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=-formation_energy&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=4",
"results": [
{
"id": "mp-777330",
"created_at": "2022-09-04T14:46:26.215581Z",
"structure_string": "Li4 V2 Fe3 Co3 O16\n1.0\n5.770697 0.012147 -0.065305\n-2.874843 4.978209 0.000463\n-0.104487 -0.059381 9.390232\nLi V Fe Co O\n4 2 3 3 16\ndirect\n0.329367 0.664603 0.899360 Li\n0.009701 0.004895 0.993248 Li\n0.012483 0.006169 0.492186 Li\n0.667175 0.333655 0.393486 Li\n0.332255 0.666214 0.499614 V\n0.664371 0.332083 0.003066 V\n0.645276 0.822702 0.222528 Fe\n0.824798 0.644561 0.719991 Fe\n0.825419 0.180430 0.719772 Fe\n0.176553 0.831675 0.213330 Co\n0.176582 0.344826 0.213368 Co\n0.348567 0.174562 0.713615 Co\n0.180332 0.832136 0.593323 O\n0.050597 0.525229 0.332358 O\n0.325465 0.662801 0.107308 O\n0.008609 0.004285 0.299978 O\n0.007822 0.004462 0.797276 O\n0.180215 0.348031 0.593322 O\n0.467994 0.960428 0.344612 O\n0.467883 0.507642 0.344594 O\n0.343059 0.171538 0.101539 O\n0.655463 0.828070 0.583684 O\n0.508979 0.467344 0.844870 O\n0.508851 0.041622 0.844827 O\n0.660194 0.329510 0.602161 O\n0.831219 0.655020 0.090650 O\n0.959666 0.479723 0.853054 O\n0.831106 0.176086 0.090718 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O-V",
"density": 4.488717494992377,
"density_atomic": 0.10368716830820396,
"volume": 270.04305794880673,
"volume_molar": 5.807990379387682,
"formula_full": "Li4 V2 Fe3 Co3 O16",
"formula_reduced": "Li4V2Fe3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -203.68575458,
"energy_per_atom": -7.274491235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.61175458,
"band_gap": 1.1416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0001863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.324000Z",
"spacegroup": 8
},
{
"id": "mp-977555",
"created_at": "2022-09-04T14:46:26.219136Z",
"structure_string": "Mg1 Nb1 Rh2\n1.0\n0.000000 3.158793 3.158793\n3.158793 0.000000 3.158793\n3.158793 3.158793 0.000000\nMg Nb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Rh"
],
"chemical_system": "Mg-Nb-Rh",
"density": 8.509189855489728,
"density_atomic": 0.06345509445015156,
"volume": 63.03670390314022,
"volume_molar": 9.490397598778797,
"formula_full": "Mg1 Nb1 Rh2",
"formula_reduced": "MgNbRh2",
"formula_anonymous": "ABC2",
"energy": -28.3905979,
"energy_per_atom": -7.097649475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.3905979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.072000Z",
"spacegroup": 225
},
{
"id": "mp-752969",
"created_at": "2022-09-04T14:46:26.226376Z",
"structure_string": "Li2 Ti1 Cr1 O4\n1.0\n5.222520 -0.002274 -0.001985\n8.776049 5.649915 -0.013743\n8.775783 4.109513 2.508965\nLi Ti Cr O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Ti\n0.500002 0.499999 0.500000 Cr\n0.250238 0.000036 0.239838 O\n0.243176 0.500166 0.244634 O\n0.749761 0.999965 0.760162 O\n0.756824 0.499835 0.755366 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.9668581643851937,
"density_atomic": 0.10752161748027177,
"volume": 74.40364261138326,
"volume_molar": 5.600865110781049,
"formula_full": "Li2 Ti1 Cr1 O4",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
"energy": -62.37299554,
"energy_per_atom": -7.7966244425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.62599554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9954776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.377000Z",
"spacegroup": 10
},
{
"id": "mp-541735",
"created_at": "2022-09-04T14:46:26.232032Z",
"structure_string": "K8 Ti6 S28\n1.0\n4.053249 10.652307 0.000000\n-4.053249 10.652307 0.000000\n0.000000 5.208139 12.203301\nK Ti S\n8 6 28\ndirect\n0.024008 0.379055 0.887177 K\n0.620945 0.975992 0.612823 K\n0.975992 0.620945 0.112823 K\n0.379055 0.024008 0.387177 K\n0.189575 0.669458 0.647325 K\n0.330542 0.810425 0.852675 K\n0.810425 0.330542 0.352675 K\n0.669458 0.189575 0.147325 K\n0.922136 0.412595 0.583901 Ti\n0.587405 0.077864 0.916099 Ti\n0.077864 0.587405 0.416099 Ti\n0.412595 0.922136 0.083901 Ti\n0.763360 0.236640 0.750000 Ti\n0.236640 0.763360 0.250000 Ti\n0.988499 0.568608 0.602356 S\n0.431392 0.011501 0.897644 S\n0.011501 0.431392 0.397644 S\n0.568608 0.988499 0.102356 S\n0.658943 0.480114 0.581108 S\n0.519886 0.341057 0.918892 S\n0.341057 0.519886 0.418892 S\n0.480114 0.658943 0.081108 S\n0.756100 0.434351 0.790974 S\n0.565649 0.243900 0.709026 S\n0.243900 0.565649 0.209026 S\n0.434351 0.756100 0.290974 S\n0.070834 0.100753 0.631246 S\n0.899247 0.929166 0.868754 S\n0.929166 0.899247 0.368754 S\n0.100753 0.070834 0.131246 S\n0.882677 0.193315 0.896303 S\n0.806685 0.117323 0.603697 S\n0.117323 0.806685 0.103697 S\n0.193315 0.882677 0.396303 S\n0.845496 0.810180 0.834910 S\n0.189820 0.154504 0.665090 S\n0.154504 0.189820 0.165090 S\n0.810180 0.845496 0.334910 S\n0.307119 0.400085 0.898410 S\n0.599915 0.692881 0.601590 S\n0.692881 0.599915 0.101590 S\n0.400085 0.307119 0.398410 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"K",
"Ti",
"S"
],
"chemical_system": "K-S-Ti",
"density": 2.3602123669248365,
"density_atomic": 0.03985611953338579,
"volume": 1053.7904967095046,
"volume_molar": 15.109701673178462,
"formula_full": "K8 Ti6 S28",
"formula_reduced": "K4Ti3S14",
"formula_anonymous": "A3B4C14",
"energy": -227.97707783,
"energy_per_atom": -5.4280256626190475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.89307783,
"band_gap": 1.2064,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.381000Z",
"spacegroup": 15
},
{
"id": "mp-1228107",
"created_at": "2022-09-04T14:46:26.241931Z",
"structure_string": "Ba6 Mn2 Zn1 Cl6 F12\n1.0\n5.121723 -8.871085 0.000000\n5.121723 8.871085 0.000000\n0.000000 0.000000 5.930763\nBa Mn Zn Cl F\n6 2 1 6 12\ndirect\n0.402727 0.091696 0.749944 Ba\n0.688970 0.597273 0.749944 Ba\n0.908304 0.311030 0.749944 Ba\n0.597273 0.908304 0.250056 Ba\n0.311030 0.402727 0.250056 Ba\n0.091696 0.688970 0.250056 Ba\n0.666667 0.333333 0.249230 Mn\n0.333333 0.666667 0.750770 Mn\n0.000000 0.000000 0.000000 Zn\n0.222279 0.049068 0.235030 Cl\n0.826789 0.777721 0.235030 Cl\n0.950932 0.173211 0.235030 Cl\n0.777721 0.950932 0.764970 Cl\n0.173211 0.222279 0.764970 Cl\n0.049068 0.826789 0.764970 Cl\n0.519493 0.358808 0.013311 F\n0.839315 0.480507 0.013311 F\n0.641192 0.160685 0.013311 F\n0.481796 0.642371 0.513465 F\n0.160575 0.518204 0.513465 F\n0.357629 0.839425 0.513465 F\n0.480507 0.641192 0.986689 F\n0.160685 0.519493 0.986689 F\n0.358808 0.839315 0.986689 F\n0.518204 0.357629 0.486535 F\n0.839425 0.481796 0.486535 F\n0.642371 0.160575 0.486535 F\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Ba",
"Mn",
"Zn",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-F-Mn-Zn",
"density": 4.436718650217839,
"density_atomic": 0.050099151646782386,
"volume": 538.9312815186976,
"volume_molar": 12.02044458249179,
"formula_full": "Ba6 Mn2 Zn1 Cl6 F12",
"formula_reduced": "Ba6Mn2Zn(ClF2)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -155.86403287,
"energy_per_atom": -5.772741958148147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.30003287,
"band_gap": 2.9227000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9990492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.595000Z",
"spacegroup": 147
},
{
"id": "mp-1037606",
"created_at": "2022-09-04T14:46:26.247814Z",
"structure_string": "Mg30 Fe1 Si1 O32\n1.0\n8.559958 0.000000 0.000000\n0.000000 8.559958 0.000000\n0.000000 0.000000 8.543386\nMg Fe Si O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248655 0.248655 0.000000 Mg\n0.751345 0.248655 0.000000 Mg\n0.248655 0.751345 0.000000 Mg\n0.751345 0.751345 0.000000 Mg\n0.250107 0.250107 0.500000 Mg\n0.749893 0.250107 0.500000 Mg\n0.250107 0.749893 0.500000 Mg\n0.749893 0.749893 0.500000 Mg\n0.251229 0.000000 0.250107 Mg\n0.748771 0.000000 0.250107 Mg\n0.248889 0.500000 0.250920 Mg\n0.751111 0.500000 0.250920 Mg\n0.251229 0.000000 0.749893 Mg\n0.748771 0.000000 0.749893 Mg\n0.248889 0.500000 0.749080 Mg\n0.751111 0.500000 0.749080 Mg\n0.000000 0.251229 0.250107 Mg\n0.500000 0.248889 0.250920 Mg\n0.000000 0.748771 0.250107 Mg\n0.500000 0.751111 0.250920 Mg\n0.000000 0.251229 0.749893 Mg\n0.500000 0.248889 0.749080 Mg\n0.000000 0.748771 0.749893 Mg\n0.500000 0.751111 0.749080 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.251352 O\n0.500000 0.000000 0.251719 O\n0.000000 0.500000 0.251719 O\n0.500000 0.500000 0.259737 O\n0.000000 0.000000 0.748648 O\n0.500000 0.000000 0.748281 O\n0.000000 0.500000 0.748281 O\n0.500000 0.500000 0.740263 O\n0.250115 0.250115 0.249541 O\n0.749885 0.250115 0.249541 O\n0.250115 0.749885 0.249541 O\n0.749885 0.749885 0.249541 O\n0.250115 0.250115 0.750459 O\n0.749885 0.250115 0.750459 O\n0.250115 0.749885 0.750459 O\n0.749885 0.749885 0.750459 O\n0.254713 0.000000 0.000000 O\n0.745287 0.000000 0.000000 O\n0.241101 0.500000 0.000000 O\n0.758899 0.500000 0.000000 O\n0.249679 0.000000 0.500000 O\n0.750321 0.000000 0.500000 O\n0.248980 0.500000 0.500000 O\n0.751020 0.500000 0.500000 O\n0.000000 0.254713 0.000000 O\n0.500000 0.241101 0.000000 O\n0.000000 0.745287 0.000000 O\n0.500000 0.758899 0.000000 O\n0.000000 0.249679 0.500000 O\n0.500000 0.248980 0.500000 O\n0.000000 0.750321 0.500000 O\n0.500000 0.751020 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.514890267868284,
"density_atomic": 0.1022366658212565,
"volume": 625.9985053884011,
"volume_molar": 5.890392367185266,
"formula_full": "Mg30 Fe1 Si1 O32",
"formula_reduced": "Mg30FeSiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.12510141,
"energy_per_atom": -6.36132970953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.88510141,
"band_gap": 1.851399999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.633000Z",
"spacegroup": 123
},
{
"id": "mp-18908",
"created_at": "2022-09-04T14:46:26.253676Z",
"structure_string": "Sr8 Ni4 Te4 O24\n1.0\n3.238651 -4.660303 5.685338\n1.654800 4.636475 8.432717\n-6.542919 -4.660303 0.046311\nSr Ni Te O\n8 4 4 24\ndirect\n0.627016 0.250183 0.377199 Sr\n0.877016 0.750183 0.627199 Sr\n0.127016 0.250183 0.877199 Sr\n0.377016 0.750183 0.127199 Sr\n0.872984 0.749817 0.122801 Sr\n0.122984 0.249817 0.372801 Sr\n0.372984 0.749817 0.622801 Sr\n0.622984 0.249817 0.872801 Sr\n0.750000 0.500000 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.250000 0.500000 0.750000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Te\n0.750000 0.500000 0.750000 Te\n0.000000 0.000000 0.000000 Te\n0.250000 0.500000 0.250000 Te\n0.651659 0.759564 0.411223 O\n0.901659 0.259564 0.661223 O\n0.151659 0.759564 0.911223 O\n0.401659 0.259564 0.161223 O\n0.848341 0.240436 0.088777 O\n0.098341 0.740436 0.338777 O\n0.348341 0.240436 0.588777 O\n0.598341 0.740436 0.838777 O\n0.768847 0.465990 0.492376 O\n0.018847 0.965990 0.742376 O\n0.268847 0.465990 0.992376 O\n0.518847 0.965990 0.242376 O\n0.473614 0.534010 0.265164 O\n0.723614 0.034010 0.515164 O\n0.973614 0.534010 0.765164 O\n0.223614 0.034010 0.015164 O\n0.731153 0.534010 0.007624 O\n0.981153 0.034010 0.257624 O\n0.231153 0.534010 0.507624 O\n0.481153 0.034010 0.757624 O\n0.026386 0.465990 0.234836 O\n0.276386 0.965990 0.484836 O\n0.526386 0.465990 0.734836 O\n0.776386 0.965990 0.984836 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Sr-Te",
"density": 5.911444500617833,
"density_atomic": 0.07780815782917515,
"volume": 514.0849123792196,
"volume_molar": 7.739729262349819,
"formula_full": "Sr8 Ni4 Te4 O24",
"formula_reduced": "Sr2NiTeO6",
"formula_anonymous": "ABC2D6",
"energy": -260.57649972,
"energy_per_atom": -6.514412493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.92449972000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.229000Z",
"spacegroup": 12
},
{
"id": "mp-1228889",
"created_at": "2022-09-04T14:46:26.264739Z",
"structure_string": "Ba8 Cd4 Ge40\n1.0\n7.793041 -7.795627 0.000000\n7.793041 7.795627 0.000000\n0.000000 0.000000 10.955655\nBa Cd Ge\n8 4 40\ndirect\n0.500435 0.999366 0.250000 Ba\n0.999366 0.500435 0.750000 Ba\n0.755247 0.503012 0.250000 Ba\n0.503012 0.755247 0.750000 Ba\n0.997354 0.997354 0.500000 Ba\n0.245105 0.502825 0.250000 Ba\n0.502825 0.245105 0.750000 Ba\n0.997354 0.997354 0.000000 Ba\n0.499799 0.499799 0.500000 Cd\n0.249573 0.000080 0.750000 Cd\n0.000080 0.249573 0.250000 Cd\n0.499799 0.499799 0.000000 Cd\n0.499883 0.698104 0.364500 Ge\n0.621221 0.000120 0.571424 Ge\n0.820741 0.879426 0.250000 Ge\n0.499863 0.302210 0.135545 Ge\n0.389167 0.000065 0.950510 Ge\n0.199785 0.110689 0.250000 Ge\n0.499863 0.302210 0.364455 Ge\n0.389167 0.000065 0.549490 Ge\n0.499883 0.698104 0.135500 Ge\n0.621221 0.000120 0.928576 Ge\n0.799706 0.110663 0.250000 Ge\n0.178627 0.879239 0.250000 Ge\n0.698104 0.499883 0.864500 Ge\n0.000120 0.621221 0.071424 Ge\n0.879426 0.820741 0.750000 Ge\n0.302210 0.499863 0.635545 Ge\n0.000065 0.389167 0.450510 Ge\n0.110689 0.199785 0.750000 Ge\n0.302210 0.499863 0.864455 Ge\n0.000065 0.389167 0.049490 Ge\n0.698104 0.499883 0.635500 Ge\n0.000120 0.621221 0.428576 Ge\n0.110663 0.799706 0.750000 Ge\n0.879239 0.178627 0.750000 Ge\n0.684943 0.820427 0.433045 Ge\n0.316706 0.184280 0.066619 Ge\n0.316706 0.184280 0.433381 Ge\n0.684943 0.820427 0.066955 Ge\n0.681780 0.180983 0.063436 Ge\n0.313797 0.817041 0.429923 Ge\n0.313797 0.817041 0.070077 Ge\n0.681780 0.180983 0.436564 Ge\n0.820427 0.684943 0.933045 Ge\n0.184280 0.316706 0.566619 Ge\n0.184280 0.316706 0.933381 Ge\n0.820427 0.684943 0.566955 Ge\n0.180983 0.681780 0.563436 Ge\n0.817041 0.313797 0.929923 Ge\n0.817041 0.313797 0.570077 Ge\n0.180983 0.681780 0.936564 Ge\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Ge"
],
"chemical_system": "Ba-Cd-Ge",
"density": 5.5559624708868665,
"density_atomic": 0.03906402490341141,
"volume": 1331.1480352721899,
"volume_molar": 15.41607854001264,
"formula_full": "Ba8 Cd4 Ge40",
"formula_reduced": "Ba2CdGe10",
"formula_anonymous": "AB2C10",
"energy": -212.48928041,
"energy_per_atom": -4.086332315576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.48928041,
"band_gap": 0.0598999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.990000Z",
"spacegroup": 40
},
{
"id": "mp-1112125",
"created_at": "2022-09-04T14:46:26.267586Z",
"structure_string": "Cs2 Rb1 In1 Cl6\n1.0\n0.000000 5.682925 5.682925\n5.682925 0.000000 5.682925\n5.682925 5.682925 0.000000\nCs Rb In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.775698 0.224302 0.224302 Cl\n0.224302 0.224302 0.775698 Cl\n0.224302 0.775698 0.775698 Cl\n0.224302 0.775698 0.224302 Cl\n0.775698 0.224302 0.775698 Cl\n0.775698 0.775698 0.224302 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-Cs-In-Rb",
"density": 3.0708214763424917,
"density_atomic": 0.027242956114876447,
"volume": 367.0673607457504,
"volume_molar": 22.105313148126076,
"formula_full": "Cs2 Rb1 In1 Cl6",
"formula_reduced": "Cs2RbInCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.91452628,
"energy_per_atom": -3.6914526279999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.23052628,
"band_gap": 3.6668,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.096000Z",
"spacegroup": 225
},
{
"id": "mp-773033",
"created_at": "2022-09-04T14:46:26.285087Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.735507 0.000000 0.000000\n-0.057792 8.815901 0.000000\n-0.066171 -0.316372 10.216907\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.254937 0.082839 0.121803 Na\n0.998634 0.259788 0.374222 Na\n0.002127 0.261510 0.873995 Na\n0.501325 0.261738 0.874671 Na\n0.502846 0.740918 0.125607 Na\n0.995774 0.740023 0.125744 Na\n0.501716 0.737652 0.623266 Na\n0.999519 0.737535 0.622681 Na\n0.254612 0.087196 0.622306 Li\n0.480090 0.273223 0.382659 Li\n0.742062 0.908522 0.377670 Li\n0.750116 0.910483 0.872557 Li\n0.747079 0.353515 0.111829 Fe\n0.747445 0.347128 0.605674 Fe\n0.249369 0.647676 0.385692 Fe\n0.251240 0.649721 0.890142 Fe\n0.252467 0.409529 0.149191 P\n0.250199 0.406267 0.643004 P\n0.743696 0.592437 0.351602 P\n0.751663 0.591914 0.852061 P\n0.748595 0.052957 0.138189 C\n0.749616 0.050034 0.636978 C\n0.258849 0.954487 0.372776 C\n0.250562 0.942722 0.858555 C\n0.275240 0.097707 0.351943 O\n0.248813 0.086883 0.841805 O\n0.749899 0.090124 0.015807 O\n0.750466 0.091195 0.515616 O\n0.744396 0.158467 0.230285 O\n0.746380 0.153638 0.731122 O\n0.064659 0.314013 0.110505 O\n0.434408 0.315880 0.102614 O\n0.062541 0.308166 0.606318 O\n0.429827 0.305393 0.598757 O\n0.263805 0.429603 0.302414 O\n0.729463 0.433952 0.413885 O\n0.256246 0.434584 0.794509 O\n0.754565 0.438537 0.920816 O\n0.248138 0.568304 0.088697 O\n0.744466 0.567787 0.199781 O\n0.251091 0.561165 0.576164 O\n0.750996 0.561435 0.701205 O\n0.567259 0.697748 0.391252 O\n0.932623 0.684713 0.394572 O\n0.567648 0.690615 0.891107 O\n0.935852 0.693316 0.891103 O\n0.248727 0.856262 0.273541 O\n0.251447 0.849148 0.758001 O\n0.251166 0.904320 0.490763 O\n0.251939 0.886374 0.975706 O\n0.751755 0.912048 0.171478 O\n0.751642 0.908808 0.667362 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8876077957768076,
"density_atomic": 0.08571304167651828,
"volume": 606.6754718173278,
"volume_molar": 7.025932859468002,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.2583621,
"energy_per_atom": -7.081891578846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.9983621,
"band_gap": 0.0024999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.997913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.255000Z",
"spacegroup": 1
},
{
"id": "mp-1173999",
"created_at": "2022-09-04T14:46:26.288515Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.910249 0.000000 0.000000\n0.000000 5.078817 0.000000\n0.000000 1.905855 9.491276\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.252424 0.259934 Li\n0.500000 0.261841 0.741533 Li\n0.000000 0.747576 0.740066 Li\n0.500000 0.738159 0.258467 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.357402 0.881621 O\n0.500000 0.331727 0.388182 O\n0.000000 0.890520 0.390716 O\n0.500000 0.895028 0.886545 O\n0.000000 0.109480 0.609284 O\n0.500000 0.104972 0.113455 O\n0.000000 0.642598 0.118379 O\n0.500000 0.668273 0.611818 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9712781466861946,
"density_atomic": 0.11405193733777616,
"volume": 140.28696375945293,
"volume_molar": 5.2801740159527775,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.60969165,
"energy_per_atom": -6.350605728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.16969165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0027267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.921000Z",
"spacegroup": 10
},
{
"id": "mp-1201705",
"created_at": "2022-09-04T14:46:26.067737Z",
"structure_string": "Ti12 Co12 Ge24\n1.0\n7.741528 0.000000 0.000000\n0.000000 8.831271 0.000000\n0.000000 0.000000 9.933367\nTi Co Ge\n12 12 24\ndirect\n0.740084 0.830706 0.046739 Ti\n0.740084 0.169294 0.953261 Ti\n0.259916 0.669294 0.546739 Ti\n0.259916 0.330706 0.453261 Ti\n0.259916 0.169294 0.953261 Ti\n0.259916 0.830706 0.046739 Ti\n0.740084 0.330706 0.453261 Ti\n0.740084 0.669294 0.546739 Ti\n0.500000 0.834206 0.318947 Ti\n0.500000 0.165794 0.681053 Ti\n0.500000 0.665794 0.818947 Ti\n0.500000 0.334206 0.181053 Ti\n0.748635 0.591697 0.250244 Co\n0.748635 0.408303 0.749756 Co\n0.251365 0.908303 0.750244 Co\n0.251365 0.091697 0.249756 Co\n0.251365 0.408303 0.749756 Co\n0.251365 0.591697 0.250244 Co\n0.748635 0.091697 0.249756 Co\n0.748635 0.908303 0.750244 Co\n0.744397 0.000000 0.500000 Co\n0.255603 0.500000 0.000000 Co\n0.255603 0.000000 0.500000 Co\n0.744397 0.500000 0.000000 Co\n0.838348 0.837881 0.318668 Ge\n0.838348 0.162119 0.681332 Ge\n0.161652 0.662119 0.818668 Ge\n0.161652 0.337881 0.181332 Ge\n0.161652 0.162119 0.681332 Ge\n0.161652 0.837881 0.318668 Ge\n0.838348 0.337881 0.181332 Ge\n0.838348 0.662119 0.818668 Ge\n0.500000 0.540104 0.379976 Ge\n0.500000 0.459896 0.620024 Ge\n0.500000 0.959896 0.879976 Ge\n0.500000 0.040104 0.120024 Ge\n0.000000 0.540359 0.379726 Ge\n0.000000 0.459641 0.620274 Ge\n0.000000 0.959641 0.879726 Ge\n0.000000 0.040359 0.120274 Ge\n0.500000 0.632187 0.099047 Ge\n0.500000 0.367813 0.900953 Ge\n0.500000 0.867813 0.599047 Ge\n0.500000 0.132187 0.400953 Ge\n0.000000 0.633415 0.094445 Ge\n0.000000 0.366585 0.905555 Ge\n0.000000 0.866585 0.594445 Ge\n0.000000 0.133415 0.405555 Ge\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Ti",
"density": 7.39643913011456,
"density_atomic": 0.07067972567970242,
"volume": 679.119783479642,
"volume_molar": 8.520322768781517,
"formula_full": "Ti12 Co12 Ge24",
"formula_reduced": "TiCoGe2",
"formula_anonymous": "ABC2",
"energy": -313.7059874,
"energy_per_atom": -6.5355414041666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.7059874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4626884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.499000Z",
"spacegroup": 55
}
]
}