 0.995164 0.499714 Co\n0.002082 0.003348 0.002637 Co\n0.026597 0.661071 0.668001 O\n0.219983 0.245313 0.966039 O\n0.418107 0.430826 0.370199 O\n0.785328 0.762277 0.032753 O\n0.970401 0.338516 0.332063 O\n0.374160 0.942422 0.336677 F\n0.581879 0.575344 0.635236 F\n0.900646 0.881828 0.302622 F\n0.091530 0.112547 0.699809 F\n0.623408 0.056086 0.665709 F\n0.323016 0.706920 0.990420 F\n0.681164 0.300356 0.007291 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.9298822361338726,
"density_atomic": 0.0943180657738625,
"volume": 190.84360829829672,
"volume_molar": 6.384928179548039,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.50641012,
"energy_per_atom": -6.194800562222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.00941012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.626000Z",
"spacegroup": 1
},
{
"id": "mp-1097392",
"created_at": "2022-09-04T14:39:05.542122Z",
"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Tc"
],
"chemical_system": "Hf-Mn-Tc",
"density": 1.0061081565427166,
"density_atomic": 0.004752861758856319,
"volume": 841.5982208080296,
"volume_molar": 126.70557372678789,
"formula_full": "Hf2 Mn1 Tc1",
"formula_reduced": "Hf2MnTc",
"formula_anonymous": "ABC2",
"energy": -25.10938888,
"energy_per_atom": -6.27734722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.10938888,
"band_gap": 0.0381,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9990286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.635000Z",
"spacegroup": 71
}
]
}