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=-updated_at&page=11489",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11487",
"results": [
{
"id": "mp-5129",
"created_at": "2022-09-04T14:39:12.515452Z",
"structure_string": "Y1 Co2 Si2\n1.0\n-1.941234 1.941234 4.886342\n1.941234 -1.941234 4.886342\n1.941234 1.941234 -4.886342\nY Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628527 0.628527 0.000000 Si\n0.371473 0.371473 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Co",
"Si"
],
"chemical_system": "Co-Si-Y",
"density": 5.928044803325622,
"density_atomic": 0.06788446101438166,
"volume": 73.65455842598095,
"volume_molar": 8.871162369138027,
"formula_full": "Y1 Co2 Si2",
"formula_reduced": "Y(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -35.54864366,
"energy_per_atom": -7.109728732000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.69064366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.304000Z",
"spacegroup": 139
},
{
"id": "mp-1097471",
"created_at": "2022-09-04T14:39:27.044000Z",
"structure_string": "Zr1 V1 Tc2\n1.0\n-4.500936 5.478731 7.861010\n4.500936 -5.478731 7.861010\n4.500936 5.478731 -7.861010\nZr V Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 V\n0.000000 0.240606 0.240606 Tc\n0.000000 0.759394 0.759394 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"V",
"Tc"
],
"chemical_system": "Tc-V-Zr",
"density": 0.7241978656797181,
"density_atomic": 0.005158682936872012,
"volume": 775.3917131463436,
"volume_molar": 116.73795101762059,
"formula_full": "Zr1 V1 Tc2",
"formula_reduced": "ZrVTc2",
"formula_anonymous": "ABC2",
"energy": -23.94952636,
"energy_per_atom": -5.98738159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.94952636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6468411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.301000Z",
"spacegroup": 71
},
{
"id": "mp-560490",
"created_at": "2022-09-04T14:39:27.897105Z",
"structure_string": "La4 C4 N8 O2\n1.0\n3.140363 6.788993 0.000000\n-3.140363 6.788993 0.000000\n0.000000 1.562971 5.938443\nLa C N O\n4 4 8 2\ndirect\n0.315304 0.885229 0.424517 La\n0.114771 0.684696 0.075483 La\n0.684696 0.114771 0.575483 La\n0.885229 0.315304 0.924517 La\n0.878762 0.426371 0.388524 C\n0.426371 0.878762 0.888524 C\n0.573629 0.121238 0.111476 C\n0.121238 0.573629 0.611476 C\n0.474967 0.709362 0.031012 N\n0.525033 0.290638 0.968988 N\n0.950197 0.632867 0.753549 N\n0.709362 0.474967 0.531012 N\n0.049803 0.367133 0.246451 N\n0.367133 0.049803 0.746451 N\n0.290638 0.525033 0.468988 N\n0.632867 0.950197 0.253549 N\n0.026101 0.973899 0.750000 O\n0.973899 0.026101 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"La",
"C",
"N",
"O"
],
"chemical_system": "C-La-N-O",
"density": 4.903414399921589,
"density_atomic": 0.0710861026687501,
"volume": 253.21405062642316,
"volume_molar": 8.471614751567147,
"formula_full": "La4 C4 N8 O2",
"formula_reduced": "La2C2N4O",
"formula_anonymous": "AB2C2D4",
"energy": -160.81869296,
"energy_per_atom": -8.934371831111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.55669296,
"band_gap": 3.0946000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.300000Z",
"spacegroup": 15
},
{
"id": "mp-505717",
"created_at": "2022-09-04T14:39:23.111979Z",
"structure_string": "Li2 V12 O26\n1.0\n1.881090 11.219191 0.000000\n-1.881090 11.219191 0.000000\n0.000000 4.227716 11.241397\nLi V O\n2 12 26\ndirect\n0.815296 0.815296 0.759842 Li\n0.184704 0.184704 0.240158 Li\n0.774960 0.774960 0.074527 V\n0.225040 0.225040 0.925473 V\n0.247974 0.247974 0.604706 V\n0.752026 0.752026 0.395294 V\n0.948157 0.948157 0.963502 V\n0.051843 0.051843 0.036498 V\n0.429291 0.429291 0.483130 V\n0.570709 0.570709 0.516870 V\n0.927300 0.927300 0.287013 V\n0.072700 0.072700 0.712987 V\n0.435800 0.435800 0.773954 V\n0.564200 0.564200 0.226046 V\n0.752856 0.752856 0.927103 O\n0.247144 0.247144 0.072897 O\n0.248542 0.248542 0.437522 O\n0.751458 0.751458 0.562478 O\n0.938826 0.938826 0.443406 O\n0.061174 0.061174 0.556594 O\n0.446870 0.446870 0.933662 O\n0.553130 0.553130 0.066338 O\n0.957841 0.957841 0.786926 O\n0.042159 0.042159 0.213074 O\n0.449510 0.449510 0.304111 O\n0.550490 0.550490 0.695889 O\n0.749149 0.749149 0.248446 O\n0.250851 0.250851 0.751554 O\n0.855157 0.855157 0.026351 O\n0.144843 0.144843 0.973649 O\n0.349295 0.349295 0.547916 O\n0.650705 0.650705 0.452084 O\n0.846880 0.846880 0.327785 O\n0.153120 0.153120 0.672215 O\n0.356459 0.356459 0.806272 O\n0.643541 0.643541 0.193728 O\n0.955657 0.955657 0.110148 O\n0.044343 0.044343 0.889852 O\n0.458070 0.458070 0.601883 O\n0.541930 0.541930 0.398117 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.6437368932303107,
"density_atomic": 0.08430213891685535,
"volume": 474.4838092358581,
"volume_molar": 7.143520718898314,
"formula_full": "Li2 V12 O26",
"formula_reduced": "LiV6O13",
"formula_anonymous": "AB6C13",
"energy": -337.97021473,
"energy_per_atom": -8.44925536825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.70821473,
"band_gap": 0.4809000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.300000Z",
"spacegroup": 12
},
{
"id": "mp-567944",
"created_at": "2022-09-04T14:39:16.612260Z",
"structure_string": "B8 Cl8\n1.0\n8.690726 0.000000 0.000000\n0.000000 8.690726 0.000000\n0.000000 0.000000 5.880046\nB Cl\n8 8\ndirect\n0.902816 0.000000 0.398372 B\n0.500000 0.402816 0.898372 B\n0.500000 0.597184 0.898372 B\n0.000000 0.097184 0.601628 B\n0.000000 0.902816 0.601628 B\n0.097184 0.000000 0.398372 B\n0.402816 0.500000 0.101628 B\n0.597184 0.500000 0.101628 B\n0.000000 0.258837 0.772064 Cl\n0.758837 0.500000 0.272064 Cl\n0.241163 0.500000 0.272064 Cl\n0.500000 0.758837 0.727936 Cl\n0.500000 0.241163 0.727936 Cl\n0.000000 0.741163 0.772064 Cl\n0.258837 0.000000 0.227936 Cl\n0.741163 0.000000 0.227936 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"B",
"Cl"
],
"chemical_system": "B-Cl",
"density": 1.3838512954123359,
"density_atomic": 0.03602692069324482,
"volume": 444.1123385546536,
"volume_molar": 16.715668850180617,
"formula_full": "B8 Cl8",
"formula_reduced": "BCl",
"formula_anonymous": "AB",
"energy": -79.01744479000001,
"energy_per_atom": -4.938590299375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.10544479,
"band_gap": 3.3203,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.300000Z",
"spacegroup": 137
},
{
"id": "mp-1200816",
"created_at": "2022-09-04T14:39:05.642953Z",
"structure_string": "Gd12 Ga42 Co14\n1.0\n0.000000 0.000000 4.188987\n16.750687 0.000000 0.000000\n0.000000 16.750687 0.000000\nGd Ga Co\n12 42 14\ndirect\n0.500000 0.107871 0.607871 Gd\n0.500000 0.892129 0.392129 Gd\n0.500000 0.392129 0.107871 Gd\n0.500000 0.607871 0.892129 Gd\n-0.000000 0.658032 0.587088 Gd\n0.000000 0.341968 0.412912 Gd\n-0.000000 0.841968 0.087088 Gd\n0.000000 0.158032 0.912912 Gd\n-0.000000 0.587088 0.341968 Gd\n0.000000 0.412912 0.658032 Gd\n0.000000 0.087088 0.158032 Gd\n-0.000000 0.912912 0.841968 Gd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n-0.000000 0.320089 0.820089 Ga\n0.000000 0.679911 0.179911 Ga\n-0.000000 0.179911 0.320089 Ga\n0.000000 0.820089 0.679911 Ga\n0.500000 0.426174 0.926174 Ga\n0.500000 0.573826 0.073826 Ga\n0.500000 0.073826 0.426174 Ga\n0.500000 0.926174 0.573826 Ga\n-0.000000 0.574700 0.757301 Ga\n0.000000 0.425300 0.242699 Ga\n-0.000000 0.925300 0.257301 Ga\n0.000000 0.074700 0.742699 Ga\n0.000000 0.757301 0.425300 Ga\n-0.000000 0.242699 0.574700 Ga\n-0.000000 0.257301 0.074700 Ga\n0.000000 0.742699 0.925300 Ga\n0.500000 0.531920 0.610853 Ga\n0.500000 0.468080 0.389147 Ga\n0.500000 0.968080 0.110853 Ga\n0.500000 0.031920 0.889147 Ga\n0.500000 0.610853 0.468080 Ga\n0.500000 0.389147 0.531920 Ga\n0.500000 0.110853 0.031920 Ga\n0.500000 0.889147 0.968080 Ga\n0.500000 0.679484 0.709740 Ga\n0.500000 0.320516 0.290260 Ga\n0.500000 0.820516 0.209740 Ga\n0.500000 0.179484 0.790260 Ga\n0.500000 0.709740 0.320516 Ga\n0.500000 0.290260 0.679484 Ga\n0.500000 0.209740 0.179484 Ga\n0.500000 0.790260 0.820516 Ga\n0.500000 0.772074 0.543589 Ga\n0.500000 0.227926 0.456411 Ga\n0.500000 0.727926 0.043589 Ga\n0.500000 0.272074 0.956411 Ga\n0.500000 0.543589 0.227926 Ga\n0.500000 0.456411 0.772074 Ga\n0.500000 0.043589 0.272074 Ga\n0.500000 0.956411 0.727926 Ga\n0.000000 0.218466 0.718466 Co\n-0.000000 0.781534 0.281534 Co\n0.000000 0.281534 0.218466 Co\n-0.000000 0.718466 0.781534 Co\n-0.000000 0.963330 0.648014 Co\n0.000000 0.036670 0.351986 Co\n-0.000000 0.536670 0.148014 Co\n0.000000 0.463330 0.851986 Co\n-0.000000 0.648014 0.036670 Co\n0.000000 0.351986 0.963330 Co\n0.000000 0.148014 0.463330 Co\n-0.000000 0.851986 0.536670 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 0.000000 Co\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Gd",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Gd",
"density": 7.968693223238625,
"density_atomic": 0.05785416808146096,
"volume": 1175.3690746058833,
"volume_molar": 10.409173547393488,
"formula_full": "Gd12 Ga42 Co14",
"formula_reduced": "Gd6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -427.67247492,
"energy_per_atom": -6.289301101764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.67247492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 86.5470872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.299000Z",
"spacegroup": 127
},
{
"id": "mp-1026803",
"created_at": "2022-09-04T14:39:14.501341Z",
"structure_string": "Li1 Mg14 Cd1\n1.0\n6.369216 -0.003977 0.000000\n-3.188053 5.521868 0.000000\n0.000000 0.000000 10.298378\nLi Mg Cd\n1 14 1\ndirect\n0.165245 0.332622 0.125000 Li\n0.167188 0.333593 0.625000 Mg\n0.168874 0.834437 0.625000 Mg\n0.668407 0.331466 0.125000 Mg\n0.666656 0.332901 0.625000 Mg\n0.668407 0.836940 0.125000 Mg\n0.666656 0.833755 0.625000 Mg\n0.330734 0.165879 0.371571 Mg\n0.330734 0.165879 0.878428 Mg\n0.330734 0.664856 0.371571 Mg\n0.330734 0.664856 0.878428 Mg\n0.833772 0.166887 0.375587 Mg\n0.833772 0.166887 0.874413 Mg\n0.834961 0.667481 0.373309 Mg\n0.834961 0.667481 0.876691 Mg\n0.168166 0.834082 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Cd"
],
"chemical_system": "Cd-Li-Mg",
"density": 2.1079760481841556,
"density_atomic": 0.04419119532227957,
"volume": 362.06307349947133,
"volume_molar": 13.627467453825265,
"formula_full": "Li1 Mg14 Cd1",
"formula_reduced": "LiMg14Cd",
"formula_anonymous": "ABC14",
"energy": -25.63438405,
"energy_per_atom": -1.602149003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.63438405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.299000Z",
"spacegroup": 38
},
{
"id": "mp-1111147",
"created_at": "2022-09-04T14:39:25.848567Z",
"structure_string": "K2 Li1 Ni1 F6\n1.0\n5.673214 0.000000 0.000000\n2.836607 4.913147 0.000000\n2.836607 1.637716 4.632159\nK Li Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ni\n0.238096 0.761904 0.238096 F\n0.761904 0.761904 0.238096 F\n0.761904 0.238096 0.761904 F\n0.761904 0.238096 0.238096 F\n0.238096 0.761904 0.761904 F\n0.238096 0.238096 0.761904 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ni",
"F"
],
"chemical_system": "F-K-Li-Ni",
"density": 3.3158563648269297,
"density_atomic": 0.07745110486859964,
"volume": 129.11371654369023,
"volume_molar": 7.775409750728433,
"formula_full": "K2 Li1 Ni1 F6",
"formula_reduced": "K2LiNiF6",
"formula_anonymous": "ABC2D6",
"energy": -47.84553298,
"energy_per_atom": -4.7845532980000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.53253298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.298000Z",
"spacegroup": 225
},
{
"id": "mp-1025442",
"created_at": "2022-09-04T14:39:13.085969Z",
"structure_string": "Ir2 I6\n1.0\n6.020117 3.478077 0.000000\n-6.020117 3.478077 0.000000\n0.000000 2.135990 7.160833\nIr I\n2 6\ndirect\n0.833316 0.166684 0.000000 Ir\n0.166684 0.833316 0.000000 Ir\n0.436281 0.079633 0.207971 I\n0.563719 0.920367 0.792029 I\n0.920367 0.563719 0.792029 I\n0.079633 0.436281 0.207971 I\n0.792279 0.792279 0.207983 I\n0.207721 0.207721 0.792017 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ir",
"I"
],
"chemical_system": "I-Ir",
"density": 6.345170581534981,
"density_atomic": 0.026677941847366618,
"volume": 299.87320782730023,
"volume_molar": 22.5734833461092,
"formula_full": "Ir2 I6",
"formula_reduced": "IrI3",
"formula_anonymous": "AB3",
"energy": -30.34870157,
"energy_per_atom": -3.79358769625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.07470157,
"band_gap": 1.3846999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.296000Z",
"spacegroup": 12
},
{
"id": "mp-1386773",
"created_at": "2022-09-04T14:39:39.019662Z",
"structure_string": "Al2 Co2 O6\n1.0\n1.575882 -2.729508 0.000000\n1.575882 2.729508 0.000000\n0.000000 0.000000 11.266135\nAl Co O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.333333 0.666667 0.421854 O\n0.666667 0.333333 0.921854 O\n0.666667 0.333333 0.578146 O\n0.333333 0.666667 0.078146 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.588688787346288,
"density_atomic": 0.1031779718653803,
"volume": 96.91991245037583,
"volume_molar": 5.8366535522303975,
"formula_full": "Al2 Co2 O6",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -72.29388904,
"energy_per_atom": -7.2293889039999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.89588904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6299455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.296000Z",
"spacegroup": 194
},
{
"id": "mp-556122",
"created_at": "2022-09-04T14:39:22.058066Z",
"structure_string": "Ba4 Ca4 P16 O48\n1.0\n9.387506 0.000000 0.000000\n0.000000 7.355968 0.000000\n0.000000 7.079773 15.426048\nBa Ca P O\n4 4 16 48\ndirect\n0.891947 0.146805 0.367044 Ba\n0.391947 0.853195 0.132956 Ba\n0.108053 0.853195 0.632956 Ba\n0.608053 0.146805 0.867044 Ba\n0.764493 0.653512 0.844823 Ca\n0.235507 0.346488 0.155177 Ca\n0.264493 0.346488 0.655177 Ca\n0.735507 0.653512 0.344823 Ca\n0.519548 0.693891 0.672748 P\n0.101488 0.915993 0.822566 P\n0.980452 0.693891 0.172748 P\n0.898512 0.084007 0.177434 P\n0.480452 0.306109 0.327252 P\n0.337592 0.687843 0.939109 P\n0.748250 0.720117 0.043368 P\n0.019548 0.306109 0.827252 P\n0.398512 0.915993 0.322566 P\n0.662408 0.312157 0.060891 P\n0.251750 0.279883 0.956632 P\n0.837592 0.312157 0.560891 P\n0.601488 0.084007 0.677434 P\n0.162408 0.687843 0.439109 P\n0.248250 0.279883 0.456632 P\n0.751750 0.720117 0.543368 P\n0.499763 0.226182 0.691407 O\n0.225424 0.217370 0.051864 O\n0.903415 0.698060 0.087087 O\n0.684925 0.197897 0.587691 O\n0.394040 0.421335 0.247191 O\n0.686313 0.496049 0.089062 O\n0.105960 0.421335 0.747191 O\n0.500237 0.773818 0.308593 O\n0.813687 0.496049 0.589062 O\n0.652570 0.854115 0.066396 O\n0.313687 0.503951 0.910938 O\n0.988885 0.927725 0.153863 O\n0.868425 0.367824 0.832014 O\n0.657550 0.386773 0.963541 O\n0.274576 0.217370 0.551864 O\n0.605960 0.578665 0.752809 O\n0.725424 0.782630 0.448136 O\n0.315075 0.802103 0.412309 O\n0.157550 0.613227 0.536459 O\n0.000237 0.226182 0.191407 O\n0.631575 0.367824 0.332014 O\n0.847430 0.854115 0.566396 O\n0.131575 0.632176 0.167986 O\n0.457655 0.809480 0.885708 O\n0.202805 0.020532 0.748564 O\n0.542345 0.190520 0.114292 O\n0.342450 0.613227 0.036459 O\n0.403415 0.301940 0.412913 O\n0.894040 0.578665 0.252809 O\n0.596585 0.698060 0.587087 O\n0.297195 0.020532 0.248564 O\n0.815075 0.197897 0.087691 O\n0.797195 0.979468 0.251436 O\n0.702805 0.979468 0.751436 O\n0.511115 0.927725 0.653863 O\n0.042345 0.809480 0.385708 O\n0.152570 0.145885 0.433604 O\n0.774576 0.782630 0.948136 O\n0.488885 0.072275 0.346137 O\n0.011115 0.072275 0.846137 O\n0.184925 0.802103 0.912309 O\n0.842450 0.386773 0.463541 O\n0.999763 0.773818 0.808593 O\n0.096585 0.301940 0.912913 O\n0.368425 0.632176 0.667986 O\n0.186313 0.503951 0.410938 O\n0.957655 0.190520 0.614292 O\n0.347430 0.145885 0.933604 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P",
"density": 3.07587845729179,
"density_atomic": 0.06759082683143901,
"volume": 1065.2333071698736,
"volume_molar": 8.909701275024023,
"formula_full": "Ba4 Ca4 P16 O48",
"formula_reduced": "BaCa(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -555.28770237,
"energy_per_atom": -7.712329199583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.31170237,
"band_gap": 5.7468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.294000Z",
"spacegroup": 14
},
{
"id": "mp-1177690",
"created_at": "2022-09-04T14:39:36.775058Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n4.978185 0.000000 0.000000\n-0.703417 8.634560 0.000000\n-0.044988 -0.041424 12.944646\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.232227 0.111145 0.127304 Li\n0.227937 0.111721 0.631017 Li\n0.743772 0.274590 0.517569 Li\n0.736256 0.276987 0.242435 Li\n0.761142 0.280859 0.733962 Li\n0.227899 0.355408 0.868402 Li\n0.248473 0.718362 0.980935 Li\n0.254560 0.724932 0.267203 Li\n0.261838 0.728542 0.490307 Li\n0.257498 0.721795 0.762228 Li\n0.770234 0.892232 0.379152 Li\n0.770597 0.890819 0.868155 Li\n0.758450 0.250361 0.987132 Cr\n0.203797 0.333248 0.375832 Cr\n0.791778 0.664909 0.126297 Cr\n0.796540 0.664873 0.625176 Cr\n0.269032 0.412330 0.126412 P\n0.276438 0.409272 0.627062 P\n0.722409 0.589039 0.375637 P\n0.717379 0.584597 0.874963 P\n0.295904 0.031505 0.373067 C\n0.290615 0.036768 0.881350 C\n0.705122 0.967263 0.625730 C\n0.709503 0.966503 0.121336 C\n0.038766 0.059511 0.881986 O\n0.043981 0.054450 0.373055 O\n0.626886 0.107434 0.113138 O\n0.621433 0.105541 0.626329 O\n0.474034 0.151956 0.370269 O\n0.470290 0.155891 0.883850 O\n0.161920 0.312358 0.531772 O\n0.158471 0.316994 0.031074 O\n0.153702 0.311908 0.218943 O\n0.167075 0.311906 0.719474 O\n0.812560 0.422435 0.375556 O\n0.817227 0.419470 0.872193 O\n0.589873 0.419115 0.624571 O\n0.581237 0.419097 0.129228 O\n0.410430 0.581133 0.375549 O\n0.406556 0.574668 0.874419 O\n0.181917 0.579747 0.127418 O\n0.186713 0.577065 0.626255 O\n0.838769 0.688254 0.468699 O\n0.836921 0.687830 0.282678 O\n0.832781 0.685052 0.782766 O\n0.831574 0.682865 0.968957 O\n0.530758 0.849662 0.128188 O\n0.529319 0.845503 0.624172 O\n0.377100 0.892652 0.375753 O\n0.371059 0.896920 0.875878 O\n0.961416 0.946716 0.122130 O\n0.957829 0.945806 0.627037 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.7193190833646117,
"density_atomic": 0.09345486659504182,
"volume": 556.418321427028,
"volume_molar": 6.443902794377859,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.73882972,
"energy_per_atom": -7.3603621100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.50682972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9984383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.294000Z",
"spacegroup": 1
}
]
}