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=76",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=74",
"results": [
{
"id": "mp-1189619",
"created_at": "2022-09-04T14:46:12.991728Z",
"structure_string": "Eu10 Al10\n1.0\n5.754543 0.000000 0.000000\n0.000000 9.397358 0.000000\n0.000000 0.000000 9.980659\nEu Al\n10 10\ndirect\n0.500000 0.817646 0.914929 Eu\n0.500000 0.182354 0.914929 Eu\n0.000000 0.682354 0.085071 Eu\n0.000000 0.317646 0.085071 Eu\n0.500000 0.698632 0.310612 Eu\n0.500000 0.301368 0.310612 Eu\n0.000000 0.801368 0.689388 Eu\n0.000000 0.198632 0.689388 Eu\n0.500000 0.000000 0.506329 Eu\n0.000000 0.500000 0.493671 Eu\n0.740531 0.000000 0.183243 Al\n0.259469 0.000000 0.183243 Al\n0.759469 0.500000 0.816757 Al\n0.240531 0.500000 0.816757 Al\n0.500000 0.644402 0.627659 Al\n0.500000 0.355598 0.627659 Al\n0.000000 0.855598 0.372341 Al\n0.000000 0.144402 0.372341 Al\n0.500000 0.500000 0.045684 Al\n0.000000 0.000000 0.954316 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Eu",
"Al"
],
"chemical_system": "Al-Eu",
"density": 5.505466741078382,
"density_atomic": 0.03705562701939309,
"volume": 539.7290940329517,
"volume_molar": 16.251622882668556,
"formula_full": "Eu10 Al10",
"formula_reduced": "EuAl",
"formula_anonymous": "AB",
"energy": -146.0132929,
"energy_per_atom": -7.300664645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.0132929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.2770215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.510000Z",
"spacegroup": 59
},
{
"id": "mp-1104610",
"created_at": "2022-09-04T14:45:12.260117Z",
"structure_string": "Eu10 Pd4\n1.0\n3.444802 8.536897 0.000000\n-3.444802 8.536897 0.000000\n0.000000 0.991957 7.768287\nEu Pd\n10 4\ndirect\n0.016989 0.799131 0.420331 Eu\n0.200869 0.983011 0.079669 Eu\n0.983011 0.200869 0.579669 Eu\n0.799131 0.016989 0.920331 Eu\n0.360461 0.202412 0.317197 Eu\n0.797588 0.639539 0.182803 Eu\n0.639539 0.797588 0.682803 Eu\n0.202412 0.360461 0.817197 Eu\n0.585177 0.414823 0.250000 Eu\n0.414823 0.585177 0.750000 Eu\n0.185823 0.596003 0.079264 Pd\n0.403997 0.814177 0.420736 Pd\n0.814177 0.403997 0.920736 Pd\n0.596003 0.185823 0.579264 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Eu",
"Pd"
],
"chemical_system": "Eu-Pd",
"density": 7.070019069563954,
"density_atomic": 0.030641390639337858,
"volume": 456.89832308154445,
"volume_molar": 19.65361439003584,
"formula_full": "Eu10 Pd4",
"formula_reduced": "Eu5Pd2",
"formula_anonymous": "A2B5",
"energy": -130.17286232,
"energy_per_atom": -9.298061594285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.17286232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.1994742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.524000Z",
"spacegroup": 15
},
{
"id": "mp-1195842",
"created_at": "2022-09-04T14:48:07.849172Z",
"structure_string": "Lu4 Fe34\n1.0\n0.000000 0.000000 -8.287435\n-4.162597 -7.211817 0.000000\n-4.162597 7.211817 0.000000\nLu Fe\n4 34\ndirect\n0.750000 0.999979 0.000021 Lu\n0.250000 0.000021 0.999979 Lu\n0.250000 0.666640 0.333360 Lu\n0.750000 0.333360 0.666640 Lu\n0.607667 0.666678 0.333322 Fe\n0.392333 0.333322 0.666678 Fe\n0.107667 0.333322 0.666678 Fe\n0.892333 0.666678 0.333322 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670691 0.031373 Fe\n0.750000 0.360837 0.329472 Fe\n0.750000 0.968467 0.639218 Fe\n0.750000 0.360782 0.031533 Fe\n0.750000 0.968627 0.329309 Fe\n0.750000 0.670528 0.639163 Fe\n0.250000 0.329309 0.968627 Fe\n0.250000 0.639163 0.670528 Fe\n0.250000 0.031533 0.360782 Fe\n0.250000 0.639218 0.968467 Fe\n0.250000 0.031373 0.670691 Fe\n0.250000 0.329472 0.360837 Fe\n0.487172 0.834394 0.669010 Fe\n0.487153 0.834549 0.165451 Fe\n0.487172 0.330990 0.165606 Fe\n0.512828 0.165606 0.330990 Fe\n0.512847 0.165451 0.834549 Fe\n0.512828 0.669010 0.834394 Fe\n0.987172 0.165606 0.330990 Fe\n0.987153 0.165451 0.834549 Fe\n0.987172 0.669010 0.834394 Fe\n0.012828 0.834394 0.669010 Fe\n0.012847 0.834549 0.165451 Fe\n0.012828 0.330990 0.165606 Fe\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Lu",
"Fe"
],
"chemical_system": "Fe-Lu",
"density": 8.672194339862063,
"density_atomic": 0.07637028317459478,
"volume": 497.57573784459953,
"volume_molar": 7.885450347529046,
"formula_full": "Lu4 Fe34",
"formula_reduced": "Lu2Fe17",
"formula_anonymous": "A2B17",
"energy": -307.13116066,
"energy_per_atom": -8.082398964736841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.13116066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.1835048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.332000Z",
"spacegroup": 194
},
{
"id": "mp-1203434",
"created_at": "2022-09-04T14:40:35.204026Z",
"structure_string": "Na16 Fe16 F56\n1.0\n3.753180 6.430974 0.000000\n-3.753180 6.430974 0.000000\n0.000000 4.348841 24.682504\nNa Fe F\n16 16 56\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.784743 0.215257 0.250000 Na\n0.215257 0.784743 0.750000 Na\n0.789605 0.704072 0.252321 Na\n0.295928 0.210395 0.247679 Na\n0.210395 0.295928 0.747679 Na\n0.704072 0.789605 0.752321 Na\n0.133591 0.119737 0.121477 Na\n0.880263 0.866409 0.378523 Na\n0.866409 0.880263 0.878523 Na\n0.119737 0.133591 0.621477 Na\n0.628731 0.614957 0.127416 Fe\n0.385043 0.371269 0.372584 Fe\n0.371269 0.385043 0.872584 Fe\n0.614957 0.628731 0.627416 Fe\n0.134885 0.613197 0.125518 Fe\n0.386803 0.865115 0.374482 Fe\n0.865115 0.386803 0.874482 Fe\n0.613197 0.134885 0.625518 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.245252 0.754748 0.250000 Fe\n0.754748 0.245252 0.750000 Fe\n0.635606 0.111005 0.125791 Fe\n0.888995 0.364394 0.374209 Fe\n0.364394 0.888995 0.874209 Fe\n0.111005 0.635606 0.625791 Fe\n0.745975 0.581153 0.047081 F\n0.418847 0.254025 0.452919 F\n0.254025 0.418847 0.952919 F\n0.581153 0.745975 0.547081 F\n0.522686 0.639083 0.209148 F\n0.360917 0.477314 0.290852 F\n0.477314 0.360917 0.790852 F\n0.639083 0.522686 0.709148 F\n0.728296 0.298767 0.141992 F\n0.701233 0.271704 0.358008 F\n0.271704 0.701233 0.858008 F\n0.298767 0.728296 0.641992 F\n0.533012 0.928498 0.110441 F\n0.071502 0.466988 0.389559 F\n0.466988 0.071502 0.889559 F\n0.928498 0.533012 0.610441 F\n0.137968 0.577763 0.044599 F\n0.422237 0.862032 0.455401 F\n0.862032 0.422237 0.955401 F\n0.577763 0.137968 0.544599 F\n0.135516 0.639556 0.207027 F\n0.360444 0.864484 0.292973 F\n0.864484 0.360444 0.792973 F\n0.639556 0.135516 0.707027 F\n0.932428 0.925355 0.108977 F\n0.074645 0.067572 0.391023 F\n0.067572 0.074645 0.891023 F\n0.925355 0.932428 0.608977 F\n0.339122 0.300263 0.141873 F\n0.699737 0.660878 0.358127 F\n0.660878 0.699737 0.858127 F\n0.300263 0.339122 0.641873 F\n0.910040 0.528599 0.156560 F\n0.471401 0.089960 0.343440 F\n0.089960 0.471401 0.843440 F\n0.528599 0.910040 0.656560 F\n0.358061 0.697357 0.093049 F\n0.302643 0.641939 0.406951 F\n0.641939 0.302643 0.906951 F\n0.697357 0.358061 0.593049 F\n0.129700 0.206887 0.032031 F\n0.793113 0.870300 0.467969 F\n0.870300 0.793113 0.967969 F\n0.206887 0.129700 0.532031 F\n0.976572 0.861961 0.291462 F\n0.138039 0.023428 0.208538 F\n0.023428 0.138039 0.708538 F\n0.861961 0.976572 0.791462 F\n0.640912 0.025416 0.204081 F\n0.974584 0.359088 0.295919 F\n0.359088 0.974584 0.795919 F\n0.025416 0.640912 0.704081 F\n0.634394 0.189715 0.046987 F\n0.810285 0.365606 0.453013 F\n0.365606 0.810285 0.953013 F\n0.189715 0.634394 0.546987 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na",
"density": 3.2406083431758796,
"density_atomic": 0.07385626027139076,
"volume": 1191.5036000555258,
"volume_molar": 8.153866358614907,
"formula_full": "Na16 Fe16 F56",
"formula_reduced": "Na2Fe2F7",
"formula_anonymous": "A2B2C7",
"energy": -507.61232182,
"energy_per_atom": -5.768321838863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.64432182,
"band_gap": 1.4233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.1207103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.534000Z",
"spacegroup": 15
},
{
"id": "mp-705430",
"created_at": "2022-09-04T14:47:04.676995Z",
"structure_string": "Mn24 O48\n1.0\n2.924109 -5.064706 0.000000\n2.924109 5.064706 0.000000\n0.000000 0.000000 28.638432\nMn O\n24 48\ndirect\n0.009428 0.504714 0.083092 Mn\n0.495286 0.504714 0.083092 Mn\n0.495286 0.990572 0.083092 Mn\n0.340942 0.170471 0.249314 Mn\n0.829529 0.170471 0.249314 Mn\n0.829529 0.659058 0.249314 Mn\n0.667008 0.833504 0.416362 Mn\n0.000000 0.000000 0.142051 Mn\n0.000000 0.000000 0.332345 Mn\n0.166496 0.833504 0.416362 Mn\n0.000196 0.500098 0.583222 Mn\n0.166496 0.332992 0.416362 Mn\n0.499902 0.500098 0.583222 Mn\n0.333333 0.666667 0.499729 Mn\n0.333484 0.166742 0.749926 Mn\n0.499902 0.999804 0.583222 Mn\n0.666667 0.333333 0.666478 Mn\n0.833258 0.166742 0.749926 Mn\n0.833258 0.666516 0.749926 Mn\n0.666185 0.833092 0.916703 Mn\n0.166908 0.833092 0.916703 Mn\n0.000000 0.000000 0.833235 Mn\n0.166908 0.333815 0.916703 Mn\n0.666667 0.333333 0.977900 Mn\n0.180289 0.360577 0.049472 O\n0.180289 0.819711 0.049472 O\n0.333333 0.666667 0.118715 O\n0.639423 0.819711 0.049472 O\n0.356178 0.178089 0.120333 O\n0.510292 0.020585 0.216327 O\n0.666667 0.333333 0.048616 O\n0.510292 0.489708 0.216327 O\n0.666667 0.333333 0.284515 O\n0.821911 0.178089 0.120333 O\n0.979415 0.489708 0.216327 O\n0.821911 0.643822 0.120333 O\n0.853828 0.707657 0.377350 O\n0.710124 0.855062 0.288322 O\n0.000000 0.000000 0.450463 O\n0.000000 0.000000 0.212579 O\n0.853828 0.146172 0.377350 O\n0.144938 0.855062 0.288322 O\n0.292343 0.146172 0.377350 O\n0.144938 0.289876 0.288322 O\n0.041365 0.520682 0.455695 O\n0.187124 0.374248 0.544242 O\n0.333333 0.666667 0.382415 O\n0.333333 0.666667 0.617292 O\n0.187124 0.812876 0.544242 O\n0.479318 0.520682 0.455695 O\n0.625752 0.812876 0.544242 O\n0.479318 0.958635 0.455695 O\n0.374606 0.187303 0.622475 O\n0.520469 0.040938 0.710937 O\n0.666667 0.333333 0.549248 O\n0.812697 0.187303 0.622475 O\n0.520469 0.479531 0.710937 O\n0.666667 0.333333 0.783990 O\n0.812697 0.625394 0.622475 O\n0.959062 0.479531 0.710937 O\n0.854012 0.708024 0.877612 O\n0.707914 0.853957 0.789175 O\n0.000000 0.000000 0.951244 O\n0.000000 0.000000 0.715949 O\n0.146043 0.853957 0.789175 O\n0.854012 0.145988 0.877612 O\n0.146043 0.292086 0.789175 O\n0.291976 0.145988 0.877612 O\n0.022544 0.511272 0.952258 O\n0.488728 0.511272 0.952258 O\n0.333333 0.666667 0.883120 O\n0.488728 0.977456 0.952258 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.084483868593693,
"density_atomic": 0.08488001881292405,
"volume": 848.2561739140083,
"volume_molar": 7.094886222012775,
"formula_full": "Mn24 O48",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -580.56835268,
"energy_per_atom": -8.063449342777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.56035268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.104808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.469000Z",
"spacegroup": 156
},
{
"id": "mp-21757",
"created_at": "2022-09-04T14:46:53.369988Z",
"structure_string": "Eu12 Al20 O48\n1.0\n-6.138773 6.138773 6.138773\n6.138773 -6.138773 6.138773\n6.138773 6.138773 -6.138773\nEu Al O\n12 20 48\ndirect\n0.875000 0.625000 0.250000 Eu\n0.625000 0.250000 0.875000 Eu\n0.875000 0.750000 0.625000 Eu\n0.750000 0.625000 0.875000 Eu\n0.250000 0.875000 0.625000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.375000 0.750000 0.125000 Eu\n0.125000 0.250000 0.375000 Eu\n0.250000 0.375000 0.125000 Eu\n0.750000 0.125000 0.375000 Eu\n0.375000 0.125000 0.250000 Eu\n0.125000 0.875000 0.250000 Al\n0.875000 0.125000 0.750000 Al\n0.250000 0.625000 0.375000 Al\n0.375000 0.250000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.125000 0.750000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.625000 0.750000 0.375000 Al\n0.875000 0.250000 0.125000 Al\n0.250000 0.125000 0.875000 Al\n0.750000 0.375000 0.625000 Al\n0.625000 0.375000 0.250000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.920190 0.115472 0.600491 O\n0.180301 0.195282 0.579810 O\n0.304718 0.485019 0.384528 O\n0.014981 0.319699 0.899509 O\n0.384528 0.579810 0.899509 O\n0.319699 0.899509 0.014981 O\n0.319699 0.920190 0.304718 O\n0.899509 0.014981 0.319699 O\n0.115472 0.014981 0.195282 O\n0.485019 0.600491 0.180301 O\n0.600491 0.180301 0.485019 O\n0.899509 0.384528 0.579810 O\n0.920190 0.304718 0.319699 O\n0.195282 0.115472 0.014981 O\n0.579810 0.899509 0.384528 O\n0.304718 0.319699 0.920190 O\n0.014981 0.195282 0.115472 O\n0.579810 0.180301 0.195282 O\n0.485019 0.384528 0.304718 O\n0.884528 0.985019 0.804718 O\n0.384528 0.304718 0.485019 O\n0.600491 0.920190 0.115472 O\n0.195282 0.579810 0.180301 O\n0.180301 0.485019 0.600491 O\n0.079810 0.884528 0.399509 O\n0.819699 0.804718 0.420190 O\n0.695282 0.514981 0.615472 O\n0.985019 0.680301 0.100491 O\n0.615472 0.420190 0.100491 O\n0.680301 0.100491 0.985019 O\n0.680301 0.079810 0.695282 O\n0.100491 0.985019 0.680301 O\n0.819699 0.514981 0.399509 O\n0.804718 0.420190 0.819699 O\n0.399509 0.079810 0.884528 O\n0.884528 0.399509 0.079810 O\n0.615472 0.695282 0.514981 O\n0.514981 0.615472 0.695282 O\n0.420190 0.819699 0.804718 O\n0.985019 0.804718 0.884528 O\n0.695282 0.680301 0.079810 O\n0.420190 0.100491 0.615472 O\n0.804718 0.884528 0.985019 O\n0.079810 0.695282 0.680301 O\n0.100491 0.615472 0.420190 O\n0.399509 0.819699 0.514981 O\n0.514981 0.399509 0.819699 O\n0.115472 0.600491 0.920190 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Eu",
"Al",
"O"
],
"chemical_system": "Al-Eu-O",
"density": 5.618896424882195,
"density_atomic": 0.08645403603326318,
"volume": 925.3471980095875,
"volume_molar": 6.96571384785666,
"formula_full": "Eu12 Al20 O48",
"formula_reduced": "Eu3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -707.32394988,
"energy_per_atom": -8.8415493735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -674.34794988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.1026187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.756000Z",
"spacegroup": 230
},
{
"id": "mp-757563",
"created_at": "2022-09-04T14:48:30.915725Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.997003 -8.655064 0.000000\n4.997003 8.655064 0.000000\n0.000000 0.000000 22.713206\nLi Co P O\n24 24 24 96\ndirect\n0.007742 0.947722 0.418730 Li\n0.062131 0.561701 0.916984 Li\n0.061252 0.515475 0.256377 Li\n0.024427 0.480806 0.587190 Li\n0.456379 0.975573 0.920524 Li\n0.454224 0.938748 0.589711 Li\n0.052278 0.060019 0.085396 Li\n0.499570 0.937869 0.250317 Li\n0.060019 0.007742 0.252063 Li\n0.438299 0.500430 0.583650 Li\n0.484525 0.545776 0.923044 Li\n0.519194 0.543621 0.253857 Li\n0.480806 0.456379 0.753857 Li\n0.515475 0.454224 0.423044 Li\n0.561701 0.499570 0.083650 Li\n0.939981 0.992258 0.752063 Li\n0.500430 0.062131 0.750317 Li\n0.947722 0.939981 0.585396 Li\n0.545776 0.061252 0.089711 Li\n0.543621 0.024427 0.420524 Li\n0.975573 0.519194 0.087190 Li\n0.938748 0.484525 0.756377 Li\n0.937869 0.438299 0.416984 Li\n0.992258 0.052278 0.918730 Li\n0.146937 0.834324 0.679483 Co\n0.189385 0.884968 0.010692 Co\n0.176723 0.789331 0.375952 Co\n0.115032 0.304417 0.677358 Co\n0.329734 0.673305 0.820013 Co\n0.326695 0.656429 0.486680 Co\n0.343571 0.670266 0.153347 Co\n0.165676 0.312613 0.346150 Co\n0.210669 0.387392 0.042618 Co\n0.612608 0.823277 0.709285 Co\n0.304417 0.189385 0.844025 Co\n0.312613 0.146937 0.512816 Co\n0.687387 0.853063 0.012816 Co\n0.695583 0.810615 0.344025 Co\n0.387392 0.176723 0.209285 Co\n0.789331 0.612608 0.542618 Co\n0.834324 0.687387 0.846150 Co\n0.656429 0.329734 0.653347 Co\n0.673305 0.343571 0.986680 Co\n0.670266 0.326695 0.320013 Co\n0.884968 0.695583 0.177358 Co\n0.823277 0.210669 0.875952 Co\n0.810615 0.115032 0.510692 Co\n0.853063 0.165676 0.179483 Co\n0.171931 0.856274 0.813047 P\n0.131956 0.778922 0.509032 P\n0.217977 0.881357 0.146335 P\n0.118643 0.336620 0.813002 P\n0.328208 0.687397 0.009593 P\n0.143726 0.315657 0.479714 P\n0.312603 0.640811 0.676260 P\n0.359189 0.671792 0.342927 P\n0.221078 0.353034 0.175699 P\n0.646966 0.868044 0.842366 P\n0.336620 0.217977 0.979669 P\n0.315657 0.171931 0.646380 P\n0.684343 0.828069 0.146380 P\n0.663380 0.782023 0.479669 P\n0.353034 0.131956 0.342366 P\n0.778922 0.646966 0.675699 P\n0.640811 0.328208 0.842927 P\n0.687397 0.359189 0.176260 P\n0.856274 0.684343 0.979714 P\n0.671792 0.312603 0.509593 P\n0.881357 0.663380 0.313002 P\n0.782023 0.118643 0.646335 P\n0.868044 0.221078 0.009032 P\n0.828069 0.143726 0.313047 P\n0.015524 0.707311 0.798514 O\n0.134372 0.973975 0.842769 O\n0.012392 0.678726 0.556975 O\n0.132996 0.933794 0.498352 O\n0.180528 0.990300 0.183037 O\n0.066208 0.728052 0.131939 O\n0.084258 0.680075 0.451584 O\n0.260565 0.923337 0.754138 O\n0.293504 0.961077 0.087111 O\n0.157364 0.640281 0.674313 O\n0.206175 0.709675 0.975629 O\n0.277045 0.823874 0.854125 O\n0.208748 0.656572 0.316658 O\n0.295199 0.812814 0.528361 O\n0.038923 0.332427 0.753777 O\n0.334759 0.852865 0.181663 O\n0.147135 0.481894 0.848330 O\n0.009700 0.190228 0.849704 O\n0.076663 0.337229 0.420805 O\n0.026025 0.160397 0.509435 O\n0.261929 0.630663 0.072644 O\n0.066206 0.199202 0.165018 O\n0.176126 0.453171 0.520792 O\n0.187186 0.482385 0.195028 O\n0.368734 0.738071 0.405978 O\n0.290325 0.496501 0.642295 O\n0.369337 0.631266 0.739311 O\n0.343428 0.552176 0.983324 O\n0.447824 0.791252 0.649991 O\n0.482916 0.842636 0.007646 O\n0.359719 0.517084 0.340980 O\n0.160397 0.134372 0.676102 O\n0.190228 0.180528 0.016371 O\n0.271948 0.338156 0.798606 O\n0.319925 0.404183 0.118251 O\n0.503499 0.793825 0.308962 O\n0.199202 0.132996 0.331685 O\n0.292689 0.308213 0.465181 O\n0.321274 0.333666 0.223642 O\n0.517615 0.704801 0.861694 O\n0.595817 0.915742 0.784917 O\n0.546829 0.722955 0.187459 O\n0.332427 0.293504 0.920444 O\n0.666334 0.987608 0.890308 O\n0.518106 0.665241 0.514997 O\n0.337229 0.260565 0.587471 O\n0.661844 0.933792 0.465272 O\n0.691787 0.984476 0.131847 O\n0.308213 0.015524 0.631847 O\n0.338156 0.066208 0.965272 O\n0.662771 0.739435 0.087471 O\n0.481894 0.334759 0.014997 O\n0.333666 0.012392 0.390308 O\n0.667573 0.706496 0.420444 O\n0.453171 0.277045 0.687459 O\n0.404183 0.084258 0.284917 O\n0.482385 0.295199 0.361694 O\n0.678726 0.666334 0.723642 O\n0.707311 0.691787 0.965181 O\n0.800798 0.867004 0.831685 O\n0.496501 0.206175 0.808962 O\n0.680075 0.595817 0.618251 O\n0.728052 0.661844 0.298606 O\n0.809772 0.819472 0.516371 O\n0.839603 0.865628 0.176102 O\n0.640281 0.482916 0.840980 O\n0.517084 0.157364 0.507646 O\n0.552176 0.208748 0.149991 O\n0.656572 0.447824 0.483324 O\n0.630663 0.368734 0.239311 O\n0.709675 0.503499 0.142295 O\n0.631266 0.261929 0.905978 O\n0.812814 0.517615 0.695028 O\n0.823874 0.546829 0.020792 O\n0.933794 0.800798 0.665018 O\n0.738071 0.369337 0.572644 O\n0.973975 0.839603 0.009435 O\n0.923337 0.662771 0.920805 O\n0.990300 0.809772 0.349704 O\n0.852865 0.518106 0.348330 O\n0.665241 0.147135 0.681663 O\n0.961077 0.667573 0.253777 O\n0.704801 0.187186 0.028361 O\n0.791252 0.343428 0.816658 O\n0.722955 0.176126 0.354125 O\n0.793825 0.290325 0.475629 O\n0.842636 0.359719 0.174313 O\n0.706496 0.038923 0.587111 O\n0.739435 0.076663 0.254138 O\n0.915742 0.319925 0.951584 O\n0.933792 0.271948 0.631939 O\n0.819472 0.009700 0.683037 O\n0.867004 0.066206 0.998352 O\n0.987608 0.321274 0.056975 O\n0.865628 0.026025 0.342769 O\n0.984476 0.292689 0.298514 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.2627295695369845,
"density_atomic": 0.08551079664232972,
"volume": 1964.6641897478983,
"volume_molar": 7.042550176662615,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1203.82158164,
"energy_per_atom": -7.165604652619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.55758164,
"band_gap": 2.9125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0558293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.278000Z",
"spacegroup": 170
},
{
"id": "mp-1213411",
"created_at": "2022-09-04T14:46:39.919511Z",
"structure_string": "Eu12 Ga20 O48\n1.0\n-6.317950 6.317950 6.317950\n6.317950 -6.317950 6.317950\n6.317950 6.317950 -6.317950\nEu Ga O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.476244 0.380129 0.298113 O\n0.523756 0.619871 0.701887 O\n0.582017 0.178131 0.201887 O\n0.917983 0.119871 0.596114 O\n0.298113 0.476244 0.380129 O\n0.321869 0.917983 0.298113 O\n0.417983 0.821869 0.798113 O\n0.082017 0.880129 0.403886 O\n0.701887 0.523756 0.619871 O\n0.678131 0.082017 0.701887 O\n0.023756 0.321869 0.903886 O\n0.201887 0.582017 0.178131 O\n0.119871 0.023756 0.201887 O\n0.976244 0.678131 0.096114 O\n0.798113 0.417983 0.821869 O\n0.880129 0.976244 0.798113 O\n0.596114 0.917983 0.119871 O\n0.178131 0.476244 0.596114 O\n0.403886 0.082017 0.880129 O\n0.821869 0.523756 0.403886 O\n0.903886 0.023756 0.321869 O\n0.380129 0.582017 0.903886 O\n0.096114 0.976244 0.678131 O\n0.619871 0.417983 0.096114 O\n0.380129 0.298113 0.476244 O\n0.582017 0.903886 0.380129 O\n0.619871 0.701887 0.523756 O\n0.417983 0.096114 0.619871 O\n0.119871 0.596114 0.917983 O\n0.023756 0.201887 0.119871 O\n0.880129 0.403886 0.082017 O\n0.976244 0.798113 0.880129 O\n0.321869 0.903886 0.023756 O\n0.917983 0.298113 0.321869 O\n0.678131 0.096114 0.976244 O\n0.082017 0.701887 0.678131 O\n0.178131 0.201887 0.582017 O\n0.476244 0.596114 0.178131 O\n0.821869 0.798113 0.417983 O\n0.523756 0.403886 0.821869 O\n0.298113 0.321869 0.917983 O\n0.701887 0.678131 0.082017 O\n0.201887 0.119871 0.023756 O\n0.798113 0.880129 0.976244 O\n0.903886 0.380129 0.582017 O\n0.096114 0.619871 0.417983 O\n0.596114 0.178131 0.476244 O\n0.403886 0.821869 0.523756 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"O"
],
"chemical_system": "Eu-Ga-O",
"density": 6.561418813807452,
"density_atomic": 0.0793051593100487,
"volume": 1008.7616076431393,
"volume_molar": 7.593630493138597,
"formula_full": "Eu12 Ga20 O48",
"formula_reduced": "Eu3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -635.84066761,
"energy_per_atom": -7.948008345124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.86466761,
"band_gap": 0.0485999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0422654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.168000Z",
"spacegroup": 230
},
{
"id": "mp-1188517",
"created_at": "2022-09-04T14:41:00.390727Z",
"structure_string": "Eu10 Bi6\n1.0\n4.817070 -8.343409 0.000000\n4.817070 8.343409 0.000000\n0.000000 0.000000 7.239823\nEu Bi\n10 6\ndirect\n0.666667 0.333333 0.500000 Eu\n0.333333 0.666667 0.500000 Eu\n0.333333 0.666667 0.000000 Eu\n0.666667 0.333333 0.000000 Eu\n0.748232 0.748232 0.250000 Eu\n0.251768 0.000000 0.250000 Eu\n0.000000 0.251768 0.250000 Eu\n0.251768 0.251768 0.750000 Eu\n0.748232 0.000000 0.750000 Eu\n0.000000 0.748232 0.750000 Eu\n0.390279 0.390279 0.250000 Bi\n0.609721 0.000000 0.250000 Bi\n0.000000 0.609721 0.250000 Bi\n0.609721 0.609721 0.750000 Bi\n0.390279 0.000000 0.750000 Bi\n0.000000 0.390279 0.750000 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Eu",
"Bi"
],
"chemical_system": "Bi-Eu",
"density": 7.914005358569443,
"density_atomic": 0.027493849271911838,
"volume": 581.9483420368446,
"volume_molar": 21.903592692465644,
"formula_full": "Eu10 Bi6",
"formula_reduced": "Eu5Bi3",
"formula_anonymous": "A3B5",
"energy": -139.81869275,
"energy_per_atom": -8.738668296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.81869275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0301826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.392000Z",
"spacegroup": 193
},
{
"id": "mp-1182833",
"created_at": "2022-09-04T14:47:23.482389Z",
"structure_string": "Fe16 P16 H32 N8 O64\n1.0\n5.024187 0.000000 -8.783452\n10.133893 7.538492 0.000000\n10.133893 -7.538492 0.000000\nFe P H N O\n16 16 32 8 64\ndirect\n0.910019 0.141861 0.010747 Fe\n0.589981 0.989253 0.858139 Fe\n0.089981 0.858139 0.989253 Fe\n0.410019 0.010747 0.141861 Fe\n0.599666 0.360022 0.982907 Fe\n0.900334 0.017093 0.639978 Fe\n0.400334 0.639978 0.017093 Fe\n0.099666 0.982907 0.360022 Fe\n0.750000 0.317124 0.682876 Fe\n0.250000 0.682876 0.317124 Fe\n0.250000 0.193562 0.806438 Fe\n0.750000 0.806438 0.193562 Fe\n0.750592 0.187503 0.312543 Fe\n0.749408 0.687457 0.812497 Fe\n0.249408 0.812497 0.687457 Fe\n0.250592 0.312543 0.187503 Fe\n0.087657 0.183189 0.107434 P\n0.412343 0.892566 0.816811 P\n0.912343 0.816811 0.892566 P\n0.587657 0.107434 0.183189 P\n0.459118 0.247992 0.917617 P\n0.040882 0.082383 0.752008 P\n0.540882 0.752008 0.082383 P\n0.959118 0.917617 0.247992 P\n0.534995 0.578306 0.755109 P\n0.965005 0.244891 0.421694 P\n0.465005 0.421694 0.244891 P\n0.034995 0.755109 0.578306 P\n0.917774 0.394893 0.815802 P\n0.582226 0.184198 0.605107 P\n0.082226 0.605107 0.184198 P\n0.417774 0.815802 0.394893 P\n0.198073 0.443272 0.875679 H\n0.301927 0.124321 0.556728 H\n0.801927 0.556728 0.124321 H\n0.698073 0.875679 0.443272 H\n0.241097 0.567981 0.850156 H\n0.258903 0.149844 0.432019 H\n0.758903 0.432019 0.149844 H\n0.741097 0.850156 0.567981 H\n0.057375 0.578745 0.893490 H\n0.442625 0.106510 0.421255 H\n0.942625 0.421255 0.106510 H\n0.557375 0.893490 0.578745 H\n0.161443 0.507942 0.987200 H\n0.338557 0.012800 0.492058 H\n0.838557 0.492058 0.012800 H\n0.661443 0.987200 0.507942 H\n0.560316 0.533056 0.356091 H\n0.939684 0.643909 0.466944 H\n0.439684 0.466944 0.643909 H\n0.060316 0.356091 0.533056 H\n0.632776 0.509289 0.463983 H\n0.867224 0.536017 0.490711 H\n0.367224 0.490711 0.536017 H\n0.132776 0.463983 0.509289 H\n0.721594 0.561590 0.326962 H\n0.778406 0.673038 0.438410 H\n0.278406 0.438410 0.673038 H\n0.221594 0.326962 0.561590 H\n0.726106 0.418211 0.363936 H\n0.773894 0.636064 0.581789 H\n0.273894 0.581789 0.636064 H\n0.226106 0.363936 0.418211 H\n0.163485 0.523928 0.901210 N\n0.336515 0.098790 0.476072 N\n0.836515 0.476072 0.098790 N\n0.663485 0.901210 0.523928 N\n0.660138 0.505886 0.377329 N\n0.839862 0.622671 0.494114 N\n0.339862 0.494114 0.622671 N\n0.160138 0.377329 0.505886 N\n0.912054 0.202820 0.151657 O\n0.587946 0.848343 0.797180 O\n0.087946 0.797180 0.848343 O\n0.412054 0.151657 0.202820 O\n0.132555 0.164335 0.979347 O\n0.367445 0.020653 0.835665 O\n0.867445 0.835665 0.020653 O\n0.632555 0.979347 0.164335 O\n0.172217 0.075189 0.179407 O\n0.327783 0.820593 0.924811 O\n0.827783 0.924811 0.820593 O\n0.672217 0.179407 0.075189 O\n0.114856 0.292713 0.112917 O\n0.385144 0.887083 0.707287 O\n0.885144 0.707287 0.887083 O\n0.614856 0.112917 0.292713 O\n0.393514 0.321682 0.018808 O\n0.106486 0.981192 0.678318 O\n0.606486 0.678318 0.981192 O\n0.893514 0.018808 0.321682 O\n0.607531 0.279682 0.844325 O\n0.892469 0.155675 0.720318 O\n0.392469 0.720318 0.155675 O\n0.107531 0.844325 0.279682 O\n0.495744 0.115012 0.963597 O\n0.004256 0.036403 0.884988 O\n0.504256 0.884988 0.036403 O\n0.995744 0.963597 0.115012 O\n0.347181 0.286254 0.849070 O\n0.152819 0.150930 0.713746 O\n0.652819 0.713746 0.150930 O\n0.847181 0.849070 0.286254 O\n0.502343 0.526811 0.887482 O\n0.997657 0.112518 0.473189 O\n0.497657 0.473189 0.112518 O\n0.002343 0.887482 0.526811 O\n0.378610 0.655942 0.739231 O\n0.121390 0.260769 0.344058 O\n0.621390 0.344058 0.260769 O\n0.878610 0.739231 0.655942 O\n0.599229 0.483422 0.674807 O\n0.900771 0.325193 0.516578 O\n0.400771 0.516578 0.325193 O\n0.099229 0.674807 0.483422 O\n0.647506 0.646913 0.719040 O\n0.852494 0.280960 0.353087 O\n0.352494 0.353087 0.280960 O\n0.147506 0.719040 0.646913 O\n0.838574 0.320558 0.927850 O\n0.661426 0.072150 0.679442 O\n0.161426 0.679442 0.072150 O\n0.338574 0.927850 0.320558 O\n0.859930 0.519972 0.845057 O\n0.640070 0.154943 0.480028 O\n0.140070 0.480028 0.154943 O\n0.359930 0.845057 0.519972 O\n0.876528 0.391620 0.712050 O\n0.623472 0.287950 0.608380 O\n0.123472 0.608380 0.287950 O\n0.376528 0.712050 0.391620 O\n0.093626 0.352320 0.787814 O\n0.406374 0.212186 0.647680 O\n0.906374 0.647680 0.212186 O\n0.593626 0.787814 0.352320 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 3.164364862258452,
"density_atomic": 0.10134046382884651,
"volume": 1342.0108302414112,
"volume_molar": 5.942483912616355,
"formula_full": "Fe16 P16 H32 N8 O64",
"formula_reduced": "Fe2P2H4NO8",
"formula_anonymous": "AB2C2D4E8",
"energy": -965.70601206,
"energy_per_atom": -7.100779500441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -882.75401206,
"band_gap": 1.8033,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0262941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.960000Z",
"spacegroup": 15
},
{
"id": "mp-654372",
"created_at": "2022-09-04T14:40:12.196384Z",
"structure_string": "K48 Co24 Cl96\n1.0\n14.555117 0.028743 0.006414\n-7.082059 12.716002 0.006414\n0.019285 0.032890 27.215788\nK Co Cl\n48 24 96\ndirect\n0.264498 0.928764 0.044361 K\n0.112152 0.175564 0.331151 K\n0.463617 0.782109 0.543598 K\n0.175564 0.112152 0.831151 K\n0.632566 0.071516 0.999331 K\n0.282147 0.456156 0.119827 K\n0.814084 0.484081 0.709932 K\n0.969380 0.303095 0.211292 K\n0.071516 0.632566 0.499331 K\n0.568917 0.129933 0.501188 K\n0.626986 0.568153 0.498906 K\n0.665294 0.595784 0.167690 K\n0.269929 0.951343 0.380921 K\n0.452237 0.792562 0.880263 K\n0.303095 0.969380 0.711292 K\n0.300342 0.476674 0.789790 K\n0.928764 0.264498 0.544361 K\n0.951343 0.269929 0.880921 K\n0.111281 0.673668 0.169669 K\n0.138853 0.072393 0.500313 K\n0.667530 0.606180 0.833452 K\n0.783854 0.938585 0.119041 K\n0.807504 0.968524 0.790805 K\n0.792562 0.452237 0.380263 K\n0.172299 0.609729 0.665308 K\n0.484081 0.814084 0.209932 K\n0.165226 0.104424 0.166695 K\n0.790639 0.953716 0.457093 K\n0.568153 0.626986 0.998906 K\n0.953716 0.790639 0.957093 K\n0.259557 0.431096 0.456022 K\n0.609729 0.172299 0.165308 K\n0.476674 0.300342 0.289791 K\n0.456156 0.282147 0.619827 K\n0.595784 0.665294 0.667690 K\n0.072393 0.138853 0.000313 K\n0.658482 0.090869 0.335441 K\n0.173124 0.608311 0.331799 K\n0.129933 0.568917 0.001188 K\n0.606180 0.667530 0.333452 K\n0.968524 0.807504 0.290805 K\n0.938585 0.783854 0.619041 K\n0.782109 0.463617 0.043598 K\n0.673668 0.111281 0.669669 K\n0.608311 0.173124 0.831799 K\n0.090869 0.658482 0.835441 K\n0.431096 0.259557 0.956022 K\n0.104424 0.165226 0.666695 K\n0.438298 0.272440 0.094825 Co\n0.774941 0.442279 0.905669 Co\n0.290076 0.953082 0.572501 Co\n0.789264 0.464591 0.572068 Co\n0.272440 0.438298 0.594825 Co\n0.802656 0.464912 0.242487 Co\n0.464912 0.802656 0.742487 Co\n0.297669 0.968165 0.240384 Co\n0.287240 0.462672 0.927175 Co\n0.462672 0.287240 0.427175 Co\n0.947338 0.779108 0.096343 Co\n0.953082 0.290076 0.072501 Co\n0.968165 0.297669 0.740384 Co\n0.965044 0.799517 0.759713 Co\n0.944975 0.279273 0.403996 Co\n0.300502 0.467462 0.258608 Co\n0.442279 0.774941 0.405669 Co\n0.791711 0.955068 0.929451 Co\n0.799517 0.965044 0.259713 Co\n0.464591 0.789264 0.072068 Co\n0.279273 0.944975 0.903996 Co\n0.779108 0.947338 0.596343 Co\n0.955068 0.791711 0.429451 Co\n0.467462 0.300502 0.758608 Co\n0.784684 0.718653 0.064495 Cl\n0.738498 0.782373 0.921413 Cl\n0.700029 0.306649 0.278945 Cl\n0.679722 0.509503 0.612139 Cl\n0.805836 0.700324 0.723307 Cl\n0.480709 0.162165 0.053715 Cl\n0.014847 0.467778 0.752288 Cl\n0.782915 0.228434 0.434913 Cl\n0.245571 0.782299 0.577429 Cl\n0.970040 0.015099 0.245639 Cl\n0.009689 0.317211 0.994349 Cl\n0.015099 0.970040 0.745639 Cl\n0.467778 0.014847 0.252288 Cl\n0.439047 0.760371 0.662534 Cl\n0.072894 0.751732 0.720454 Cl\n0.561189 0.443744 0.388634 Cl\n0.252291 0.439046 0.337931 Cl\n0.176153 0.989088 0.613820 Cl\n0.291090 0.236511 0.417098 Cl\n0.266423 0.586457 0.220380 Cl\n0.933395 0.745405 0.176652 Cl\n0.815585 0.513486 0.492984 Cl\n0.278682 0.243491 0.069319 Cl\n0.930563 0.237750 0.324433 Cl\n0.241044 0.432659 0.675524 Cl\n0.551344 0.439237 0.073366 Cl\n0.561397 0.948617 0.108815 Cl\n0.751732 0.072894 0.220454 Cl\n0.935074 0.754738 0.839312 Cl\n0.045056 0.952463 0.392084 Cl\n0.257380 0.080938 0.280646 Cl\n0.948647 0.041899 0.573392 Cl\n0.020805 0.693281 0.057072 Cl\n0.041899 0.948647 0.073392 Cl\n0.513486 0.815585 0.992984 Cl\n0.439237 0.551344 0.573366 Cl\n0.432659 0.241044 0.175524 Cl\n0.934208 0.557912 0.935610 Cl\n0.051228 0.446837 0.111275 Cl\n0.586457 0.266423 0.720380 Cl\n0.782373 0.738498 0.421413 Cl\n0.191885 0.013584 0.946739 Cl\n0.194340 0.312420 0.220584 Cl\n0.656829 0.479383 0.942482 Cl\n0.169444 0.497075 0.887656 Cl\n0.782299 0.245571 0.077429 Cl\n0.557912 0.934208 0.435610 Cl\n0.693281 0.020805 0.557072 Cl\n0.292416 0.732451 0.084441 Cl\n0.228434 0.782915 0.934913 Cl\n0.012807 0.816772 0.507384 Cl\n0.315201 0.514704 0.005869 Cl\n0.576809 0.759977 0.781320 Cl\n0.306649 0.700029 0.778945 Cl\n0.812161 0.193080 0.777951 Cl\n0.043225 0.451093 0.421528 Cl\n0.754738 0.935074 0.339312 Cl\n0.732451 0.292416 0.584441 Cl\n0.686055 0.000307 0.886788 Cl\n0.193080 0.812161 0.277951 Cl\n0.757633 0.443696 0.824136 Cl\n0.760371 0.439047 0.162534 Cl\n0.507371 0.469029 0.746935 Cl\n0.000307 0.686055 0.386788 Cl\n0.718653 0.784684 0.564495 Cl\n0.446837 0.051228 0.611275 Cl\n0.451093 0.043225 0.921528 Cl\n0.080938 0.257380 0.780646 Cl\n0.237750 0.930563 0.824433 Cl\n0.479383 0.656829 0.442482 Cl\n0.250009 0.939632 0.161221 Cl\n0.514704 0.315201 0.505869 Cl\n0.939632 0.250009 0.661221 Cl\n0.469029 0.507371 0.246935 Cl\n0.511524 0.972448 0.756238 Cl\n0.972448 0.511524 0.256238 Cl\n0.013584 0.191885 0.446739 Cl\n0.443744 0.561189 0.888634 Cl\n0.497075 0.169444 0.387656 Cl\n0.443696 0.757633 0.324136 Cl\n0.745405 0.933395 0.676652 Cl\n0.948617 0.561397 0.608815 Cl\n0.281263 0.744176 0.428854 Cl\n0.989088 0.176153 0.113820 Cl\n0.317211 0.009689 0.494349 Cl\n0.744176 0.281263 0.928854 Cl\n0.509503 0.679722 0.112139 Cl\n0.700324 0.805836 0.223307 Cl\n0.816772 0.012807 0.007384 Cl\n0.236511 0.291090 0.917098 Cl\n0.243491 0.278682 0.569319 Cl\n0.439046 0.252291 0.837931 Cl\n0.759977 0.576809 0.281320 Cl\n0.312420 0.194340 0.720584 Cl\n0.952463 0.045056 0.892084 Cl\n0.162165 0.480709 0.553715 Cl\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-K",
"density": 2.2044988146779017,
"density_atomic": 0.03331541449456119,
"volume": 5042.710785646276,
"volume_molar": 18.076139382816702,
"formula_full": "K48 Co24 Cl96",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -693.0476958700001,
"energy_per_atom": -4.1252839039880955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -634.10369587,
"band_gap": 0.8147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0107251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.455000Z",
"spacegroup": 9
},
{
"id": "mp-650392",
"created_at": "2022-09-04T14:47:27.327615Z",
"structure_string": "Fe18 Si18 O54\n1.0\n6.753778 0.000000 0.000000\n0.710525 7.522158 0.000000\n3.194728 1.795712 20.572541\nFe Si O\n18 18 54\ndirect\n0.148291 0.324786 0.649692 Fe\n0.784718 0.694975 0.511500 Fe\n0.215282 0.305025 0.488500 Fe\n0.382748 0.207650 0.339473 Fe\n0.217588 0.607810 0.882275 Fe\n0.617252 0.792350 0.660527 Fe\n0.886897 0.355190 0.966801 Fe\n0.028932 0.349024 0.805114 Fe\n0.951497 0.037261 0.580806 Fe\n0.301984 0.910055 0.109519 Fe\n0.809504 0.057514 0.739730 Fe\n0.851709 0.675214 0.350308 Fe\n0.698016 0.089945 0.890481 Fe\n0.971068 0.650976 0.194886 Fe\n0.190496 0.942486 0.260270 Fe\n0.113103 0.644810 0.033199 Fe\n0.048503 0.962739 0.419194 Fe\n0.782412 0.392190 0.117725 Fe\n0.544613 0.434190 0.795288 Si\n0.822911 0.993593 0.089418 Si\n0.333886 0.596386 0.353011 Si\n0.258083 0.295493 0.134448 Si\n0.230204 0.689445 0.550728 Si\n0.103677 0.718372 0.692799 Si\n0.896323 0.281628 0.307201 Si\n0.769796 0.310555 0.449272 Si\n0.741917 0.704507 0.865552 Si\n0.372650 0.270486 0.983935 Si\n0.177089 0.006407 0.910582 Si\n0.491298 0.150697 0.569292 Si\n0.666114 0.403614 0.646989 Si\n0.704198 0.017394 0.238517 Si\n0.508702 0.849303 0.430708 Si\n0.455387 0.565810 0.204712 Si\n0.295802 0.982606 0.761483 Si\n0.627350 0.729514 0.016065 Si\n0.950443 0.484801 0.284683 O\n0.252262 0.121223 0.574343 O\n0.952316 0.179638 0.477362 O\n0.747738 0.878777 0.425657 O\n0.680091 0.916448 0.042728 O\n0.568593 0.488810 0.715827 O\n0.213232 0.789106 0.749884 O\n0.315083 0.978918 0.839183 O\n0.398085 0.706131 0.051092 O\n0.077679 0.451702 0.125323 O\n0.349262 0.020277 0.422250 O\n0.283404 0.413683 0.396946 O\n0.084224 0.141119 0.325994 O\n0.853993 0.249754 0.648803 O\n0.516186 0.700650 0.375302 O\n0.047684 0.820362 0.522638 O\n0.175168 0.484293 0.554602 O\n0.199525 0.430842 0.970213 O\n0.049557 0.515199 0.715317 O\n0.574579 0.616093 0.830483 O\n0.990844 0.155904 0.899276 O\n0.684917 0.021082 0.160817 O\n0.280002 0.727385 0.195382 O\n0.272299 0.726706 0.624640 O\n0.727701 0.273294 0.375360 O\n0.686093 0.598071 0.175383 O\n0.719998 0.272615 0.804618 O\n0.922321 0.548298 0.874677 O\n0.628385 0.767348 0.936792 O\n0.371615 0.232652 0.063208 O\n0.442542 0.733212 0.502051 O\n0.522029 0.984644 0.721420 O\n0.716596 0.586317 0.603054 O\n0.601915 0.293869 0.948908 O\n0.557458 0.266788 0.497949 O\n0.915776 0.858881 0.674006 O\n0.477971 0.015356 0.278580 O\n0.425421 0.383907 0.169517 O\n0.869796 0.858162 0.260401 O\n0.483814 0.299350 0.624698 O\n0.876089 0.193352 0.058931 O\n0.796469 0.896568 0.827861 O\n0.319909 0.083552 0.957272 O\n0.146007 0.750246 0.351197 O\n0.431407 0.511190 0.284173 O\n0.123911 0.806648 0.941069 O\n0.650738 0.979723 0.577750 O\n0.824832 0.515707 0.445398 O\n0.203531 0.103432 0.172139 O\n0.786768 0.210894 0.250116 O\n0.800475 0.569158 0.029787 O\n0.313907 0.401929 0.824617 O\n0.130204 0.141838 0.739599 O\n0.009156 0.844096 0.100724 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.7729731675733493,
"density_atomic": 0.08611233001872148,
"volume": 1045.1464962152727,
"volume_molar": 6.993354794476866,
"formula_full": "Fe18 Si18 O54",
"formula_reduced": "FeSiO3",
"formula_anonymous": "ABC3",
"energy": -748.58180047,
"energy_per_atom": -8.317575560777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.87580047,
"band_gap": 2.7187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0073603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.465000Z",
"spacegroup": 2
}
]
}