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=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10169",
"results": [
{
"id": "mp-1191382",
"created_at": "2022-09-04T14:46:21.268305Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.871780 2.812723 3.721893\n-4.871780 2.812723 3.721893\n0.000000 -5.625447 3.721893\nSr Co Ru O\n6 2 2 12\ndirect\n0.612719 0.887281 0.250000 Sr\n0.887281 0.250000 0.612719 Sr\n0.250000 0.612719 0.887281 Sr\n0.112719 0.750000 0.387281 Sr\n0.750000 0.387281 0.112719 Sr\n0.387281 0.112719 0.750000 Sr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.536951 0.212077 0.416365 O\n0.212077 0.416365 0.536951 O\n0.416365 0.536951 0.212077 O\n0.036951 0.916365 0.712077 O\n0.916365 0.712077 0.036951 O\n0.712077 0.036951 0.916365 O\n0.463049 0.787923 0.583635 O\n0.787923 0.583635 0.463049 O\n0.583635 0.463049 0.787923 O\n0.963049 0.083635 0.287923 O\n0.083635 0.287923 0.963049 O\n0.287923 0.963049 0.083635 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Ru",
"O"
],
"chemical_system": "Co-O-Ru-Sr",
"density": 5.631176339363966,
"density_atomic": 0.07189403566667309,
"volume": 306.0059126740361,
"volume_molar": 8.37641217961506,
"formula_full": "Sr6 Co2 Ru2 O12",
"formula_reduced": "Sr3CoRuO6",
"formula_anonymous": "ABC3D6",
"energy": -154.07179708,
"energy_per_atom": -7.003263503636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.55179708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.544000Z",
"spacegroup": 167
},
{
"id": "mp-1246808",
"created_at": "2022-09-04T14:39:22.423087Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.191471 -0.019344 3.557303\n2.052749 5.832932 3.544788\n-0.019031 -0.028747 7.147645\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875425 0.875275 0.875310 Mg\n0.124578 0.124714 0.124709 Mg\n0.500008 0.499994 0.999972 Cr\n0.000001 0.500008 0.500007 Cr\n0.499993 0.000002 0.500010 Cr\n0.500003 0.500009 0.499986 Fe\n0.737075 0.737101 0.736730 S\n0.268995 0.269199 0.706650 S\n0.269289 0.706520 0.269008 S\n0.706645 0.269421 0.268926 S\n0.730712 0.293483 0.730972 S\n0.293367 0.730571 0.731075 S\n0.262904 0.262884 0.263295 S\n0.731010 0.730813 0.293351 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Fe",
"S"
],
"chemical_system": "Cr-Fe-Mg-S",
"density": 3.311437949097106,
"density_atomic": 0.054005233323340354,
"volume": 259.23413599899,
"volume_molar": 11.151031834163577,
"formula_full": "Mg2 Cr3 Fe1 S8",
"formula_reduced": "Mg2Cr3FeS8",
"formula_anonymous": "AB2C3D8",
"energy": -89.1421775,
"energy_per_atom": -6.367298392857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.1181775,
"band_gap": 0.0224000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.404000Z",
"spacegroup": 166
},
{
"id": "mp-1222511",
"created_at": "2022-09-04T14:44:42.950445Z",
"structure_string": "Mn2 H6 C10 N2 O12\n1.0\n-3.960112 -6.999916 0.060856\n7.999043 -0.043364 -0.009620\n0.028454 -4.732471 7.423937\nMn H C N O\n2 6 10 2 12\ndirect\n0.998921 0.498132 0.500096 Mn\n0.999996 0.999117 0.000305 Mn\n0.508307 0.649968 0.245234 H\n0.897020 0.257465 0.257984 H\n0.097185 0.850361 0.246378 H\n0.102565 0.745604 0.742347 H\n0.898917 0.147378 0.753222 H\n0.491548 0.347832 0.754547 H\n0.508072 0.787519 0.247204 C\n0.034480 0.256345 0.256193 C\n0.962044 0.713857 0.246715 C\n0.961844 0.741437 0.745664 C\n0.035934 0.282479 0.752076 C\n0.491953 0.210280 0.752791 C\n0.365783 0.167151 0.418527 C\n0.396304 0.671222 0.918316 C\n0.601834 0.779170 0.580968 C\n0.592285 0.287944 0.080528 C\n0.481613 0.231031 0.249431 N\n0.499383 0.726323 0.749565 N\n0.322691 0.774486 0.340176 O\n0.110473 0.352432 0.349697 O\n0.885009 0.543426 0.339518 O\n0.876973 0.828963 0.839468 O\n0.110661 0.261366 0.846184 O\n0.301070 0.039175 0.845880 O\n0.676708 0.222809 0.660824 O\n0.887972 0.644535 0.651312 O\n0.115896 0.453886 0.658276 O\n0.113126 0.163074 0.165855 O\n0.888401 0.734051 0.151526 O\n0.698466 0.958509 0.153654 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.8254474054420382,
"density_atomic": 0.07713832284133815,
"volume": 414.83919822601223,
"volume_molar": 7.806937639008088,
"formula_full": "Mn2 H6 C10 N2 O12",
"formula_reduced": "MnH3C5NO6",
"formula_anonymous": "ABC3D5E6",
"energy": -228.63018729,
"energy_per_atom": -7.1446933528125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.32818729,
"band_gap": 0.1019999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.682000Z",
"spacegroup": 1
},
{
"id": "mp-1275560",
"created_at": "2022-09-04T14:45:36.394863Z",
"structure_string": "V4 Cu6 Ni2 O12\n1.0\n4.561123 2.607028 0.007820\n-0.022465 5.252960 -0.008279\n1.558923 -0.900563 11.536326\nV Cu Ni O\n4 6 2 12\ndirect\n0.250504 0.750512 0.250004 V\n0.750474 0.250473 0.750006 V\n0.584328 0.084257 0.249992 V\n0.084362 0.584273 0.749994 V\n0.164065 0.164344 0.500028 Cu\n0.837707 0.838030 0.500039 Cu\n0.497393 0.497161 0.499996 Cu\n0.664306 0.664086 0.999949 Cu\n0.338068 0.337722 0.999995 Cu\n0.997173 0.997410 0.000002 Cu\n0.916153 0.416207 0.249987 Ni\n0.416091 0.916156 0.750000 Ni\n0.226260 0.098718 0.339872 O\n0.726321 0.598657 0.839814 O\n0.598700 0.726279 0.160108 O\n0.098657 0.226356 0.660168 O\n0.534155 0.457561 0.340016 O\n0.034083 0.957547 0.840047 O\n0.897768 0.785220 0.339758 O\n0.397841 0.285290 0.839785 O\n0.285159 0.397776 0.160267 O\n0.785240 0.897837 0.660244 O\n0.957594 0.034111 0.159980 O\n0.457597 0.534016 0.659948 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O-V",
"density": 5.362828257953401,
"density_atomic": 0.08665901624628478,
"volume": 276.94752421135314,
"volume_molar": 6.94923739139282,
"formula_full": "V4 Cu6 Ni2 O12",
"formula_reduced": "V2Cu3NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -170.77597591,
"energy_per_atom": -7.115665662916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.64997591,
"band_gap": 0.5053999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.898000Z",
"spacegroup": 5
},
{
"id": "mp-561781",
"created_at": "2022-09-04T14:44:25.675642Z",
"structure_string": "Ba2 Nd2 Co4 O11\n1.0\n3.952200 0.000000 0.000000\n0.000000 7.658201 0.000000\n0.000000 0.000000 8.005670\nBa Nd Co O\n2 2 4 11\ndirect\n0.500000 0.999676 0.255214 Ba\n0.500000 0.999676 0.744786 Ba\n0.500000 0.503767 0.232995 Nd\n0.500000 0.503767 0.767005 Nd\n0.000000 0.263376 0.500000 Co\n0.000000 0.749624 0.000000 Co\n0.000000 0.250830 0.000000 Co\n0.000000 0.738134 0.500000 Co\n0.000000 0.292106 0.273670 O\n0.000000 0.292106 0.726330 O\n0.500000 0.729034 0.000000 O\n0.500000 0.267373 0.000000 O\n0.000000 0.501845 0.000000 O\n0.000000 0.707630 0.263894 O\n0.000000 0.003864 0.500000 O\n0.500000 0.310779 0.500000 O\n0.000000 0.707630 0.736106 O\n0.500000 0.689125 0.500000 O\n0.000000 0.989507 0.000000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 6.680821245919251,
"density_atomic": 0.0784133922158603,
"volume": 242.3055483646958,
"volume_molar": 7.679990100953609,
"formula_full": "Ba2 Nd2 Co4 O11",
"formula_reduced": "Ba2Nd2Co4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -139.67772669,
"energy_per_atom": -7.351459299473683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.56872669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.195000Z",
"spacegroup": 25
},
{
"id": "mp-753984",
"created_at": "2022-09-04T14:46:51.855050Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.865171 2.891847 4.256605\n2.865171 -2.891847 4.256605\n2.865171 2.891847 -4.256605\nLi Mn Co O\n2 2 2 8\ndirect\n0.884636 0.134636 0.750000 Li\n0.115364 0.865364 0.250000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.256880 0.728725 0.528155 O\n0.700570 0.728725 0.971845 O\n0.250498 0.277572 0.527074 O\n0.250498 0.723424 0.972926 O\n0.749502 0.276576 0.027074 O\n0.749502 0.722428 0.472926 O\n0.299430 0.271275 0.028155 O\n0.743120 0.271275 0.471845 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.350658381759826,
"density_atomic": 0.09923819006542085,
"volume": 141.07472124159833,
"volume_molar": 6.068370207104765,
"formula_full": "Li2 Mn2 Co2 O8",
"formula_reduced": "LiMnCoO4",
"formula_anonymous": "ABCD4",
"energy": -100.99342535,
"energy_per_atom": -7.213816096428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.88542535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.179000Z",
"spacegroup": 74
},
{
"id": "mp-1045536",
"created_at": "2022-09-04T14:42:58.001193Z",
"structure_string": "Li2 Cr4 O8\n1.0\n-2.931974 3.003872 4.209017\n2.931974 -3.003872 4.209017\n2.931974 3.003872 -4.209017\nLi Cr O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.294766 0.759005 0.535761 O\n0.730794 0.747663 0.516869 O\n0.723244 0.759005 0.964239 O\n0.269206 0.786074 0.016869 O\n0.276756 0.240995 0.035761 O\n0.269206 0.252337 0.483131 O\n0.730794 0.213926 0.983131 O\n0.705234 0.240995 0.464239 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9179885885761387,
"density_atomic": 0.09441604994228082,
"volume": 148.27987411630323,
"volume_molar": 6.37830195573899,
"formula_full": "Li2 Cr4 O8",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -112.71712606,
"energy_per_atom": -8.05122329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.22512606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.883000Z",
"spacegroup": 74
},
{
"id": "mp-1222025",
"created_at": "2022-09-04T14:44:00.865647Z",
"structure_string": "Mn2 Co4 O8\n1.0\n0.000000 4.271546 4.271546\n4.271546 0.000000 4.271546\n4.271546 4.271546 0.000000\nMn Co O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.910743 0.363086 0.363086 O\n0.363086 0.910743 0.363086 O\n0.363086 0.363086 0.910743 O\n0.363086 0.363086 0.363086 O\n0.339257 0.886914 0.886914 O\n0.886914 0.339257 0.886914 O\n0.886914 0.886914 0.339257 O\n0.886914 0.886914 0.886914 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 5.045210197636765,
"density_atomic": 0.08981373909695921,
"volume": 155.87815562256213,
"volume_molar": 6.705144246916104,
"formula_full": "Mn2 Co4 O8",
"formula_reduced": "Mn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.85496373,
"energy_per_atom": -7.632497409285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.47096373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.080000Z",
"spacegroup": 227
},
{
"id": "mp-1197953",
"created_at": "2022-09-04T14:39:12.417513Z",
"structure_string": "Ca8 Mg2 As8 O54\n1.0\n-0.141696 0.295447 -6.786701\n0.834072 -13.635238 2.917459\n-11.703792 0.217299 1.203958\nCa Mg As O\n8 2 8 54\ndirect\n0.093324 0.349818 0.631150 Ca\n0.906676 0.650182 0.368850 Ca\n0.565712 0.381235 0.465104 Ca\n0.434288 0.618765 0.534896 Ca\n0.735183 0.090143 0.587057 Ca\n0.264817 0.909857 0.412943 Ca\n0.246370 0.027425 0.727266 Ca\n0.753630 0.972575 0.272734 Ca\n0.263332 0.153640 0.961182 Mg\n0.736668 0.846360 0.038818 Mg\n0.217364 0.131016 0.472907 As\n0.782636 0.868984 0.527093 As\n0.057334 0.409777 0.371663 As\n0.942666 0.590223 0.628337 As\n0.564959 0.286509 0.747849 As\n0.435041 0.713491 0.252151 As\n0.784876 0.008809 0.855987 As\n0.215124 0.991191 0.144013 As\n0.383188 0.224072 0.419076 O\n0.616812 0.775928 0.580924 O\n0.068800 0.041346 0.373019 O\n0.931200 0.958654 0.626981 O\n0.067950 0.175007 0.565012 O\n0.932050 0.824993 0.434988 O\n0.361955 0.061370 0.549175 O\n0.638045 0.938630 0.450825 O\n0.093065 0.317892 0.267108 O\n0.906935 0.682108 0.732892 O\n0.997324 0.505957 0.309203 O\n0.002676 0.494043 0.690797 O\n0.277841 0.444680 0.464485 O\n0.722159 0.555320 0.535515 O\n0.883924 0.348877 0.458585 O\n0.116076 0.651123 0.541415 O\n0.756440 0.250696 0.685934 O\n0.243560 0.749304 0.314066 O\n0.441046 0.347360 0.658333 O\n0.558954 0.652640 0.341667 O\n0.701890 0.386573 0.874427 O\n0.298110 0.613427 0.125573 O\n0.407829 0.195501 0.815743 O\n0.592171 0.804499 0.184257 O\n0.701602 0.056351 0.996951 O\n0.298398 0.943649 0.003049 O\n0.016089 0.091878 0.847004 O\n0.983911 0.908122 0.152996 O\n0.801948 0.894611 0.886609 O\n0.198052 0.105389 0.113391 O\n0.611576 0.022906 0.750487 O\n0.388424 0.977094 0.249513 O\n0.161393 0.371100 0.860991 O\n0.838607 0.628900 0.139009 O\n0.625888 0.440945 0.280464 O\n0.374112 0.559055 0.719536 O\n0.699304 0.158175 0.354847 O\n0.300696 0.841825 0.645153 O\n0.276754 0.841322 0.748473 O\n0.723246 0.158678 0.251527 O\n0.002004 0.269447 0.063265 O\n0.997996 0.730553 0.936735 O\n0.458367 0.289707 0.050637 O\n0.541633 0.710293 0.949363 O\n0.341065 0.018360 0.930526 O\n0.658935 0.981640 0.069474 O\n0.466594 0.711703 0.848613 O\n0.533406 0.288297 0.151387 O\n0.974114 0.656463 0.870277 O\n0.025886 0.343537 0.129723 O\n0.681153 0.475387 0.857617 O\n0.318847 0.524613 0.142383 O\n0.244214 0.456598 0.903140 O\n0.755786 0.543402 0.096860 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"As",
"O"
],
"chemical_system": "As-Ca-Mg-O",
"density": 2.833786517980341,
"density_atomic": 0.06704847637670289,
"volume": 1073.8499051861766,
"volume_molar": 8.981771227977513,
"formula_full": "Ca8 Mg2 As8 O54",
"formula_reduced": "Ca4MgAs4O27",
"formula_anonymous": "AB4C4D27",
"energy": -419.05392662,
"energy_per_atom": -5.820193425277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.35992662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.291000Z",
"spacegroup": 2
},
{
"id": "mp-768449",
"created_at": "2022-09-04T14:39:28.275904Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.056271 0.000000 0.000000\n-0.775913 9.767839 0.000000\n-2.519988 -1.934295 13.076194\nLi Ti Cr O\n24 7 5 36\ndirect\n0.158329 0.001531 0.833949 Li\n0.045167 0.001140 0.612052 Li\n0.999425 0.750145 0.251256 Li\n0.333971 0.749654 0.915549 Li\n0.047412 0.498918 0.111893 Li\n0.386011 0.501990 0.780552 Li\n0.161010 0.502330 0.333635 Li\n0.493015 0.498953 0.000827 Li\n0.285120 0.501295 0.553752 Li\n0.333244 0.249871 0.416455 Li\n0.497568 0.998698 0.501756 Li\n0.286396 0.000898 0.052558 Li\n0.624796 0.998787 0.720409 Li\n0.381864 0.000711 0.279022 Li\n0.718081 0.000390 0.945887 Li\n0.667129 0.750150 0.584634 Li\n0.716909 0.498963 0.446065 Li\n0.831320 0.498626 0.667382 Li\n0.624371 0.499059 0.220480 Li\n0.952461 0.499527 0.886709 Li\n0.667328 0.250313 0.084678 Li\n0.830602 0.000372 0.167583 Li\n0.996890 0.249579 0.749638 Li\n0.954730 0.000222 0.387670 Li\n0.230109 0.756793 0.693779 Ti\n0.232653 0.256473 0.194647 Ti\n0.439921 0.248012 0.638690 Ti\n0.554107 0.247061 0.860193 Ti\n0.439879 0.753034 0.139619 Ti\n0.554774 0.746438 0.360755 Ti\n0.881975 0.744948 0.025757 Ti\n0.105989 0.249857 0.973529 Cr\n0.106399 0.750273 0.473570 Cr\n0.784287 0.748698 0.805921 Cr\n0.787703 0.250090 0.307292 Cr\n0.881268 0.248750 0.525572 Cr\n0.998154 0.860809 0.924496 O\n0.061911 0.634891 0.784879 O\n0.999928 0.360836 0.424354 O\n0.138512 0.362361 0.640680 O\n0.260099 0.363315 0.882931 O\n0.338953 0.864878 0.596702 O\n0.063637 0.134624 0.285304 O\n0.186123 0.138613 0.521689 O\n0.401653 0.136156 0.953014 O\n0.143027 0.864500 0.142917 O\n0.261178 0.863919 0.383395 O\n0.480725 0.861455 0.810662 O\n0.331600 0.135057 0.737278 O\n0.190998 0.637014 0.022673 O\n0.401557 0.636120 0.453217 O\n0.526947 0.637420 0.690994 O\n0.332064 0.636288 0.237722 O\n0.660572 0.635721 0.905176 O\n0.339919 0.364604 0.097063 O\n0.663425 0.363380 0.762322 O\n0.481013 0.362085 0.311501 O\n0.602771 0.365238 0.547065 O\n0.818663 0.362288 0.977944 O\n0.666999 0.863730 0.263398 O\n0.528070 0.137804 0.192500 O\n0.733592 0.133859 0.618458 O\n0.853697 0.135952 0.855526 O\n0.596096 0.866535 0.048298 O\n0.818681 0.862225 0.478166 O\n0.931219 0.865606 0.713590 O\n0.667505 0.138395 0.408533 O\n0.737944 0.634428 0.117858 O\n0.854313 0.635748 0.355736 O\n0.001593 0.637726 0.567867 O\n0.932851 0.366119 0.214377 O\n0.001797 0.137756 0.067994 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4392918509910224,
"density_atomic": 0.11148650626503445,
"volume": 645.8180672451603,
"volume_molar": 5.40167681430764,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.4825397,
"energy_per_atom": -7.215035273611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.7555397,
"band_gap": 1.3152999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.466000Z",
"spacegroup": 1
},
{
"id": "mp-1178896",
"created_at": "2022-09-04T14:47:24.415439Z",
"structure_string": "V4 Cu2 P4 O28\n1.0\n8.935654 0.000000 0.000000\n0.000000 7.179485 0.000000\n0.000000 2.154752 8.618450\nV Cu P O\n4 2 4 28\ndirect\n0.250000 0.917934 0.513949 V\n0.750000 0.082066 0.486051 V\n0.750000 0.905948 0.019925 V\n0.250000 0.094052 0.980075 V\n0.750000 0.522827 0.870063 Cu\n0.250000 0.477173 0.129937 Cu\n0.499582 0.006892 0.748267 P\n0.999582 0.993108 0.251733 P\n0.500418 0.993108 0.251733 P\n0.000418 0.006892 0.748267 P\n0.597135 0.871524 0.871565 O\n0.097135 0.128476 0.128435 O\n0.402865 0.128476 0.128435 O\n0.902865 0.871524 0.871565 O\n0.400261 0.875879 0.674285 O\n0.900261 0.124121 0.325715 O\n0.599739 0.124121 0.325715 O\n0.099739 0.875879 0.674285 O\n0.401282 0.138782 0.822248 O\n0.901282 0.861218 0.177752 O\n0.598718 0.861218 0.177752 O\n0.098718 0.138782 0.822248 O\n0.599410 0.138940 0.623930 O\n0.099410 0.861060 0.376070 O\n0.400590 0.861060 0.376070 O\n0.900590 0.138940 0.623930 O\n0.250000 0.148274 0.462335 O\n0.750000 0.851726 0.537665 O\n0.750000 0.139146 0.972250 O\n0.250000 0.860854 0.027750 O\n0.250000 0.582932 0.607108 O\n0.750000 0.417068 0.392892 O\n0.750000 0.588950 0.046929 O\n0.250000 0.411050 0.953071 O\n0.906741 0.504509 0.758746 O\n0.406741 0.495491 0.241254 O\n0.093259 0.495491 0.241254 O\n0.593259 0.504509 0.758746 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-V",
"density": 2.711197627763871,
"density_atomic": 0.06872817213296936,
"volume": 552.9028172971175,
"volume_molar": 8.762259453588959,
"formula_full": "V4 Cu2 P4 O28",
"formula_reduced": "V2Cu(PO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -266.98788173,
"energy_per_atom": -7.02599688763158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.95188173,
"band_gap": 0.2203,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.052000Z",
"spacegroup": 11
},
{
"id": "mp-755768",
"created_at": "2022-09-04T14:42:21.969559Z",
"structure_string": "V6 O8 F4\n1.0\n4.694135 0.000000 0.000000\n0.278366 5.626892 0.000000\n0.376767 0.570708 7.633932\nV O F\n6 8 4\ndirect\n0.495277 0.829414 0.666063 V\n0.524275 0.518358 0.008062 V\n0.518311 0.181732 0.337411 V\n0.994702 0.326718 0.658893 V\n0.969940 0.652098 0.326499 V\n0.993784 0.991851 0.004198 V\n0.806250 0.373529 0.433279 O\n0.799540 0.701560 0.104958 O\n0.697822 0.210423 0.096553 O\n0.690078 0.525689 0.776947 O\n0.713952 0.859018 0.432376 O\n0.307916 0.129453 0.567814 O\n0.297640 0.483899 0.224877 O\n0.302459 0.797983 0.900859 O\n0.803019 0.027223 0.766397 F\n0.198915 0.965723 0.236107 F\n0.193096 0.295282 0.898087 F\n0.193027 0.630048 0.560623 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.19699351846616,
"density_atomic": 0.08926887526729768,
"volume": 201.63802832849214,
"volume_molar": 6.746069939794707,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -150.35477212,
"energy_per_atom": -8.353042895555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.81077212,
"band_gap": 0.2160999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.275000Z",
"spacegroup": 1
}
]
}