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=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=39",
"results": [
{
"id": "mp-976419",
"created_at": "2022-09-04T14:47:15.847988Z",
"structure_string": "Hf3 Bi1\n1.0\n-2.201649 2.201649 4.748840\n2.201649 -2.201649 4.748840\n2.201649 2.201649 -4.748840\nHf Bi\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Bi"
],
"chemical_system": "Bi-Hf",
"density": 13.425830862283236,
"density_atomic": 0.043442648859111435,
"volume": 92.07541678621793,
"volume_molar": 13.862278010556782,
"formula_full": "Hf3 Bi1",
"formula_reduced": "Hf3Bi",
"formula_anonymous": "AB3",
"energy": -33.80942916,
"energy_per_atom": -8.45235729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.80942916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1524211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.151000Z",
"spacegroup": 139
},
{
"id": "mp-766682",
"created_at": "2022-09-04T14:47:15.852997Z",
"structure_string": "Li6 V8 P12 O48\n1.0\n8.426687 0.000000 0.000000\n-0.023377 8.719976 0.000000\n-0.134422 -0.042346 11.957895\nLi V P O\n6 8 12 48\ndirect\n0.809803 0.214199 0.820497 Li\n0.683137 0.712554 0.680183 Li\n0.570013 0.407924 0.195521 Li\n0.184915 0.786624 0.179961 Li\n0.083449 0.087706 0.690413 Li\n0.076313 0.504342 0.343767 Li\n0.747498 0.974386 0.111392 V\n0.751001 0.533664 0.890021 V\n0.744795 0.474957 0.394291 V\n0.742004 0.032463 0.606113 V\n0.252353 0.969786 0.387270 V\n0.245182 0.527452 0.614989 V\n0.246294 0.465014 0.112156 V\n0.257366 0.026102 0.891768 V\n0.968852 0.751592 0.507753 P\n0.883592 0.618478 0.149207 P\n0.885196 0.892800 0.854454 P\n0.608607 0.114483 0.345635 P\n0.613281 0.391153 0.647411 P\n0.537256 0.249836 0.991210 P\n0.463901 0.751320 0.007636 P\n0.385961 0.612904 0.358634 P\n0.391244 0.881107 0.647190 P\n0.112946 0.109627 0.145277 P\n0.108441 0.382276 0.848545 P\n0.038598 0.247768 0.491817 P\n0.935160 0.099143 0.108578 O\n0.941615 0.129957 0.559642 O\n0.945625 0.333042 0.400981 O\n0.930138 0.414758 0.822437 O\n0.911866 0.637509 0.417906 O\n0.871712 0.793631 0.156661 O\n0.858150 0.569224 0.023215 O\n0.865972 0.006557 0.751907 O\n0.830431 0.731043 0.816995 O\n0.821811 0.823896 0.566701 O\n0.765394 0.528173 0.220494 O\n0.777662 0.955274 0.946664 O\n0.722015 0.021529 0.272863 O\n0.724010 0.449460 0.556069 O\n0.680273 0.323333 0.929353 O\n0.663625 0.227300 0.682973 O\n0.650805 0.075837 0.472776 O\n0.624520 0.289407 0.332391 O\n0.639736 0.504350 0.748405 O\n0.606773 0.141866 0.080917 O\n0.568747 0.836984 0.096154 O\n0.569087 0.917297 0.675404 O\n0.556977 0.619630 0.399645 O\n0.562939 0.629755 0.947573 O\n0.450436 0.372379 0.058024 O\n0.436583 0.399076 0.611741 O\n0.436060 0.067046 0.323947 O\n0.430632 0.169728 0.901746 O\n0.397231 0.860518 0.916684 O\n0.372463 0.506476 0.254619 O\n0.377729 0.705949 0.661367 O\n0.360827 0.929334 0.526010 O\n0.320730 0.773836 0.322061 O\n0.320708 0.679980 0.067909 O\n0.267042 0.550832 0.446847 O\n0.278836 0.974117 0.724325 O\n0.220844 0.052186 0.048918 O\n0.217145 0.475831 0.770963 O\n0.178179 0.161499 0.436865 O\n0.156754 0.273398 0.179026 O\n0.137813 0.993288 0.241633 O\n0.144348 0.423406 0.969470 O\n0.126118 0.204253 0.829916 O\n0.110205 0.353653 0.583246 O\n0.056991 0.581528 0.185601 O\n0.069498 0.668067 0.600306 O\n0.064803 0.875959 0.449638 O\n0.062749 0.897852 0.887922 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0026231472821983,
"density_atomic": 0.0842179821600594,
"volume": 878.6722039879827,
"volume_molar": 7.150659046371709,
"formula_full": "Li6 V8 P12 O48",
"formula_reduced": "Li3V4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -583.7427466500001,
"energy_per_atom": -7.888415495270271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.16674665,
"band_gap": 0.7901000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.293000Z",
"spacegroup": 1
},
{
"id": "mp-1034162",
"created_at": "2022-09-04T14:47:15.853317Z",
"structure_string": "Rb1 Mg14 C1 O16\n1.0\n4.580335 0.000000 0.000000\n0.000000 8.146228 0.000000\n0.000000 0.000000 9.155013\nRb Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.741828 0.000000 Mg\n0.500000 0.258172 0.000000 Mg\n0.500000 0.748344 0.500000 Mg\n0.500000 0.251656 0.500000 Mg\n0.500000 0.000000 0.743043 Mg\n0.500000 0.500000 0.751940 Mg\n0.500000 0.000000 0.256957 Mg\n0.500000 0.500000 0.248060 Mg\n0.000000 0.745512 0.725336 Mg\n0.000000 0.254488 0.725336 Mg\n0.000000 0.745512 0.274664 Mg\n0.000000 0.254488 0.274664 Mg\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.720574 O\n0.000000 0.500000 0.720832 O\n0.000000 0.000000 0.279426 O\n0.000000 0.500000 0.279168 O\n0.500000 0.750592 0.754909 O\n0.500000 0.249408 0.754909 O\n0.500000 0.750592 0.245091 O\n0.500000 0.249408 0.245091 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.659130 0.000000 O\n0.000000 0.340870 0.000000 O\n0.000000 0.750233 0.500000 O\n0.000000 0.249767 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Rb",
"density": 3.3723479330141357,
"density_atomic": 0.0936779134689409,
"volume": 341.5959943494009,
"volume_molar": 6.428559878200803,
"formula_full": "Rb1 Mg14 C1 O16",
"formula_reduced": "RbMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -192.56178983,
"energy_per_atom": -6.0175559321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.56978983,
"band_gap": 3.3515,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9917639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.623000Z",
"spacegroup": 47
},
{
"id": "mp-763359",
"created_at": "2022-09-04T14:47:15.916432Z",
"structure_string": "Li1 Cr2 Co1 O6\n1.0\n5.939355 -2.838989 -0.021677\n0.653131 2.831342 0.009075\n-1.400541 0.336665 5.762587\nLi Cr Co O\n1 2 1 6\ndirect\n0.657925 0.328811 0.161217 Li\n0.014186 0.012067 0.991668 Cr\n0.661400 0.328111 0.665235 Cr\n0.326670 0.664464 0.341746 Co\n0.022929 0.516405 0.219171 O\n0.342194 0.171932 0.547951 O\n0.326056 0.164882 0.127130 O\n0.695971 0.844411 0.908097 O\n0.630098 0.815082 0.425075 O\n0.983788 0.484444 0.779665 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.106060442431397,
"density_atomic": 0.09300765066407643,
"volume": 107.51803672708434,
"volume_molar": 6.474887514093515,
"formula_full": "Li1 Cr2 Co1 O6",
"formula_reduced": "LiCr2CoO6",
"formula_anonymous": "ABC2D6",
"energy": -76.6166547,
"energy_per_atom": -7.66166547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.8586547,
"band_gap": 0.2450999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.101000Z",
"spacegroup": 8
},
{
"id": "mp-1218764",
"created_at": "2022-09-04T14:47:15.865506Z",
"structure_string": "Sr2 Tb1 Cu2 Ir1 O8\n1.0\n2.725167 -2.742195 0.000000\n2.725167 2.742195 0.000000\n0.000000 0.000000 11.851746\nSr Tb Cu Ir O\n2 1 2 1 8\ndirect\n0.502216 0.502216 0.194024 Sr\n0.502216 0.502216 0.805976 Sr\n0.499145 0.499145 0.500000 Tb\n0.999083 0.999083 0.359206 Cu\n0.999083 0.999083 0.640794 Cu\n0.981265 0.981265 0.000000 Ir\n0.993263 0.993263 0.171057 O\n0.993263 0.993263 0.828943 O\n0.498896 0.998953 0.376723 O\n0.998953 0.498896 0.376723 O\n0.498896 0.998953 0.623277 O\n0.998953 0.498896 0.623277 O\n0.934765 0.477003 0.000000 O\n0.477003 0.934765 0.000000 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Cu",
"Ir",
"O"
],
"chemical_system": "Cu-Ir-O-Sr-Tb",
"density": 7.325839016553735,
"density_atomic": 0.07903587191752456,
"volume": 177.1347574252014,
"volume_molar": 7.619503162164414,
"formula_full": "Sr2 Tb1 Cu2 Ir1 O8",
"formula_reduced": "Sr2TbCu2IrO8",
"formula_anonymous": "ABC2D2E8",
"energy": -95.22957693,
"energy_per_atom": -6.802112637857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.73357693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.551252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.995000Z",
"spacegroup": 38
},
{
"id": "mp-1200656",
"created_at": "2022-09-04T14:47:16.648260Z",
"structure_string": "Ru8 N40 O48\n1.0\n14.186528 0.000000 0.000000\n0.000000 11.452017 0.000000\n0.000000 2.326856 11.314883\nRu N O\n8 40 48\ndirect\n0.319463 0.808241 0.565914 Ru\n0.819463 0.191759 0.934086 Ru\n0.680537 0.191759 0.434086 Ru\n0.180537 0.808241 0.065914 Ru\n0.426888 0.183427 0.996368 Ru\n0.926888 0.816573 0.503632 Ru\n0.573112 0.816573 0.003632 Ru\n0.073112 0.183427 0.496368 Ru\n0.399973 0.925579 0.436590 N\n0.899973 0.074421 0.063410 N\n0.600027 0.074421 0.563410 N\n0.100027 0.925579 0.936590 N\n0.397022 0.631975 0.350843 N\n0.897022 0.368025 0.149157 N\n0.602978 0.368025 0.649157 N\n0.102978 0.631975 0.850843 N\n0.467520 0.379148 0.091677 N\n0.967520 0.620852 0.408323 N\n0.532480 0.620852 0.908323 N\n0.032480 0.379148 0.591677 N\n0.272501 0.198902 0.127911 N\n0.772501 0.801098 0.372089 N\n0.727499 0.801098 0.872089 N\n0.227499 0.198902 0.627911 N\n0.508158 0.679426 0.582635 N\n0.008158 0.320574 0.917365 N\n0.491842 0.320574 0.417365 N\n0.991842 0.679426 0.082635 N\n0.331043 0.332389 0.930015 N\n0.831043 0.667611 0.569985 N\n0.668957 0.667611 0.069985 N\n0.168957 0.332389 0.430015 N\n0.341318 0.875417 0.677250 N\n0.841318 0.124583 0.822750 N\n0.658682 0.124583 0.322750 N\n0.158682 0.875417 0.177250 N\n0.427791 0.684654 0.572443 N\n0.927791 0.315346 0.927557 N\n0.572209 0.315346 0.427557 N\n0.072209 0.684654 0.072443 N\n0.366543 0.083440 0.929586 N\n0.866543 0.916560 0.570414 N\n0.633457 0.916560 0.070414 N\n0.133457 0.083440 0.429586 N\n0.513628 0.233476 0.893711 N\n0.013628 0.766524 0.606289 N\n0.486372 0.766524 0.106289 N\n0.986372 0.233476 0.393711 N\n0.205873 0.787135 0.515073 O\n0.705873 0.212865 0.984927 O\n0.794127 0.212865 0.484927 O\n0.294127 0.787135 0.015073 O\n0.478165 0.109608 0.127405 O\n0.978165 0.890392 0.372595 O\n0.521835 0.890392 0.872595 O\n0.021835 0.109608 0.627405 O\n0.453859 0.878863 0.374973 O\n0.953859 0.121137 0.125027 O\n0.546141 0.121137 0.625027 O\n0.046141 0.878863 0.874973 O\n0.388423 0.033156 0.428684 O\n0.888423 0.966844 0.071316 O\n0.611577 0.966844 0.571316 O\n0.111577 0.033156 0.928684 O\n0.324312 0.653107 0.296459 O\n0.824312 0.346893 0.203541 O\n0.675688 0.346893 0.703541 O\n0.175688 0.653107 0.796459 O\n0.470387 0.583216 0.333708 O\n0.970387 0.416784 0.166292 O\n0.529613 0.416784 0.666292 O\n0.029613 0.583216 0.833708 O\n0.410458 0.455633 0.105623 O\n0.910458 0.544367 0.394377 O\n0.589542 0.544367 0.894377 O\n0.089542 0.455633 0.605623 O\n0.547266 0.363248 0.132326 O\n0.047266 0.636752 0.367674 O\n0.452734 0.636752 0.867674 O\n0.952734 0.363248 0.632326 O\n0.266950 0.096408 0.182849 O\n0.766950 0.903592 0.317151 O\n0.733050 0.903592 0.817151 O\n0.233050 0.096408 0.682849 O\n0.231295 0.287789 0.145424 O\n0.731295 0.712211 0.354576 O\n0.768705 0.712211 0.854576 O\n0.268705 0.287789 0.645424 O\n0.590785 0.669842 0.594653 O\n0.090785 0.330158 0.905347 O\n0.409215 0.330158 0.405347 O\n0.909215 0.669842 0.094653 O\n0.291402 0.409551 0.959698 O\n0.791402 0.590449 0.540302 O\n0.708598 0.590449 0.040302 O\n0.208598 0.409551 0.459698 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ru",
"N",
"O"
],
"chemical_system": "N-O-Ru",
"density": 1.930210344224733,
"density_atomic": 0.05222314973541989,
"volume": 1838.2652231121335,
"volume_molar": 11.531554091452161,
"formula_full": "Ru8 N40 O48",
"formula_reduced": "RuN5O6",
"formula_anonymous": "AB5C6",
"energy": -651.12791187,
"energy_per_atom": -6.7825824153125005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.15191187,
"band_gap": 0.0418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0009074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.962000Z",
"spacegroup": 14
},
{
"id": "mp-1097224",
"created_at": "2022-09-04T14:47:15.872699Z",
"structure_string": "Cd2 In1 Bi1\n1.0\n-5.902989 6.078707 8.572806\n5.902989 -6.078707 8.572806\n5.902989 6.078707 -8.572806\nCd In Bi\n2 1 1\ndirect\n0.000000 0.253310 0.253310 Cd\n0.000000 0.746690 0.746690 Cd\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"In",
"Bi"
],
"chemical_system": "Bi-Cd-In",
"density": 0.7403803405416477,
"density_atomic": 0.0032508267124003115,
"volume": 1230.456235868236,
"volume_molar": 185.24951628545693,
"formula_full": "Cd2 In1 Bi1",
"formula_reduced": "Cd2InBi",
"formula_anonymous": "ABC2",
"energy": -4.55966401,
"energy_per_atom": -1.1399160025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.55966401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3603273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.661000Z",
"spacegroup": 71
},
{
"id": "mp-1111578",
"created_at": "2022-09-04T14:47:15.899129Z",
"structure_string": "K2 Tl1 In1 Br6\n1.0\n0.000000 5.840846 5.840846\n5.840846 0.000000 5.840846\n5.840846 5.840846 0.000000\nK Tl In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.731993 0.268007 0.268007 Br\n0.268007 0.268007 0.731993 Br\n0.268007 0.731993 0.731993 Br\n0.268007 0.731993 0.268007 Br\n0.731993 0.268007 0.731993 Br\n0.731993 0.731993 0.268007 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"In",
"Br"
],
"chemical_system": "Br-In-K-Tl",
"density": 3.6534504615932093,
"density_atomic": 0.025092430911003206,
"volume": 398.52655310549966,
"volume_molar": 23.99982999398934,
"formula_full": "K2 Tl1 In1 Br6",
"formula_reduced": "K2TlInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.00314947,
"energy_per_atom": -3.200314947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.79914947,
"band_gap": 2.1232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.936000Z",
"spacegroup": 225
},
{
"id": "mp-776253",
"created_at": "2022-09-04T14:47:15.155956Z",
"structure_string": "Li40 Sb8 S32\n1.0\n6.203618 0.000000 0.000000\n0.000000 15.089273 0.000000\n0.000000 0.000000 17.610060\nLi Sb S\n40 8 32\ndirect\n0.891716 0.919813 0.413444 Li\n0.608284 0.919813 0.913444 Li\n0.329381 0.856120 0.740052 Li\n0.170619 0.856120 0.240052 Li\n0.341681 0.831872 0.496421 Li\n0.158319 0.831872 0.996421 Li\n0.531661 0.778222 0.334445 Li\n0.968339 0.778222 0.834445 Li\n0.469728 0.782965 0.123082 Li\n0.030272 0.782965 0.623082 Li\n0.969728 0.717035 0.123082 Li\n0.530272 0.717035 0.623082 Li\n0.031661 0.721778 0.334445 Li\n0.468339 0.721778 0.834445 Li\n0.841681 0.668128 0.496421 Li\n0.658319 0.668128 0.996421 Li\n0.670619 0.643880 0.240052 Li\n0.829381 0.643880 0.740052 Li\n0.108284 0.580187 0.913444 Li\n0.391716 0.580187 0.413444 Li\n0.891716 0.419813 0.086556 Li\n0.608284 0.419813 0.586556 Li\n0.170619 0.356120 0.259948 Li\n0.329381 0.356120 0.759948 Li\n0.341681 0.331872 0.003579 Li\n0.158319 0.331872 0.503579 Li\n0.531661 0.278222 0.165555 Li\n0.968339 0.278222 0.665555 Li\n0.469728 0.282965 0.376918 Li\n0.030272 0.282965 0.876918 Li\n0.969728 0.217035 0.376918 Li\n0.530272 0.217035 0.876918 Li\n0.468339 0.221778 0.665555 Li\n0.031661 0.221778 0.165555 Li\n0.841681 0.168128 0.003579 Li\n0.658319 0.168128 0.503579 Li\n0.670619 0.143880 0.259948 Li\n0.829381 0.143880 0.759948 Li\n0.108284 0.080187 0.586556 Li\n0.391716 0.080187 0.086556 Li\n0.837066 0.934817 0.124763 Sb\n0.662934 0.934817 0.624763 Sb\n0.337066 0.565183 0.124763 Sb\n0.162934 0.565183 0.624763 Sb\n0.662934 0.434817 0.875237 Sb\n0.837066 0.434817 0.375237 Sb\n0.337066 0.065183 0.375237 Sb\n0.162934 0.065183 0.875237 Sb\n0.243118 0.926409 0.116007 S\n0.256882 0.926409 0.616007 S\n0.737809 0.829994 0.518796 S\n0.762191 0.829994 0.018796 S\n0.781486 0.814933 0.222101 S\n0.718514 0.814933 0.722101 S\n0.220196 0.854087 0.371720 S\n0.279804 0.854087 0.871720 S\n0.779804 0.645913 0.871720 S\n0.720196 0.645913 0.371720 S\n0.281486 0.685067 0.222101 S\n0.218514 0.685067 0.722101 S\n0.262191 0.670006 0.018796 S\n0.237809 0.670006 0.518796 S\n0.743118 0.573591 0.116007 S\n0.756882 0.573591 0.616007 S\n0.256882 0.426409 0.883993 S\n0.243118 0.426409 0.383993 S\n0.737809 0.329994 0.981204 S\n0.762191 0.329994 0.481204 S\n0.781486 0.314933 0.277899 S\n0.718514 0.314933 0.777899 S\n0.220196 0.354087 0.128280 S\n0.279804 0.354087 0.628280 S\n0.779804 0.145913 0.628280 S\n0.720196 0.145913 0.128280 S\n0.281486 0.185067 0.277899 S\n0.218514 0.185067 0.777899 S\n0.262191 0.170006 0.481204 S\n0.237809 0.170006 0.981204 S\n0.743118 0.073591 0.383993 S\n0.756882 0.073591 0.883993 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.294512811697513,
"density_atomic": 0.04853061421526371,
"volume": 1648.4440037199988,
"volume_molar": 12.408952281724746,
"formula_full": "Li40 Sb8 S32",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -336.60336286000006,
"energy_per_atom": -4.20754203575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.50736286000006,
"band_gap": 1.6083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1293764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.293000Z",
"spacegroup": 61
},
{
"id": "mp-1176674",
"created_at": "2022-09-04T14:47:15.898162Z",
"structure_string": "Li3 Mn6 B6 O18\n1.0\n5.306175 0.000000 0.000000\n0.321101 6.065138 0.000000\n2.286127 1.239482 11.535769\nLi Mn B O\n3 6 6 18\ndirect\n0.856362 0.129419 0.467029 Li\n0.192892 0.459866 0.799805 Li\n0.806314 0.534413 0.197959 Li\n0.015457 0.033557 0.786797 Mn\n0.648418 0.628458 0.880313 Mn\n0.313815 0.293494 0.546845 Mn\n0.686746 0.701686 0.453627 Mn\n0.357153 0.368465 0.116057 Mn\n0.983656 0.959861 0.211090 Mn\n0.742394 0.411762 0.664916 B\n0.076203 0.728800 0.995643 B\n0.411406 0.084961 0.330919 B\n0.586870 0.929395 0.670949 B\n0.925230 0.268983 0.002356 B\n0.257014 0.579369 0.335241 B\n0.682291 0.356165 0.986931 O\n0.103461 0.204502 0.914233 O\n0.992131 0.356646 0.681091 O\n0.554081 0.483531 0.750355 O\n0.679898 0.381550 0.556696 O\n0.013067 0.714460 0.885735 O\n0.659986 0.022849 0.347838 O\n0.640075 0.910975 0.784324 O\n0.221162 0.144825 0.420843 O\n0.767590 0.876259 0.579873 O\n0.343275 0.076776 0.222727 O\n0.346904 0.026448 0.656560 O\n0.979030 0.271789 0.115265 O\n0.312614 0.578536 0.447503 O\n0.446858 0.519401 0.247942 O\n0.010683 0.652139 0.315851 O\n0.897042 0.792710 0.085240 O\n0.322657 0.653203 0.008187 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1457550565598464,
"density_atomic": 0.08888840904163037,
"volume": 371.2520041228845,
"volume_molar": 6.774944928060942,
"formula_full": "Li3 Mn6 B6 O18",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -269.62586976,
"energy_per_atom": -8.170480901818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.25186976,
"band_gap": 0.0870000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9985368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.824000Z",
"spacegroup": 1
},
{
"id": "mp-1030894",
"created_at": "2022-09-04T14:47:15.922561Z",
"structure_string": "Li1 La1 Mg6 O8\n1.0\n8.944418 0.000000 0.000000\n0.000000 4.461219 0.000000\n0.000000 0.000000 4.461219\nLi La Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267066 0.000000 0.500000 Mg\n0.732934 0.000000 0.500000 Mg\n0.267066 0.500000 0.000000 Mg\n0.732934 0.500000 0.000000 Mg\n0.265466 0.000000 0.000000 O\n0.734534 0.000000 0.000000 O\n0.272599 0.500000 0.500000 O\n0.727401 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"La",
"Mg",
"O"
],
"chemical_system": "La-Li-Mg-O",
"density": 3.9147098383235877,
"density_atomic": 0.08987953345180905,
"volume": 178.01605533009095,
"volume_molar": 6.700235892110975,
"formula_full": "Li1 La1 Mg6 O8",
"formula_reduced": "LiLaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -102.89705233,
"energy_per_atom": -6.431065770625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.40105233,
"band_gap": 3.8675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.637000Z",
"spacegroup": 123
},
{
"id": "mp-1094177",
"created_at": "2022-09-04T14:47:16.775687Z",
"structure_string": "La4 Mg2\n1.0\n1.966734 6.616000 0.000000\n-1.966734 6.616000 0.000000\n0.000000 2.274254 7.636844\nLa Mg\n4 2\ndirect\n0.854297 0.854297 0.556578 La\n0.145703 0.145703 0.443422 La\n0.832932 0.832932 0.097290 La\n0.167068 0.167068 0.902710 La\n0.488043 0.488043 0.776120 Mg\n0.511957 0.511957 0.223880 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.048562019165181,
"density_atomic": 0.030190215510154026,
"volume": 198.73988637086708,
"volume_molar": 19.947326172529454,
"formula_full": "La4 Mg2",
"formula_reduced": "La2Mg",
"formula_anonymous": "AB2",
"energy": -23.20543837,
"energy_per_atom": -3.8675730616666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.20543837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0707009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.125000Z",
"spacegroup": 12
}
]
}