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=decomposes_to&page=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12170",
"results": [
{
"id": "mp-1102006",
"created_at": "2022-09-04T14:48:01.105425Z",
"structure_string": "Zr8 Co2 P2\n1.0\n6.418100 0.000000 0.000000\n0.000000 6.418100 0.000000\n0.000000 0.000000 5.462872\nZr Co P\n8 2 2\ndirect\n0.160865 0.667092 0.500000 Zr\n0.839135 0.332908 0.500000 Zr\n0.667092 0.839135 0.500000 Zr\n0.332908 0.160865 0.500000 Zr\n0.160865 0.332908 0.000000 Zr\n0.839135 0.667092 0.000000 Zr\n0.667092 0.160865 0.000000 Zr\n0.332908 0.839135 0.000000 Zr\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.500000 0.500000 0.250000 P\n0.500000 0.500000 0.750000 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Co",
"P"
],
"chemical_system": "Co-P-Zr",
"density": 6.712254103002365,
"density_atomic": 0.053327013490552314,
"volume": 225.0266649964559,
"volume_molar": 11.29285209468352,
"formula_full": "Zr8 Co2 P2",
"formula_reduced": "Zr4CoP",
"formula_anonymous": "ABC4",
"energy": -100.83706984,
"energy_per_atom": -8.403089153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.83706984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.437000Z",
"spacegroup": 124
},
{
"id": "mp-1048097",
"created_at": "2022-09-04T14:48:01.201435Z",
"structure_string": "Be12 Si12 Ni8 O48\n1.0\n7.621798 0.004158 0.007182\n0.004314 7.977783 -0.013454\n0.012953 -0.021011 13.741723\nBe Si Ni O\n12 12 8 48\ndirect\n0.858182 0.921419 0.765310 Be\n0.643996 0.930682 0.405046 Be\n0.144025 0.569483 0.095108 Be\n0.355949 0.069307 0.594962 Be\n0.856086 0.430548 0.904866 Be\n0.140777 0.611340 0.417651 Be\n0.640707 0.888524 0.082413 Be\n0.859177 0.388566 0.582330 Be\n0.359356 0.111365 0.917626 Be\n0.641715 0.421552 0.265299 Be\n0.141858 0.078468 0.234666 Be\n0.358241 0.578344 0.734646 Be\n0.230972 0.921571 0.770708 Si\n0.731074 0.578519 0.729375 Si\n0.768970 0.078391 0.229321 Si\n0.268965 0.421541 0.270593 Si\n0.734228 0.114400 0.925738 Si\n0.233972 0.385719 0.574285 Si\n0.265834 0.885612 0.074306 Si\n0.765973 0.614286 0.425701 Si\n0.235911 0.449508 0.903268 Si\n0.735753 0.050509 0.596744 Si\n0.764149 0.550554 0.096751 Si\n0.264184 0.949497 0.403288 Si\n0.449505 0.248817 0.090511 Ni\n0.050579 0.748707 0.590375 Ni\n0.550492 0.751218 0.909515 Ni\n0.949364 0.251310 0.409623 Ni\n0.561329 0.250810 0.426718 Ni\n0.061146 0.249437 0.073075 Ni\n0.438652 0.749149 0.573224 Ni\n0.938809 0.750636 0.926999 Ni\n0.116689 0.749499 0.040999 O\n0.040711 0.906837 0.824560 O\n0.541068 0.593092 0.675493 O\n0.959262 0.093130 0.175484 O\n0.458945 0.406942 0.324483 O\n0.541887 0.187833 0.957154 O\n0.042072 0.311874 0.542906 O\n0.458191 0.812098 0.042915 O\n0.957866 0.688143 0.457067 O\n0.039233 0.526237 0.884476 O\n0.539160 0.973638 0.615558 O\n0.960829 0.473833 0.115549 O\n0.119470 0.074180 0.352678 O\n0.619724 0.425611 0.147439 O\n0.880462 0.925828 0.647344 O\n0.380369 0.574393 0.852551 O\n0.616411 0.750534 0.459011 O\n0.460813 0.026282 0.384432 O\n0.383501 0.249439 0.540939 O\n0.883345 0.250551 0.959028 O\n0.756665 0.071966 0.476009 O\n0.616065 0.060066 0.146262 O\n0.884047 0.560069 0.646025 O\n0.383838 0.939932 0.853775 O\n0.739230 0.425301 0.808570 O\n0.238723 0.075025 0.691558 O\n0.260894 0.574686 0.191376 O\n0.761290 0.924947 0.308455 O\n0.744016 0.071794 0.808952 O\n0.243948 0.428582 0.691029 O\n0.256092 0.928356 0.191051 O\n0.756146 0.571384 0.308957 O\n0.250390 0.255446 0.864925 O\n0.750102 0.244561 0.634984 O\n0.749690 0.744592 0.135056 O\n0.249806 0.755548 0.364934 O\n0.750787 0.746986 0.801160 O\n0.250996 0.753149 0.698725 O\n0.249198 0.253019 0.198843 O\n0.748900 0.246807 0.301312 O\n0.754282 0.925852 0.977005 O\n0.253889 0.574227 0.522942 O\n0.245672 0.074162 0.022986 O\n0.746012 0.425771 0.477043 O\n0.743401 0.572150 0.976096 O\n0.243275 0.928022 0.524019 O\n0.256705 0.427848 0.023886 O\n0.116006 0.439989 0.353962 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Be",
"Si",
"Ni",
"O"
],
"chemical_system": "Be-Ni-O-Si",
"density": 3.3440607066899912,
"density_atomic": 0.09574382591366115,
"volume": 835.5630165870074,
"volume_molar": 6.2898476246714665,
"formula_full": "Be12 Si12 Ni8 O48",
"formula_reduced": "Be3Si3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -594.74226869,
"energy_per_atom": -7.434278358624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.43826869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.3507861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.444000Z",
"spacegroup": 14
},
{
"id": "mp-1908",
"created_at": "2022-09-04T14:48:01.242830Z",
"structure_string": "Pr20 Ge16\n1.0\n8.017251 0.000000 0.000000\n0.000000 8.110656 0.000000\n0.000000 0.000000 15.358135\nPr Ge\n20 16\ndirect\n0.380298 0.160058 0.114331 Pr\n0.880298 0.339942 0.385669 Pr\n0.119702 0.660058 0.885669 Pr\n0.619702 0.839942 0.614331 Pr\n0.380298 0.160058 0.385669 Pr\n0.880298 0.339942 0.114331 Pr\n0.119702 0.660058 0.614331 Pr\n0.619702 0.839942 0.885669 Pr\n0.024647 0.820998 0.397233 Pr\n0.524647 0.679002 0.102767 Pr\n0.475353 0.320998 0.602767 Pr\n0.975353 0.179002 0.897233 Pr\n0.975353 0.179002 0.602767 Pr\n0.475353 0.320998 0.897233 Pr\n0.524647 0.679002 0.397233 Pr\n0.024647 0.820998 0.102767 Pr\n0.285058 0.997252 0.750000 Pr\n0.785058 0.502748 0.750000 Pr\n0.214942 0.497252 0.250000 Pr\n0.714942 0.002748 0.250000 Pr\n0.777574 0.531935 0.545042 Ge\n0.277574 0.968065 0.954958 Ge\n0.722426 0.031935 0.454958 Ge\n0.222426 0.468065 0.045042 Ge\n0.222426 0.468065 0.454958 Ge\n0.722426 0.031935 0.045042 Ge\n0.277574 0.968065 0.545042 Ge\n0.777574 0.531935 0.954958 Ge\n0.910447 0.891392 0.750000 Ge\n0.410447 0.608608 0.750000 Ge\n0.589553 0.391392 0.250000 Ge\n0.089553 0.108608 0.250000 Ge\n0.175324 0.367676 0.750000 Ge\n0.675324 0.132324 0.750000 Ge\n0.324676 0.867676 0.250000 Ge\n0.824676 0.632324 0.250000 Ge\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Pr",
"Ge"
],
"chemical_system": "Ge-Pr",
"density": 6.618431953913028,
"density_atomic": 0.0360481148124297,
"volume": 998.665261340848,
"volume_molar": 16.705841044213262,
"formula_full": "Pr20 Ge16",
"formula_reduced": "Pr5Ge4",
"formula_anonymous": "A4B5",
"energy": -197.85687473,
"energy_per_atom": -5.496024298055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.85687473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.514474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.490000Z",
"spacegroup": 62
},
{
"id": "mp-1233764",
"created_at": "2022-09-04T14:48:01.248925Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-5.699758 5.245743 3.668357\n-0.004543 4.850627 -3.071908\n-5.098652 0.118549 -2.917832\nCa Mn O F\n1 6 5 7\ndirect\n0.457087 0.715172 0.749669 Ca\n0.839045 0.688363 0.653347 Mn\n0.703803 0.330188 0.339190 Mn\n0.205868 0.664634 0.525314 Mn\n0.143012 0.244189 0.320988 Mn\n0.536374 0.021698 0.086428 Mn\n0.984296 0.016673 0.998661 Mn\n0.709496 0.534667 0.531995 O\n0.948207 0.210949 0.236285 O\n0.735151 0.107449 0.116048 O\n0.006598 0.841419 0.735433 O\n0.330473 0.921580 0.406449 O\n0.621853 0.016887 0.680845 F\n0.361315 0.367233 0.020742 F\n0.233167 0.971744 0.950612 F\n0.427315 0.421584 0.460454 F\n0.641012 0.643754 0.026665 F\n0.077963 0.365286 0.673558 F\n0.056484 0.666534 0.289399 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 3.8486296254573173,
"density_atomic": 0.07557384136671541,
"volume": 251.4097425298811,
"volume_molar": 7.968551883948962,
"formula_full": "Ca1 Mn6 O5 F7",
"formula_reduced": "CaMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -143.4028388,
"energy_per_atom": -7.547517831578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.7258388,
"band_gap": 0.5447000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.405000Z",
"spacegroup": 1
},
{
"id": "mp-1104757",
"created_at": "2022-09-04T14:48:01.447604Z",
"structure_string": "Gd5 Fe2 B6\n1.0\n-2.716250 -4.704683 0.000000\n-5.432500 0.000000 0.000000\n-2.716250 -1.568228 -7.756207\nGd Fe B\n5 2 6\ndirect\n0.000000 0.000000 0.000000 Gd\n0.748936 0.748936 0.753192 Gd\n0.251064 0.251064 0.246808 Gd\n0.583594 0.583594 0.249218 Gd\n0.416406 0.416406 0.750782 Gd\n0.882516 0.882516 0.352453 Fe\n0.117484 0.117484 0.647547 Fe\n0.500000 0.167543 0.500000 B\n0.832457 0.500000 0.500000 B\n0.167543 0.832457 0.500000 B\n0.167543 0.500000 0.500000 B\n0.832457 0.167543 0.500000 B\n0.500000 0.832457 0.500000 B\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Gd",
"density": 8.065074681291325,
"density_atomic": 0.06557885958714714,
"volume": 198.2346152684223,
"volume_molar": 9.18305197423757,
"formula_full": "Gd5 Fe2 B6",
"formula_reduced": "Gd5(FeB3)2",
"formula_anonymous": "A2B5C6",
"energy": -133.46423257,
"energy_per_atom": -10.266479428461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.46423257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.4930151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.685000Z",
"spacegroup": 166
},
{
"id": "mp-1177029",
"created_at": "2022-09-04T14:48:00.793799Z",
"structure_string": "Li5 V6 O5 F19\n1.0\n5.245320 0.000000 0.000000\n0.020545 5.429688 0.000000\n0.026179 2.606768 15.859532\nLi V O F\n5 6 5 19\ndirect\n0.278743 0.200472 0.151801 Li\n0.203539 0.478972 0.489654 Li\n0.700334 0.687084 0.169807 Li\n0.043911 0.669683 0.881746 Li\n0.796401 0.959775 0.505220 Li\n0.027909 0.027240 0.001717 V\n0.500552 0.160478 0.673671 V\n0.968963 0.355744 0.328961 V\n0.467402 0.811321 0.336200 V\n0.968313 0.682058 0.669462 V\n0.533732 0.521445 0.995714 V\n0.221061 0.260690 0.022200 O\n0.724157 0.566221 0.310396 O\n0.224335 0.599513 0.358427 O\n0.792326 0.707723 0.983427 O\n0.723598 0.894775 0.644722 O\n0.772742 0.054854 0.318484 F\n0.272656 0.110305 0.351567 F\n0.083136 0.012371 0.886858 F\n0.570703 0.419026 0.118554 F\n0.933194 0.266752 0.452567 F\n0.583249 0.107416 0.779675 F\n0.077467 0.390190 0.215710 F\n0.418046 0.228359 0.559504 F\n0.789729 0.383798 0.645942 F\n0.721574 0.228982 0.967516 F\n0.290256 0.762566 0.030322 F\n0.283383 0.445631 0.684052 F\n0.916168 0.578625 0.782442 F\n0.572509 0.772229 0.452860 F\n0.907657 0.941306 0.116088 F\n0.427577 0.897660 0.216522 F\n0.385902 0.569673 0.887655 F\n0.072721 0.727411 0.551300 F\n0.213414 0.936123 0.694621 F\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.872375246679677,
"density_atomic": 0.07748735088816018,
"volume": 451.6866249630414,
"volume_molar": 7.771772671247901,
"formula_full": "Li5 V6 O5 F19",
"formula_reduced": "Li5V6O5F19",
"formula_anonymous": "A5B5C6D19",
"energy": -228.92723096,
"energy_per_atom": -6.540778027428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.51423096,
"band_gap": 0.4375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.833000Z",
"spacegroup": 1
},
{
"id": "mp-1100671",
"created_at": "2022-09-04T14:48:00.823295Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.449859 6.481443 0.000000\n-1.449859 6.481443 0.000000\n0.000000 0.617527 15.340091\nLi Mn Co O\n9 2 5 16\ndirect\n0.692900 0.692900 0.935323 Li\n0.058631 0.058631 0.815726 Li\n0.435879 0.435879 0.692752 Li\n0.314265 0.314265 0.057782 Li\n0.935229 0.935229 0.188437 Li\n0.562657 0.562657 0.309008 Li\n0.812956 0.812956 0.561953 Li\n0.189116 0.189116 0.434811 Li\n0.374371 0.374371 0.878017 Li\n0.994028 0.994028 0.996906 Mn\n0.128329 0.128329 0.626212 Mn\n0.764926 0.764926 0.759744 Co\n0.499982 0.499982 0.498613 Co\n0.871422 0.871422 0.375200 Co\n0.248713 0.248713 0.249536 Co\n0.626081 0.626081 0.123774 Co\n0.528490 0.528490 0.917298 O\n0.901031 0.901031 0.775402 O\n0.267638 0.267638 0.659236 O\n0.145474 0.145474 0.036182 O\n0.775730 0.775730 0.160552 O\n0.401711 0.401711 0.287956 O\n0.655450 0.655450 0.542780 O\n0.025444 0.025444 0.416086 O\n0.856990 0.856990 0.972179 O\n0.216850 0.216850 0.836727 O\n0.595346 0.595346 0.705910 O\n0.474223 0.474223 0.084296 O\n0.096541 0.096541 0.212860 O\n0.720908 0.720908 0.341298 O\n0.982553 0.982553 0.583752 O\n0.346135 0.346135 0.463692 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1642123547687975,
"density_atomic": 0.11099273980526166,
"volume": 288.30714563983605,
"volume_molar": 5.425706916115353,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.67196377,
"energy_per_atom": -6.5209988678125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.15396377,
"band_gap": 0.1631999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0017453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.952000Z",
"spacegroup": 8
},
{
"id": "mp-1111109",
"created_at": "2022-09-04T14:48:00.896344Z",
"structure_string": "K2 Li1 Nb1 F6\n1.0\n0.000000 4.191687 4.191687\n4.191687 0.000000 4.191687\n4.191687 4.191687 0.000000\nK Li Nb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.748569 0.251431 0.251431 F\n0.251431 0.251431 0.748569 F\n0.251431 0.748569 0.748569 F\n0.251431 0.748569 0.251431 F\n0.748569 0.251431 0.748569 F\n0.748569 0.748569 0.251431 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Nb",
"F"
],
"chemical_system": "F-K-Li-Nb",
"density": 3.2922027651350385,
"density_atomic": 0.06788963397211976,
"volume": 147.29789240146295,
"volume_molar": 8.870486416929444,
"formula_full": "K2 Li1 Nb1 F6",
"formula_reduced": "K2LiNbF6",
"formula_anonymous": "ABC2D6",
"energy": -56.04230059,
"energy_per_atom": -5.604230059000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.270300590000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0027761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.462000Z",
"spacegroup": 225
},
{
"id": "mp-26704",
"created_at": "2022-09-04T14:48:00.932483Z",
"structure_string": "Fe4 P6 O24\n1.0\n7.146799 -0.010505 -3.839099\n2.545282 6.664979 -3.846946\n0.028056 0.028573 8.562064\nFe P O\n4 6 24\ndirect\n0.859773 0.357819 0.077173 Fe\n0.647150 0.149376 0.444087 Fe\n0.352850 0.850624 0.555913 Fe\n0.140228 0.642181 0.922827 Fe\n0.533684 0.748659 0.252369 P\n0.248327 0.468620 0.253143 P\n0.751673 0.531380 0.746857 P\n0.466316 0.251341 0.747631 P\n0.032379 0.966771 0.749383 P\n0.967621 0.033229 0.250617 P\n0.744006 0.607081 0.234468 O\n0.825219 0.985665 0.596015 O\n0.818324 0.007128 0.292876 O\n0.884049 0.246004 0.238276 O\n0.174781 0.014335 0.403985 O\n0.181676 0.992872 0.707124 O\n0.115951 0.753996 0.761724 O\n0.509232 0.965967 0.296693 O\n0.218216 0.670860 0.413989 O\n0.374574 0.697251 0.064936 O\n0.190781 0.498203 0.066856 O\n0.105619 0.385881 0.239199 O\n0.520639 0.710024 0.407849 O\n0.535996 0.685928 0.712121 O\n0.781784 0.329140 0.586011 O\n0.012167 0.121476 0.939866 O\n0.987833 0.878524 0.060134 O\n0.255994 0.392919 0.765532 O\n0.464004 0.314072 0.287879 O\n0.479361 0.289976 0.592151 O\n0.894381 0.614119 0.760801 O\n0.809219 0.501797 0.933144 O\n0.625426 0.302749 0.935064 O\n0.490768 0.034033 0.703307 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.218114975291811,
"density_atomic": 0.0830699972380175,
"volume": 409.29338064838277,
"volume_molar": 7.249477501178887,
"formula_full": "Fe4 P6 O24",
"formula_reduced": "Fe2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -253.47263941,
"energy_per_atom": -7.455077629705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.96063941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0002501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.209000Z",
"spacegroup": 2
},
{
"id": "mp-764013",
"created_at": "2022-09-04T14:48:01.028053Z",
"structure_string": "Li10 V6 Cr2 O16\n1.0\n5.230898 2.984628 0.000000\n-5.230898 2.984628 0.000000\n0.000000 0.055336 9.923193\nLi V Cr O\n10 6 2 16\ndirect\n0.014891 0.014839 0.486832 Li\n0.346763 0.683481 0.274383 Li\n0.209053 0.405670 0.055397 Li\n0.623605 0.819320 0.058332 Li\n0.208964 0.818375 0.058393 Li\n0.818375 0.208964 0.558393 Li\n0.683481 0.346763 0.774383 Li\n0.405670 0.209053 0.555397 Li\n0.819320 0.623605 0.558332 Li\n0.014839 0.014891 0.986832 Li\n0.188341 0.354374 0.786621 V\n0.354374 0.188341 0.286621 V\n0.671950 0.841279 0.788919 V\n0.186489 0.846224 0.786966 V\n0.846224 0.186489 0.286966 V\n0.841279 0.671950 0.288919 V\n0.346261 0.681938 0.527138 Cr\n0.681938 0.346261 0.027138 Cr\n0.181429 0.349918 0.410835 O\n0.496917 0.519055 0.657540 O\n0.017719 0.023117 0.176898 O\n0.681745 0.855823 0.411061 O\n0.035331 0.524088 0.659443 O\n0.332430 0.674285 0.906648 O\n0.496276 0.991536 0.659756 O\n0.856060 0.185529 0.910876 O\n0.185529 0.856060 0.410876 O\n0.524088 0.035331 0.159443 O\n0.349918 0.181429 0.910835 O\n0.991536 0.496276 0.159756 O\n0.674285 0.332430 0.406648 O\n0.519055 0.496917 0.157540 O\n0.855823 0.681745 0.911061 O\n0.023117 0.017719 0.676898 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.939246174481527,
"density_atomic": 0.10973142589662806,
"volume": 309.84742722681403,
"volume_molar": 5.488073002599208,
"formula_full": "Li10 V6 Cr2 O16",
"formula_reduced": "Li5V3CrO8",
"formula_anonymous": "AB3C5D8",
"energy": -250.00122371,
"energy_per_atom": -7.352977167941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.81122371,
"band_gap": 0.4548999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9997991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.041000Z",
"spacegroup": 9
},
{
"id": "mp-1305382",
"created_at": "2022-09-04T14:48:01.105500Z",
"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n-0.087580 -3.310863 5.216609\n1.837859 -2.721410 -5.217698\n8.674728 2.673038 5.018768\nLi Mn Nb O\n8 6 2 16\ndirect\n0.248958 0.743255 0.248486 Li\n0.750266 0.244651 0.748234 Li\n0.749160 0.747994 0.749817 Li\n0.255833 0.249681 0.248158 Li\n0.246800 0.241280 0.748186 Li\n0.747033 0.740714 0.248421 Li\n0.747719 0.246476 0.250345 Li\n0.248149 0.747382 0.749770 Li\n0.498900 0.996630 0.498633 Mn\n0.999974 0.498657 0.499157 Mn\n0.499770 0.497896 0.998233 Mn\n0.999267 0.497347 0.999178 Mn\n0.499709 0.998708 0.999382 Mn\n0.999627 0.997916 0.498163 Mn\n0.499094 0.497787 0.500496 Nb\n0.999047 0.998000 0.000494 Nb\n0.378736 0.661142 0.892203 O\n0.877822 0.160855 0.392489 O\n0.120119 0.836417 0.606795 O\n0.619585 0.336507 0.107358 O\n0.853036 0.601517 0.385989 O\n0.353151 0.101434 0.886242 O\n0.379867 0.153448 0.381618 O\n0.879493 0.653330 0.881832 O\n0.898207 0.119104 0.872895 O\n0.398007 0.618646 0.372701 O\n0.644749 0.894137 0.112996 O\n0.144741 0.393968 0.612966 O\n0.120114 0.343542 0.117403 O\n0.619706 0.843327 0.617428 O\n0.599375 0.375967 0.626591 O\n0.099793 0.876069 0.126483 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.171971673344611,
"density_atomic": 0.09722053976861766,
"volume": 329.14855313660223,
"volume_molar": 6.194309118559246,
"formula_full": "Li8 Mn6 Nb2 O16",
"formula_reduced": "Li4Mn3NbO8",
"formula_anonymous": "AB3C4D8",
"energy": -244.04464384,
"energy_per_atom": -7.62639512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.04464384,
"band_gap": 0.411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.482000Z",
"spacegroup": 2
},
{
"id": "mp-1221774",
"created_at": "2022-09-04T14:48:01.452893Z",
"structure_string": "Mn1 Cr1 Te2\n1.0\n2.087646 -3.615910 0.000000\n2.087646 3.615910 0.000000\n0.000000 0.000000 5.900384\nMn Cr Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.255423 Te\n0.666667 0.333333 0.744577 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"Te"
],
"chemical_system": "Cr-Mn-Te",
"density": 6.750467189126037,
"density_atomic": 0.04490298877806962,
"volume": 89.08092999710475,
"volume_molar": 13.41144748685678,
"formula_full": "Mn1 Cr1 Te2",
"formula_reduced": "MnCrTe2",
"formula_anonymous": "ABC2",
"energy": -26.20411685,
"energy_per_atom": -6.5510292125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.36011685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3171936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.331000Z",
"spacegroup": 164
}
]
}