HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10371",
"results": [
{
"id": "mp-803628",
"created_at": "2022-09-04T14:42:24.027545Z",
"structure_string": "Li8 Ti2 Co6 O16\n1.0\n-0.019681 3.047274 -5.082862\n3.469212 4.089033 2.563846\n6.838495 -4.095114 -2.525992\nLi Ti Co O\n8 2 6 16\ndirect\n0.500000 0.500000 0.000001 Li\n0.000003 0.999999 0.500000 Li\n0.249861 0.250323 0.248617 Li\n0.750144 0.749681 0.751379 Li\n0.252821 0.752745 0.749386 Li\n0.747180 0.247255 0.250613 Li\n0.000004 0.499998 0.000003 Li\n0.500002 0.000000 0.499997 Li\n0.000023 0.000034 0.999982 Ti\n0.499968 0.499960 0.500029 Ti\n0.252400 0.750743 0.249674 Co\n0.747596 0.249253 0.750327 Co\n0.499998 0.000016 0.000011 Co\n0.247254 0.251062 0.748744 Co\n0.752745 0.748940 0.251252 Co\n0.000021 0.499990 0.500002 Co\n0.017582 0.519645 0.265299 O\n0.508234 0.021419 0.768013 O\n0.491781 0.978574 0.231980 O\n0.982392 0.480375 0.734701 O\n0.254273 0.774916 0.999915 O\n0.736868 0.263301 0.501497 O\n0.263134 0.736696 0.498475 O\n0.745724 0.225079 0.000103 O\n0.254941 0.266597 0.500725 O\n0.769553 0.758204 0.003538 O\n0.496841 0.504194 0.263090 O\n0.993185 0.005016 0.762827 O\n0.230442 0.241785 0.996477 O\n0.745058 0.733410 0.499258 O\n0.006802 0.994995 0.237179 O\n0.503168 0.495794 0.736906 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.2904944987815234,
"density_atomic": 0.10866965523105973,
"volume": 294.4704290444259,
"volume_molar": 5.5416949167597656,
"formula_full": "Li8 Ti2 Co6 O16",
"formula_reduced": "Li4TiCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -219.22442402,
"energy_per_atom": -6.850763250625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.40442402,
"band_gap": 0.0263999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.356000Z",
"spacegroup": 2
},
{
"id": "mp-1203990",
"created_at": "2022-09-04T14:42:24.058439Z",
"structure_string": "Cr2 H40 N4 O12 F10\n1.0\n3.513097 -6.084862 0.000000\n3.513097 6.084862 0.000000\n0.000000 0.000000 13.497569\nCr H N O F\n2 40 4 12 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.903104 H\n0.333333 0.666667 0.596896 H\n0.333333 0.666667 0.096896 H\n0.666667 0.333333 0.403104 H\n0.518163 0.312871 0.798266 H\n0.312871 0.518163 0.701734 H\n0.481837 0.687129 0.201734 H\n0.687129 0.481837 0.298266 H\n0.687129 0.205293 0.798266 H\n0.205293 0.687129 0.701734 H\n0.312871 0.794707 0.201734 H\n0.794707 0.312871 0.298266 H\n0.794707 0.481837 0.798266 H\n0.481837 0.794707 0.701734 H\n0.205293 0.518163 0.201734 H\n0.518163 0.205293 0.298266 H\n0.768257 0.582108 0.559964 H\n0.582108 0.768257 0.940036 H\n0.231743 0.417892 0.440036 H\n0.417892 0.231743 0.059964 H\n0.900279 0.738755 0.654185 H\n0.738755 0.900279 0.845815 H\n0.099721 0.261245 0.345815 H\n0.261245 0.099721 0.154185 H\n0.813851 0.231743 0.559964 H\n0.231743 0.813851 0.940036 H\n0.186149 0.768257 0.440036 H\n0.768257 0.186149 0.059964 H\n0.838476 0.099721 0.654185 H\n0.099721 0.838476 0.845815 H\n0.161524 0.900279 0.345815 H\n0.900279 0.161524 0.154185 H\n0.261245 0.161524 0.654185 H\n0.161524 0.261245 0.845815 H\n0.738755 0.838476 0.345815 H\n0.838476 0.738755 0.154185 H\n0.417892 0.186149 0.559964 H\n0.186149 0.417892 0.940036 H\n0.582108 0.813851 0.440036 H\n0.813851 0.582108 0.059964 H\n0.666667 0.333333 0.825641 N\n0.333333 0.666667 0.674359 N\n0.333333 0.666667 0.174359 N\n0.666667 0.333333 0.325641 N\n0.828303 0.734606 0.587708 O\n0.734606 0.828303 0.912292 O\n0.171697 0.265394 0.412292 O\n0.265394 0.171697 0.087708 O\n0.906303 0.171697 0.587708 O\n0.171697 0.906303 0.912292 O\n0.093697 0.828303 0.412292 O\n0.828303 0.093697 0.087708 O\n0.265394 0.093697 0.587708 O\n0.093697 0.265394 0.912292 O\n0.734606 0.906303 0.412292 O\n0.906303 0.734606 0.087708 O\n0.666667 0.333333 0.527388 F\n0.333333 0.666667 0.972612 F\n0.333333 0.666667 0.472612 F\n0.666667 0.333333 0.027388 F\n0.000000 0.720927 0.750000 F\n0.720927 0.000000 0.750000 F\n0.000000 0.279073 0.250000 F\n0.279073 0.000000 0.250000 F\n0.279073 0.279073 0.750000 F\n0.720927 0.720927 0.250000 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Cr",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cr-F-H-N-O",
"density": 1.6756352154367424,
"density_atomic": 0.11783721950306877,
"volume": 577.0672482494303,
"volume_molar": 5.110559113152843,
"formula_full": "Cr2 H40 N4 O12 F10",
"formula_reduced": "CrH20N2O6F5",
"formula_anonymous": "AB2C5D6E20",
"energy": -363.29832991,
"energy_per_atom": -5.34262249867647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.99232991,
"band_gap": 4.1752,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.126000Z",
"spacegroup": 165
},
{
"id": "mp-1019239",
"created_at": "2022-09-04T14:42:24.059765Z",
"structure_string": "Pd1 N2\n1.0\n-1.482988 2.514518 3.740863\n1.482988 -2.514518 3.740863\n1.482988 2.514518 -3.740863\nPd N\n1 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.613283 0.000000 0.613283 N\n0.386717 0.000000 0.386717 N\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 4.000664197037069,
"density_atomic": 0.05376468110538485,
"volume": 55.79871280403693,
"volume_molar": 11.200923424424156,
"formula_full": "Pd1 N2",
"formula_reduced": "PdN2",
"formula_anonymous": "AB2",
"energy": -21.56463924,
"energy_per_atom": -7.188213080000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.84263924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.069000Z",
"spacegroup": 71
},
{
"id": "mp-686701",
"created_at": "2022-09-04T14:42:24.068502Z",
"structure_string": "Nd6 O4 F10\n1.0\n3.841613 0.000000 0.000000\n0.000000 5.614092 0.000000\n0.000000 0.867512 14.969537\nNd O F\n6 4 10\ndirect\n0.000000 0.929263 0.093322 Nd\n0.000000 0.834426 0.738351 Nd\n0.000000 0.802640 0.364844 Nd\n0.500000 0.343953 0.515056 Nd\n0.500000 0.419103 0.216658 Nd\n0.500000 0.424336 0.906109 Nd\n0.000000 0.662985 0.227067 O\n0.500000 0.621646 0.773728 O\n0.500000 0.566547 0.371229 O\n0.500000 0.044431 0.156520 O\n0.000000 0.191245 0.952791 F\n0.000000 0.100124 0.484382 F\n0.000000 0.570389 0.500787 F\n0.000000 0.676083 0.895577 F\n0.000000 0.356926 0.113398 F\n0.500000 0.680995 0.034430 F\n0.500000 0.093998 0.648103 F\n0.500000 0.082149 0.822693 F\n0.500000 0.643624 0.605844 F\n0.500000 0.089137 0.340444 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"O",
"F"
],
"chemical_system": "F-Nd-O",
"density": 5.757659031282371,
"density_atomic": 0.06194817120958196,
"volume": 322.850531492469,
"volume_molar": 9.721256725442306,
"formula_full": "Nd6 O4 F10",
"formula_reduced": "Nd3O2F5",
"formula_anonymous": "A2B3C5",
"energy": -148.3117186,
"energy_per_atom": -7.415585930000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.9437186,
"band_gap": 3.6738,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.833000Z",
"spacegroup": 6
},
{
"id": "mp-1221949",
"created_at": "2022-09-04T14:42:24.139188Z",
"structure_string": "Nd8 In12 Cu36\n1.0\n5.170913 0.000000 0.000000\n0.000000 10.706876 0.000000\n0.000000 0.000000 17.104941\nNd In Cu\n8 12 36\ndirect\n0.500000 0.878416 0.736147 Nd\n0.500000 0.121584 0.263853 Nd\n0.000000 0.621584 0.236147 Nd\n0.000000 0.378416 0.763853 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.806002 0.549149 In\n0.500000 0.193998 0.450851 In\n0.000000 0.693998 0.049149 In\n0.000000 0.306002 0.950851 In\n0.500000 0.583252 0.806086 In\n0.500000 0.416748 0.193914 In\n0.000000 0.916748 0.306086 In\n0.000000 0.083252 0.693914 In\n0.500000 0.958801 0.909530 In\n0.500000 0.041199 0.090470 In\n0.000000 0.541199 0.409530 In\n0.000000 0.458801 0.590470 In\n0.258223 0.640774 0.660754 Cu\n0.258223 0.359226 0.339246 Cu\n0.241777 0.859226 0.160754 Cu\n0.241777 0.140774 0.839246 Cu\n0.741777 0.359226 0.339246 Cu\n0.741777 0.640774 0.660754 Cu\n0.758223 0.140774 0.839246 Cu\n0.758223 0.859226 0.160754 Cu\n0.500000 0.657782 0.152715 Cu\n0.500000 0.342218 0.847285 Cu\n0.000000 0.842218 0.652715 Cu\n0.000000 0.157782 0.347285 Cu\n0.500000 0.953859 0.403532 Cu\n0.500000 0.046141 0.596468 Cu\n0.000000 0.546141 0.903532 Cu\n0.000000 0.453859 0.096468 Cu\n0.244767 0.746834 0.906119 Cu\n0.244767 0.253166 0.093881 Cu\n0.255233 0.753166 0.406119 Cu\n0.255233 0.246834 0.593881 Cu\n0.755233 0.253166 0.093881 Cu\n0.755233 0.746834 0.906119 Cu\n0.744767 0.246834 0.593881 Cu\n0.744767 0.753166 0.406119 Cu\n0.500000 0.570710 0.328958 Cu\n0.500000 0.429290 0.671042 Cu\n0.000000 0.929290 0.828958 Cu\n0.000000 0.070710 0.171042 Cu\n0.500000 0.797632 0.034952 Cu\n0.500000 0.202368 0.965048 Cu\n0.000000 0.702368 0.534952 Cu\n0.000000 0.297632 0.465048 Cu\n0.500000 0.798583 0.281170 Cu\n0.500000 0.201417 0.718830 Cu\n0.000000 0.701417 0.781170 Cu\n0.000000 0.298583 0.218830 Cu\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Nd",
"In",
"Cu"
],
"chemical_system": "Cu-In-Nd",
"density": 8.450671255869251,
"density_atomic": 0.05913388911806969,
"volume": 947.0035006185301,
"volume_molar": 10.183907823102743,
"formula_full": "Nd8 In12 Cu36",
"formula_reduced": "Nd2(InCu3)3",
"formula_anonymous": "A2B3C9",
"energy": -229.19637564000004,
"energy_per_atom": -4.092792422142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.19637564000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1520341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.148000Z",
"spacegroup": 58
},
{
"id": "mp-1095445",
"created_at": "2022-09-04T14:42:24.186009Z",
"structure_string": "Cs1 Fe1 Mo2 O8\n1.0\n-2.849951 -4.936223 0.000154\n-2.849904 4.936196 0.000015\n0.000238 0.000114 -8.339916\nCs Fe Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Fe\n0.333366 0.666683 0.207236 Mo\n0.666634 0.333317 0.792764 Mo\n0.333394 0.666698 0.417264 O\n0.666606 0.333302 0.582736 O\n0.101528 0.323668 0.142708 O\n0.676338 0.777855 0.142704 O\n0.222156 0.898486 0.142707 O\n0.898472 0.676332 0.857292 O\n0.323662 0.222145 0.857296 O\n0.777844 0.101514 0.857293 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"Mo",
"O"
],
"chemical_system": "Cs-Fe-Mo-O",
"density": 3.5993848950115455,
"density_atomic": 0.05114017135477812,
"volume": 234.64919420687113,
"volume_molar": 11.775753972786289,
"formula_full": "Cs1 Fe1 Mo2 O8",
"formula_reduced": "CsFe(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -94.93619189,
"energy_per_atom": -7.911349324166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.78019189,
"band_gap": 2.5838,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.999966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.714000Z",
"spacegroup": 147
},
{
"id": "mp-1276757",
"created_at": "2022-09-04T14:42:25.193412Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-5.065173 -0.001536 -0.000376\n-1.653493 2.520194 4.988434\n-0.000722 3.068680 -5.017552\nLi Co Ni O\n4 2 2 8\ndirect\n0.500027 0.500000 0.747562 Li\n0.499973 0.500000 0.252438 Li\n0.495917 0.003804 0.251891 Li\n0.504083 0.996196 0.748109 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.770799 0.729217 0.378607 O\n0.770807 0.729167 0.850624 O\n0.229201 0.270782 0.621393 O\n0.229193 0.270832 0.149376 O\n0.782121 0.259836 0.379969 O\n0.777164 0.260727 0.880354 O\n0.217879 0.740164 0.620031 O\n0.222836 0.739273 0.119646 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.585325966052148,
"density_atomic": 0.11299275056769077,
"volume": 141.6020047269745,
"volume_molar": 5.329670027275162,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -98.38427326,
"energy_per_atom": -6.14901707875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.53027326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0132691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.800000Z",
"spacegroup": 12
},
{
"id": "mp-1111977",
"created_at": "2022-09-04T14:42:25.337901Z",
"structure_string": "Cs2 Rb1 Au1 F6\n1.0\n0.000000 4.832154 4.832154\n4.832154 0.000000 4.832154\n4.832154 4.832154 0.000000\nCs Rb Au F\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 Au\n0.776852 0.223148 0.223148 F\n0.223148 0.223148 0.776852 F\n0.223148 0.776852 0.776852 F\n0.223148 0.776852 0.223148 F\n0.776852 0.223148 0.776852 F\n0.776852 0.776852 0.223148 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Au",
"F"
],
"chemical_system": "Au-Cs-F-Rb",
"density": 4.873145578052591,
"density_atomic": 0.044314688833089776,
"volume": 225.6588111825576,
"volume_molar": 13.589491246756241,
"formula_full": "Cs2 Rb1 Au1 F6",
"formula_reduced": "Cs2RbAuF6",
"formula_anonymous": "ABC2D6",
"energy": -40.83186012,
"energy_per_atom": -4.0831860120000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.05986012,
"band_gap": 0.7939,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.271000Z",
"spacegroup": 225
},
{
"id": "mp-673069",
"created_at": "2022-09-04T14:42:24.031622Z",
"structure_string": "Sb4 P16 O48\n1.0\n8.807932 0.000000 0.000000\n0.000000 7.536472 0.000000\n0.000000 5.880829 14.632458\nSb P O\n4 16 48\ndirect\n0.157172 0.686894 0.854366 Sb\n0.657172 0.313106 0.645634 Sb\n0.342828 0.686894 0.354366 Sb\n0.842828 0.313106 0.145634 Sb\n0.238136 0.772585 0.046200 P\n0.271973 0.364464 0.571023 P\n0.470513 0.100904 0.186008 P\n0.771973 0.635536 0.928977 P\n0.029487 0.100904 0.686008 P\n0.529487 0.899096 0.813992 P\n0.550293 0.344305 0.285007 P\n0.449707 0.655695 0.714993 P\n0.228027 0.364464 0.071023 P\n0.050293 0.655695 0.214993 P\n0.949707 0.344305 0.785007 P\n0.261864 0.772585 0.546200 P\n0.761864 0.227415 0.953800 P\n0.728027 0.635536 0.428977 P\n0.970513 0.899096 0.313992 P\n0.738136 0.227415 0.453800 P\n0.602617 0.095416 0.775795 O\n0.134958 0.888518 0.340154 O\n0.939924 0.799853 0.240135 O\n0.377176 0.796626 0.622857 O\n0.865042 0.111482 0.659846 O\n0.595604 0.735968 0.369984 O\n0.870795 0.106026 0.464541 O\n0.634958 0.111482 0.159846 O\n0.102617 0.904584 0.724205 O\n0.211011 0.421796 0.968041 O\n0.122824 0.796626 0.122857 O\n0.365042 0.888518 0.840154 O\n0.404396 0.264032 0.630016 O\n0.331880 0.576917 0.789994 O\n0.958723 0.501514 0.201022 O\n0.283095 0.543497 0.094402 O\n0.711011 0.578204 0.531959 O\n0.877176 0.203374 0.877143 O\n0.125826 0.229825 0.598517 O\n0.374174 0.229825 0.098517 O\n0.897383 0.095416 0.275795 O\n0.831880 0.423083 0.710006 O\n0.788989 0.578204 0.031959 O\n0.128811 0.787320 0.967522 O\n0.668120 0.423083 0.210006 O\n0.541277 0.501514 0.701022 O\n0.288989 0.421796 0.468041 O\n0.622824 0.203374 0.377143 O\n0.129205 0.893974 0.535459 O\n0.095604 0.264032 0.130016 O\n0.370795 0.893974 0.035459 O\n0.458723 0.498486 0.298978 O\n0.628811 0.212680 0.532478 O\n0.871189 0.212680 0.032478 O\n0.904396 0.735968 0.869984 O\n0.216905 0.543497 0.594402 O\n0.371189 0.787320 0.467522 O\n0.629205 0.106026 0.964541 O\n0.874174 0.770175 0.401483 O\n0.041277 0.498486 0.798978 O\n0.060076 0.200147 0.759865 O\n0.168120 0.576917 0.289994 O\n0.783095 0.456503 0.405598 O\n0.560076 0.799853 0.740135 O\n0.716905 0.456503 0.905598 O\n0.439924 0.200147 0.259865 O\n0.397383 0.904584 0.224205 O\n0.625826 0.770175 0.901483 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 2.99277837299639,
"density_atomic": 0.07000830831052975,
"volume": 971.3132861085335,
"volume_molar": 8.602037251476089,
"formula_full": "Sb4 P16 O48",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -501.00346077,
"energy_per_atom": -7.3676979525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.02746077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1735817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.218000Z",
"spacegroup": 14
},
{
"id": "mp-1096214",
"created_at": "2022-09-04T14:42:24.034429Z",
"structure_string": "Ca2 Mg1 Pb1\n1.0\n-6.482277 6.656142 9.405301\n6.482277 -6.656142 9.405301\n6.482277 6.656142 -9.405301\nCa Mg Pb\n2 1 1\ndirect\n0.000000 0.268108 0.268108 Ca\n0.000000 0.731892 0.731892 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Pb"
],
"chemical_system": "Ca-Mg-Pb",
"density": 0.3188223093527739,
"density_atomic": 0.0024642067182152113,
"volume": 1623.2404410037243,
"volume_molar": 244.38456057622258,
"formula_full": "Ca2 Mg1 Pb1",
"formula_reduced": "Ca2MgPb",
"formula_anonymous": "ABC2",
"energy": -4.18225669,
"energy_per_atom": -1.0455641725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.18225669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.145000Z",
"spacegroup": 71
},
{
"id": "mp-1175843",
"created_at": "2022-09-04T14:42:24.037107Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.976813 0.000000 0.000000\n-0.017365 10.117215 0.000000\n-0.021015 -3.166065 9.783340\nLi Mn Co O\n9 2 5 16\ndirect\n0.984615 0.254086 0.249143 Li\n0.498624 0.502752 0.766159 Li\n0.005191 0.739973 0.239511 Li\n0.501376 0.497248 0.233841 Li\n0.015385 0.745914 0.750857 Li\n0.507814 0.993938 0.244442 Li\n0.492186 0.006062 0.755558 Li\n0.994809 0.260027 0.760489 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.490326 0.254320 0.499304 Co\n0.509674 0.745680 0.500696 Co\n0.000000 0.500000 0.500000 Co\n0.502097 0.733205 0.005136 Co\n0.497903 0.266795 0.994864 Co\n0.499730 0.108704 0.107999 O\n0.991801 0.376746 0.613518 O\n0.503303 0.634814 0.123305 O\n0.997115 0.361058 0.117316 O\n0.504041 0.627808 0.615002 O\n0.003281 0.876239 0.110185 O\n0.009229 0.876992 0.612104 O\n0.480210 0.120004 0.609750 O\n0.495959 0.372192 0.384998 O\n0.002885 0.638942 0.882684 O\n0.519790 0.879996 0.390250 O\n0.008199 0.623254 0.386482 O\n0.500270 0.891296 0.892001 O\n0.990771 0.123008 0.387896 O\n0.996719 0.123761 0.889815 O\n0.496697 0.365186 0.876695 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.074633909362075,
"density_atomic": 0.10860511971384096,
"volume": 294.64540975890867,
"volume_molar": 5.54498791205008,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.04310013,
"energy_per_atom": -6.5013468790625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.52510013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.841000Z",
"spacegroup": 2
},
{
"id": "mp-754615",
"created_at": "2022-09-04T14:42:24.040481Z",
"structure_string": "Li6 V2 Cr4 O12\n1.0\n0.000252 -1.549927 2.536017\n12.085320 -4.133407 -2.530444\n3.486870 4.116874 2.519617\nLi V Cr O\n6 2 4 12\ndirect\n0.000003 0.666607 0.166705 Li\n0.500003 0.166601 0.166716 Li\n0.999997 0.997196 0.501232 Li\n0.500078 0.497951 0.500773 Li\n0.000001 0.336024 0.832197 Li\n0.499926 0.835327 0.832625 Li\n0.499998 0.166677 0.666642 V\n0.000003 0.666684 0.666644 V\n0.500369 0.499552 0.000845 Cr\n0.499620 0.833810 0.332445 Cr\n0.999980 0.999437 0.000067 Cr\n0.000028 0.333931 0.333248 Cr\n0.000814 0.502865 0.766205 O\n0.500634 0.002733 0.765593 O\n0.999203 0.830526 0.567095 O\n0.499347 0.330642 0.567715 O\n0.000509 0.838471 0.097240 O\n0.500655 0.338669 0.097903 O\n0.999503 0.494899 0.236074 O\n0.499316 0.994703 0.235409 O\n0.000558 0.171909 0.427631 O\n0.497932 0.671766 0.427565 O\n0.999435 0.161435 0.905683 O\n0.502085 0.661585 0.905747 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.036312910751988,
"density_atomic": 0.10733527385713218,
"volume": 223.59844194318657,
"volume_molar": 5.610588712910657,
"formula_full": "Li6 V2 Cr4 O12",
"formula_reduced": "Li3VCr2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.0605534,
"energy_per_atom": -7.752523058333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.4205534,
"band_gap": 1.874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.108000Z",
"spacegroup": 12
}
]
}