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_theoretical&page=10228",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10226",
"results": [
{
"id": "mp-1040945",
"created_at": "2022-09-04T14:42:19.142640Z",
"structure_string": "Ta8 Zn4 Cu8 O32\n1.0\n8.683928 0.000000 0.000000\n0.000000 6.656678 0.000000\n0.000000 0.412938 12.263518\nTa Zn Cu O\n8 4 8 32\ndirect\n0.545338 0.902706 0.844227 Ta\n0.954662 0.902706 0.344227 Ta\n0.911730 0.388255 0.135704 Ta\n0.045338 0.097294 0.655773 Ta\n0.088270 0.611745 0.864296 Ta\n0.411730 0.611745 0.364296 Ta\n0.588270 0.388255 0.635704 Ta\n0.454662 0.097294 0.155773 Ta\n0.836620 0.891380 0.052469 Zn\n0.163380 0.108620 0.947531 Zn\n0.336620 0.108620 0.447531 Zn\n0.663380 0.891380 0.552469 Zn\n0.815592 0.234728 0.877215 Cu\n0.941132 0.624450 0.623972 Cu\n0.058868 0.375550 0.376028 Cu\n0.184408 0.765272 0.122785 Cu\n0.684408 0.234728 0.377215 Cu\n0.558868 0.624450 0.123972 Cu\n0.315592 0.765272 0.622785 Cu\n0.441132 0.375550 0.876028 Cu\n0.756670 0.962536 0.400413 O\n0.984067 0.346506 0.601544 O\n0.419999 0.811222 0.472126 O\n0.919999 0.188778 0.027874 O\n0.743330 0.962536 0.900413 O\n0.243330 0.037464 0.599587 O\n0.892991 0.910880 0.613101 O\n0.102295 0.500548 0.138395 O\n0.397705 0.500548 0.638395 O\n0.127532 0.700396 0.716221 O\n0.627532 0.299604 0.783779 O\n0.897705 0.499452 0.861605 O\n0.107009 0.089120 0.386899 O\n0.456171 0.117324 0.305342 O\n0.722513 0.589376 0.586457 O\n0.777487 0.589376 0.086457 O\n0.956171 0.882676 0.194658 O\n0.602295 0.499452 0.361605 O\n0.543829 0.882676 0.694658 O\n0.580001 0.188778 0.527874 O\n0.515933 0.346506 0.101544 O\n0.872468 0.299604 0.283779 O\n0.256670 0.037464 0.099587 O\n0.607009 0.910880 0.113101 O\n0.080001 0.811222 0.972126 O\n0.222513 0.410624 0.913543 O\n0.015933 0.653494 0.398456 O\n0.484067 0.653494 0.898456 O\n0.392991 0.089120 0.886899 O\n0.277487 0.410624 0.413543 O\n0.372468 0.700396 0.216221 O\n0.043829 0.117324 0.805342 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta-Zn",
"density": 6.393727955496382,
"density_atomic": 0.07335243027363347,
"volume": 708.9063008003894,
"volume_molar": 8.209872171290089,
"formula_full": "Ta8 Zn4 Cu8 O32",
"formula_reduced": "Ta2Zn(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -406.91832513,
"energy_per_atom": -7.825352406346155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.93432513,
"band_gap": 0.3660000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.846000Z",
"spacegroup": 14
},
{
"id": "mp-568753",
"created_at": "2022-09-04T14:42:19.145099Z",
"structure_string": "Tc4 Br12\n1.0\n6.056741 0.000000 0.000000\n0.000000 7.112984 0.000000\n0.000000 0.000000 12.305900\nTc Br\n4 12\ndirect\n0.777264 0.754068 0.000000 Tc\n0.222736 0.754068 0.000000 Tc\n0.277264 0.245932 0.500000 Tc\n0.722736 0.245932 0.500000 Tc\n0.500000 0.944483 0.500000 Br\n0.500000 0.889835 0.863627 Br\n0.500000 0.889835 0.136373 Br\n0.000000 0.604871 0.848203 Br\n0.000000 0.604871 0.151797 Br\n0.000000 0.518728 0.500000 Br\n0.500000 0.481272 0.000000 Br\n0.500000 0.395129 0.348203 Br\n0.500000 0.395129 0.651797 Br\n0.000000 0.110165 0.363627 Br\n0.000000 0.110165 0.636373 Br\n0.000000 0.055517 0.000000 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tc",
"Br"
],
"chemical_system": "Br-Tc",
"density": 4.231081253122884,
"density_atomic": 0.03017975894502843,
"volume": 530.1566533100395,
"volume_molar": 19.954237444272362,
"formula_full": "Tc4 Br12",
"formula_reduced": "TcBr3",
"formula_anonymous": "AB3",
"energy": -73.70573145,
"energy_per_atom": -4.606608215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.29773145,
"band_gap": 0.1340000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.003575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.101000Z",
"spacegroup": 59
},
{
"id": "mp-766504",
"created_at": "2022-09-04T14:42:21.383178Z",
"structure_string": "Te4 P6 O24\n1.0\n8.280504 -4.295332 0.000000\n8.280504 4.295332 0.000000\n6.052394 0.000000 7.098250\nTe P O\n4 6 24\ndirect\n0.141751 0.141751 0.141751 Te\n0.858249 0.858249 0.858249 Te\n0.347592 0.347592 0.347592 Te\n0.652408 0.652408 0.652408 Te\n0.455335 0.747777 0.042130 P\n0.747777 0.042130 0.455335 P\n0.042130 0.455335 0.747777 P\n0.957870 0.544665 0.252223 P\n0.252223 0.957870 0.544665 P\n0.544665 0.252223 0.957870 P\n0.527940 0.213758 0.153744 O\n0.153744 0.527940 0.213758 O\n0.213758 0.153744 0.527940 O\n0.487873 0.535261 0.172213 O\n0.253010 0.874367 0.129737 O\n0.604157 0.789564 0.021472 O\n0.874367 0.129737 0.253010 O\n0.535261 0.172213 0.487873 O\n0.172213 0.487873 0.535261 O\n0.978528 0.395843 0.210436 O\n0.870263 0.746990 0.125633 O\n0.210436 0.978528 0.395843 O\n0.789564 0.021472 0.604157 O\n0.129737 0.253010 0.874367 O\n0.021472 0.604157 0.789564 O\n0.827787 0.512127 0.464739 O\n0.464739 0.827787 0.512127 O\n0.125633 0.870263 0.746990 O\n0.395843 0.210436 0.978528 O\n0.746990 0.125633 0.870263 O\n0.512127 0.464739 0.827787 O\n0.786242 0.846256 0.472060 O\n0.846256 0.472060 0.786242 O\n0.472060 0.786242 0.846256 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Te",
"P",
"O"
],
"chemical_system": "O-P-Te",
"density": 3.5524649464335813,
"density_atomic": 0.06733550498742114,
"volume": 504.934209765732,
"volume_molar": 8.943484958084131,
"formula_full": "Te4 P6 O24",
"formula_reduced": "Te2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -236.27904761,
"energy_per_atom": -6.949383753235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.79104761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.034000Z",
"spacegroup": 148
},
{
"id": "mp-766702",
"created_at": "2022-09-04T14:42:19.162829Z",
"structure_string": "Li8 Si6 Ni2 O18\n1.0\n5.059314 3.671977 0.000000\n-5.059314 3.671977 0.000000\n0.000000 0.264465 9.981591\nLi Si Ni O\n8 6 2 18\ndirect\n0.808815 0.621864 0.210456 Li\n0.461082 0.813784 0.787422 Li\n0.559675 0.440325 0.500000 Li\n0.990602 0.009398 0.500000 Li\n0.625860 0.374140 0.000000 Li\n0.001177 0.998823 0.000000 Li\n0.186216 0.538918 0.212578 Li\n0.378136 0.191185 0.789544 Li\n0.882115 0.662538 0.747313 Si\n0.485313 0.927871 0.493929 Si\n0.509813 0.871945 0.052522 Si\n0.128055 0.490187 0.947478 Si\n0.072129 0.514687 0.506071 Si\n0.337462 0.117885 0.252687 Si\n0.830408 0.184733 0.249112 Ni\n0.815267 0.169592 0.750888 Ni\n0.791340 0.860484 0.793078 O\n0.954962 0.690235 0.584371 O\n0.747898 0.894635 0.120047 O\n0.714094 0.969852 0.408124 O\n0.948071 0.493689 0.063915 O\n0.969374 0.496672 0.357830 O\n0.324317 0.879607 0.174741 O\n0.689827 0.424951 0.775175 O\n0.354942 0.645058 0.500000 O\n0.394838 0.605162 0.000000 O\n0.575049 0.310173 0.224825 O\n0.120393 0.675683 0.825259 O\n0.503328 0.030626 0.642170 O\n0.506311 0.051929 0.936085 O\n0.030148 0.285906 0.591876 O\n0.105365 0.252102 0.879953 O\n0.309765 0.045038 0.415629 O\n0.139516 0.208660 0.206922 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.818163680067082,
"density_atomic": 0.09167640286904385,
"volume": 370.86969968234536,
"volume_molar": 6.568910397370621,
"formula_full": "Li8 Si6 Ni2 O18",
"formula_reduced": "Li4Si3NiO9",
"formula_anonymous": "AB3C4D9",
"energy": -239.48218393,
"energy_per_atom": -7.043593645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.03418393,
"band_gap": 3.9817,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.825000Z",
"spacegroup": 5
},
{
"id": "mp-1041685",
"created_at": "2022-09-04T14:42:19.167830Z",
"structure_string": "Al2 Co2 W4 O16\n1.0\n5.698050 0.000000 0.000000\n0.000000 5.028799 0.000000\n0.000000 4.867684 9.138924\nAl Co W O\n2 2 4 16\ndirect\n0.655404 0.000000 0.750000 Al\n0.344596 0.000000 0.250000 Al\n0.355475 0.500000 0.750000 Co\n0.644525 0.500000 0.250000 Co\n0.171716 0.242260 0.502256 W\n0.171716 0.757740 0.997744 W\n0.828284 0.757740 0.497744 W\n0.828284 0.242260 0.002256 W\n0.398498 0.747570 0.870727 O\n0.398498 0.252430 0.629273 O\n0.601502 0.252430 0.129273 O\n0.601502 0.747570 0.370727 O\n0.888778 0.182457 0.386683 O\n0.888778 0.817543 0.113317 O\n0.111222 0.817543 0.613317 O\n0.111222 0.182457 0.886683 O\n0.641136 0.205770 0.862526 O\n0.641136 0.794230 0.637474 O\n0.358864 0.794230 0.137474 O\n0.358864 0.205770 0.362526 O\n0.881797 0.691971 0.887774 O\n0.118203 0.308029 0.112226 O\n0.881797 0.308029 0.612226 O\n0.118203 0.691971 0.387774 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Co",
"W",
"O"
],
"chemical_system": "Al-Co-O-W",
"density": 7.375821114458839,
"density_atomic": 0.09164855941488982,
"volume": 261.8699099388223,
"volume_molar": 6.570906076917128,
"formula_full": "Al2 Co2 W4 O16",
"formula_reduced": "AlCo(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -204.81611376,
"energy_per_atom": -8.53400474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.79611376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.410000Z",
"spacegroup": 13
},
{
"id": "mp-1182634",
"created_at": "2022-09-04T14:42:20.808832Z",
"structure_string": "B18 Pb16 O42 F2\n1.0\n13.339813 -4.956849 0.000000\n13.339813 4.956849 0.000000\n11.497932 0.000000 8.385614\nB Pb O F\n18 16 42 2\ndirect\n0.598553 0.750000 0.901447 B\n0.901447 0.598553 0.750000 B\n0.750000 0.901447 0.598553 B\n0.401447 0.250000 0.098553 B\n0.098553 0.401447 0.250000 B\n0.250000 0.098553 0.401447 B\n0.430546 0.885774 0.077586 B\n0.077586 0.430546 0.885774 B\n0.885774 0.077586 0.430546 B\n0.577586 0.385774 0.930546 B\n0.930546 0.577586 0.385774 B\n0.385774 0.930546 0.577586 B\n0.569454 0.114226 0.922414 B\n0.922414 0.569454 0.114226 B\n0.114226 0.922414 0.569454 B\n0.422414 0.614226 0.069454 B\n0.069454 0.422414 0.614226 B\n0.614226 0.069454 0.422414 B\n0.201270 0.710111 0.469119 Pb\n0.469119 0.201270 0.710111 Pb\n0.710111 0.469119 0.201270 Pb\n0.969119 0.210111 0.701270 Pb\n0.701270 0.969119 0.210111 Pb\n0.210111 0.701270 0.969119 Pb\n0.798730 0.289889 0.530881 Pb\n0.530881 0.798730 0.289889 Pb\n0.289889 0.530881 0.798730 Pb\n0.030881 0.789889 0.298730 Pb\n0.298730 0.030881 0.789889 Pb\n0.789889 0.298730 0.030881 Pb\n0.163554 0.163554 0.163554 Pb\n0.663554 0.663554 0.663554 Pb\n0.836446 0.836446 0.836446 Pb\n0.336446 0.336446 0.336446 Pb\n0.386843 0.847304 0.227205 O\n0.227205 0.386843 0.847304 O\n0.847304 0.227205 0.386843 O\n0.727205 0.347304 0.886843 O\n0.886843 0.727205 0.347304 O\n0.347304 0.886843 0.727205 O\n0.613157 0.152696 0.772795 O\n0.772795 0.613157 0.152696 O\n0.152696 0.772795 0.613157 O\n0.272795 0.652696 0.113157 O\n0.113157 0.272795 0.652696 O\n0.652696 0.113157 0.272795 O\n0.547337 0.763982 0.031225 O\n0.031225 0.547337 0.763982 O\n0.763982 0.031225 0.547337 O\n0.531225 0.263982 0.047337 O\n0.047337 0.531225 0.263982 O\n0.263982 0.047337 0.531225 O\n0.452663 0.236018 0.968775 O\n0.968775 0.452663 0.236018 O\n0.236018 0.968775 0.452663 O\n0.468775 0.736018 0.952663 O\n0.952663 0.468775 0.736018 O\n0.736018 0.952663 0.468775 O\n0.750000 0.606799 0.893201 O\n0.893201 0.750000 0.606799 O\n0.606799 0.893201 0.750000 O\n0.393201 0.106799 0.250000 O\n0.250000 0.393201 0.106799 O\n0.106799 0.250000 0.393201 O\n0.353902 0.040152 0.987411 O\n0.987411 0.353902 0.040152 O\n0.040152 0.987411 0.353902 O\n0.487411 0.540152 0.853902 O\n0.853902 0.487411 0.540152 O\n0.540152 0.853902 0.487411 O\n0.646098 0.959848 0.012589 O\n0.012589 0.646098 0.959848 O\n0.959848 0.012589 0.646098 O\n0.512589 0.459848 0.146098 O\n0.146098 0.512589 0.459848 O\n0.459848 0.146098 0.512589 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 78,
"nelements": 4,
"elements": [
"B",
"Pb",
"O",
"F"
],
"chemical_system": "B-F-O-Pb",
"density": 6.318551698799934,
"density_atomic": 0.07033545621604581,
"volume": 1108.971267072064,
"volume_molar": 8.562027011671184,
"formula_full": "B18 Pb16 O42 F2",
"formula_reduced": "B9Pb8O21F",
"formula_anonymous": "AB8C9D21",
"energy": -576.01716302,
"energy_per_atom": -7.3848354233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.23916302,
"band_gap": 3.4333000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.556000Z",
"spacegroup": 167
},
{
"id": "mp-1209088",
"created_at": "2022-09-04T14:42:19.175113Z",
"structure_string": "Rb2 Y2 Be2 F12\n1.0\n5.912975 0.000000 0.000000\n0.000000 6.565102 0.000000\n0.000000 2.914806 6.648349\nRb Y Be F\n2 2 2 12\ndirect\n0.250000 0.078502 0.787714 Rb\n0.750000 0.921498 0.212286 Rb\n0.250000 0.391450 0.180365 Y\n0.750000 0.608550 0.819635 Y\n0.250000 0.767307 0.464396 Be\n0.750000 0.232693 0.535604 Be\n0.464012 0.758561 0.595134 F\n0.535988 0.241439 0.404866 F\n0.964012 0.241439 0.404866 F\n0.035988 0.758561 0.595134 F\n0.250000 0.569455 0.398884 F\n0.750000 0.430545 0.601116 F\n0.499012 0.675592 0.031014 F\n0.500988 0.324408 0.968986 F\n0.999012 0.324408 0.968986 F\n0.000988 0.675592 0.031014 F\n0.250000 0.993710 0.272339 F\n0.750000 0.006290 0.727661 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Be",
"F"
],
"chemical_system": "Be-F-Rb-Y",
"density": 3.8266967306249065,
"density_atomic": 0.0697446942900225,
"volume": 258.0841479518111,
"volume_molar": 8.634550371613734,
"formula_full": "Rb2 Y2 Be2 F12",
"formula_reduced": "RbYBeF6",
"formula_anonymous": "ABCD6",
"energy": -115.16783703,
"energy_per_atom": -6.398213168333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.62383703,
"band_gap": 7.4093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.877000Z",
"spacegroup": 11
},
{
"id": "mp-1173953",
"created_at": "2022-09-04T14:42:20.813612Z",
"structure_string": "Li3 Mn1 Co2 O6\n1.0\n1.522519 4.984929 0.000000\n-1.522519 4.984929 0.000000\n0.000000 3.397839 7.314287\nLi Mn Co O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.167413 0.167413 0.166523 Li\n0.832587 0.832587 0.833477 Li\n0.500000 0.500000 0.000000 Mn\n0.168956 0.168956 0.665201 Co\n0.831044 0.831044 0.334799 Co\n0.171893 0.171893 0.425919 O\n0.836513 0.836513 0.093076 O\n0.509753 0.509753 0.756361 O\n0.828107 0.828107 0.574081 O\n0.490247 0.490247 0.243639 O\n0.163487 0.163487 0.906924 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.33171331693209,
"density_atomic": 0.10808304089563502,
"volume": 111.0257437296495,
"volume_molar": 5.57177213936364,
"formula_full": "Li3 Mn1 Co2 O6",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -80.27202005000001,
"energy_per_atom": -6.689335004166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.20602005,
"band_gap": 0.2930000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0016802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.863000Z",
"spacegroup": 12
},
{
"id": "mp-1209360",
"created_at": "2022-09-04T14:42:20.844908Z",
"structure_string": "Pr10 Bi6 Br2\n1.0\n4.861361 -8.420124 0.000000\n4.861361 8.420124 0.000000\n0.000000 0.000000 6.756867\nPr Bi Br\n10 6 2\ndirect\n0.273466 0.000000 0.750000 Pr\n0.726534 0.000000 0.250000 Pr\n0.000000 0.273466 0.750000 Pr\n0.000000 0.726534 0.250000 Pr\n0.726534 0.726534 0.750000 Pr\n0.273466 0.273466 0.250000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.615946 0.000000 0.750000 Bi\n0.384054 0.000000 0.250000 Bi\n0.000000 0.615946 0.750000 Bi\n0.000000 0.384054 0.250000 Bi\n0.384054 0.384054 0.750000 Bi\n0.615946 0.615946 0.250000 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Pr",
"density": 8.473686408345255,
"density_atomic": 0.0325402420527957,
"volume": 553.1612202145105,
"volume_molar": 18.506748506139665,
"formula_full": "Pr10 Bi6 Br2",
"formula_reduced": "Pr5Bi3Br",
"formula_anonymous": "AB3C5",
"energy": -93.66197657,
"energy_per_atom": -5.203443142777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.59397657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.675000Z",
"spacegroup": 193
},
{
"id": "mp-1216857",
"created_at": "2022-09-04T14:42:19.241578Z",
"structure_string": "U4 B3 Ru12\n1.0\n4.155951 0.000000 0.000000\n0.000000 4.155951 0.000000\n0.000000 0.000000 16.382147\nU B Ru\n4 3 12\ndirect\n0.000000 0.000000 0.883654 U\n0.000000 0.000000 0.116346 U\n0.000000 0.000000 0.372353 U\n0.000000 0.000000 0.627647 U\n0.500000 0.500000 0.239916 B\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.760084 B\n0.500000 0.500000 0.883489 Ru\n0.500000 0.500000 0.116511 Ru\n0.500000 0.500000 0.372085 Ru\n0.500000 0.500000 0.627915 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.000000 0.248356 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.000000 0.751644 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.500000 0.248356 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 0.751644 Ru\n",
"nsites": 19,
"nelements": 3,
"elements": [
"U",
"B",
"Ru"
],
"chemical_system": "B-Ru-U",
"density": 12.89568205336476,
"density_atomic": 0.06714937046455799,
"volume": 282.95127517283817,
"volume_molar": 8.968275827959605,
"formula_full": "U4 B3 Ru12",
"formula_reduced": "U4(BRu4)3",
"formula_anonymous": "A3B4C12",
"energy": -183.80344084,
"energy_per_atom": -9.673865307368422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.80344084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7728314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.241000Z",
"spacegroup": 123
},
{
"id": "mp-1579309",
"created_at": "2022-09-04T14:42:19.248130Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n-0.001857 5.126079 -0.002090\n-4.473809 -2.561265 -0.153840\n-3.096753 -0.004108 12.979534\nLi Mn P O\n4 2 4 14\ndirect\n0.694527 0.782304 0.095431 Li\n0.912342 0.217996 0.404595 Li\n0.088149 0.782766 0.595358 Li\n0.304839 0.216952 0.904566 Li\n0.500410 0.499946 0.499850 Mn\n0.999701 0.499636 0.000042 Mn\n0.667087 0.909432 0.867779 P\n0.757800 0.090387 0.632253 P\n0.242736 0.910322 0.367732 P\n0.332347 0.089885 0.132256 P\n0.802667 0.999682 0.750058 O\n0.196937 0.000203 0.249990 O\n0.336075 0.816665 0.103136 O\n0.519503 0.183366 0.396914 O\n0.481248 0.817872 0.602752 O\n0.663219 0.182404 0.897072 O\n0.729519 0.376759 0.618865 O\n0.352667 0.623404 0.881097 O\n0.646764 0.375892 0.118878 O\n0.271197 0.624071 0.381192 O\n0.051195 0.153223 0.576190 O\n0.897626 0.846468 0.924021 O\n0.101767 0.152691 0.075988 O\n0.949678 0.847676 0.423987 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6858306652528063,
"density_atomic": 0.07995168494765642,
"volume": 300.181290934801,
"volume_molar": 7.532224948032848,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -180.10984588,
"energy_per_atom": -7.504576911666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.15584588,
"band_gap": 4.2349,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.958000Z",
"spacegroup": 15
},
{
"id": "mp-1207865",
"created_at": "2022-09-04T14:42:19.248619Z",
"structure_string": "V1 B2 S4\n1.0\n1.530409 5.738700 0.000000\n-1.530409 5.738700 0.000000\n0.000000 2.112397 6.210086\nV B S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.779125 0.779125 0.142243 B\n0.220875 0.220875 0.857757 B\n0.614647 0.614647 0.734100 S\n0.385353 0.385353 0.265900 S\n0.842661 0.842661 0.820462 S\n0.157339 0.157339 0.179538 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"V",
"B",
"S"
],
"chemical_system": "B-S-V",
"density": 3.057137597670581,
"density_atomic": 0.06417256476237061,
"volume": 109.08088255348407,
"volume_molar": 9.384291842315848,
"formula_full": "V1 B2 S4",
"formula_reduced": "V(BS2)2",
"formula_anonymous": "AB2C4",
"energy": -41.07277746,
"energy_per_atom": -5.8675396371428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.06077746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2764823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.658000Z",
"spacegroup": 12
}
]
}