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=band_gap&page=10377",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10375",
"results": [
{
"id": "mp-753190",
"created_at": "2022-09-04T14:45:10.599585Z",
"structure_string": "Li4 P4 W2 O16\n1.0\n8.095051 0.000000 0.000000\n0.000000 5.124941 0.000000\n0.000000 4.834039 7.753009\nLi P W O\n4 4 2 16\ndirect\n0.630298 0.489773 0.911555 Li\n0.130298 0.510227 0.588445 Li\n0.869702 0.489773 0.411555 Li\n0.369702 0.510227 0.088445 Li\n0.806209 0.169572 0.797316 P\n0.306209 0.830428 0.702684 P\n0.693791 0.169572 0.297316 P\n0.193791 0.830428 0.202684 P\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.842206 0.236111 0.941896 O\n0.427629 0.688076 0.848582 O\n0.806260 0.808153 0.885879 O\n0.125763 0.701870 0.765743 O\n0.625763 0.298130 0.734257 O\n0.306260 0.191847 0.614121 O\n0.927629 0.311924 0.651418 O\n0.342206 0.763889 0.558104 O\n0.657794 0.236111 0.441896 O\n0.072371 0.688076 0.348582 O\n0.693740 0.808153 0.385879 O\n0.374237 0.701870 0.265743 O\n0.874237 0.298130 0.234257 O\n0.193740 0.191847 0.114121 O\n0.572371 0.311924 0.151418 O\n0.157794 0.763889 0.058104 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.002733071415468,
"density_atomic": 0.08083409876063843,
"volume": 321.6464388004101,
"volume_molar": 7.450000497726135,
"formula_full": "Li4 P4 W2 O16",
"formula_reduced": "Li2P2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -201.79769139,
"energy_per_atom": -7.761449668846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.92969139,
"band_gap": 2.7776000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.284000Z",
"spacegroup": 14
},
{
"id": "mp-1177958",
"created_at": "2022-09-04T14:48:17.179556Z",
"structure_string": "Li8 Fe4 B4 O16\n1.0\n4.891676 0.000000 0.000000\n0.000000 6.425973 0.000000\n0.000000 0.058527 9.928472\nLi Fe B O\n8 4 4 16\ndirect\n0.675130 0.002214 0.415462 Li\n0.824870 0.002214 0.915462 Li\n0.151789 0.742066 0.346119 Li\n0.348211 0.742066 0.846119 Li\n0.651789 0.257934 0.153881 Li\n0.848211 0.257934 0.653881 Li\n0.175130 0.997786 0.084538 Li\n0.324870 0.997786 0.584538 Li\n0.650181 0.738346 0.167754 Fe\n0.849819 0.738346 0.667754 Fe\n0.150181 0.261654 0.332246 Fe\n0.349819 0.261654 0.832246 Fe\n0.152848 0.500236 0.082745 B\n0.347152 0.500236 0.582745 B\n0.652848 0.499764 0.417255 B\n0.847152 0.499764 0.917255 B\n0.771437 0.989567 0.112678 O\n0.728563 0.989567 0.612678 O\n0.263379 0.689284 0.139150 O\n0.236621 0.689284 0.639150 O\n0.749989 0.689004 0.354692 O\n0.750011 0.689004 0.854692 O\n0.832047 0.506970 0.073290 O\n0.667953 0.506970 0.573290 O\n0.332047 0.493030 0.426710 O\n0.167953 0.493030 0.926710 O\n0.249989 0.310996 0.145308 O\n0.250011 0.310996 0.645308 O\n0.763379 0.310716 0.360850 O\n0.736621 0.310716 0.860850 O\n0.271437 0.010433 0.387322 O\n0.228563 0.010433 0.887322 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.0761316830057743,
"density_atomic": 0.10253472776400158,
"volume": 312.0893837417953,
"volume_molar": 5.8732693706085835,
"formula_full": "Li8 Fe4 B4 O16",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -227.17330053,
"energy_per_atom": -7.0991656415625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.15730053,
"band_gap": 2.778,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.231000Z",
"spacegroup": 14
},
{
"id": "mp-757672",
"created_at": "2022-09-04T14:41:31.852220Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000003 -0.000936 5.098754\n10.955038 -0.000169 0.000008\n-0.000094 6.287895 -0.001209\nLi Co P O\n4 4 4 16\ndirect\n0.247145 0.167508 0.533994 Li\n0.747146 0.332487 0.033997 Li\n0.247008 0.667560 0.965992 Li\n0.747006 0.832442 0.465996 Li\n0.746189 0.585317 0.703009 Co\n0.246206 0.914682 0.203015 Co\n0.746339 0.085285 0.797010 Co\n0.246333 0.414716 0.297022 Co\n0.250192 0.171688 0.036591 P\n0.750187 0.328301 0.536594 P\n0.249996 0.671711 0.463459 P\n0.750005 0.828302 0.963463 P\n0.183528 0.091466 0.236163 O\n0.683526 0.408529 0.736168 O\n0.183331 0.591505 0.263958 O\n0.683331 0.908503 0.763954 O\n0.132958 0.111856 0.832180 O\n0.632955 0.388135 0.332190 O\n0.132775 0.611930 0.667756 O\n0.632777 0.888082 0.167771 O\n0.633654 0.198110 0.563733 O\n0.133656 0.301885 0.063740 O\n0.633540 0.698127 0.936216 O\n0.133539 0.801875 0.436221 O\n0.552619 0.178959 0.013760 O\n0.052621 0.321030 0.513753 O\n0.552412 0.678963 0.486149 O\n0.052424 0.821048 0.986146 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0418300428146394,
"density_atomic": 0.07972138194970411,
"volume": 351.223214089102,
"volume_molar": 7.553984405086384,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -203.03941041,
"energy_per_atom": -7.251407514642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.49541041,
"band_gap": 2.778,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.295000Z",
"spacegroup": 33
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "As-C-Cu-H-I-N-O",
"density": 2.7809153143879164,
"density_atomic": 0.06529206975590833,
"volume": 1286.5268372411915,
"volume_molar": 9.223387744504839,
"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -446.29117965,
"energy_per_atom": -5.312990233928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.07717965000006,
"band_gap": 2.778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
},
{
"id": "mp-753554",
"created_at": "2022-09-04T14:43:16.856300Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n-2.584553 4.476784 0.003632\n-7.753851 -4.475707 -0.000981\n5.167041 0.005379 9.407950\nLi Co P O\n4 4 4 16\ndirect\n0.114661 0.115146 0.230175 Li\n0.614696 0.615187 0.230174 Li\n0.865272 0.865312 0.730249 Li\n0.365141 0.365246 0.730150 Li\n0.062565 0.395976 0.125517 Co\n0.313081 0.979412 0.625492 Co\n0.562635 0.895924 0.125450 Co\n0.813094 0.479436 0.625563 Co\n0.380386 0.713569 0.760452 P\n0.880415 0.213694 0.760545 P\n0.630018 0.296802 0.260550 P\n0.130100 0.796893 0.260500 P\n0.461140 0.793744 0.922278 O\n0.961565 0.293905 0.922354 O\n0.710724 0.377170 0.422384 O\n0.211367 0.877407 0.422310 O\n0.212012 0.828119 0.704179 O\n0.712040 0.328229 0.704328 O\n0.635667 0.684242 0.703390 O\n0.135473 0.184193 0.703291 O\n0.745208 0.410041 0.203957 O\n0.245008 0.909917 0.203656 O\n0.208447 0.543730 0.703138 O\n0.708328 0.043886 0.703388 O\n0.317915 0.269678 0.203866 O\n0.817981 0.769811 0.203979 O\n0.741816 0.125922 0.203178 O\n0.241761 0.625927 0.203146 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.453401690380015,
"density_atomic": 0.06429963886274677,
"volume": 435.46123267921394,
"volume_molar": 9.365745852561922,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.93440923,
"energy_per_atom": -7.2476574725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.39040923,
"band_gap": 2.7781,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.588000Z",
"spacegroup": 173
},
{
"id": "mp-1214880",
"created_at": "2022-09-04T14:43:04.207116Z",
"structure_string": "Al4 Te8 O22\n1.0\n7.628737 0.000000 0.000000\n0.000000 6.948761 0.000000\n0.000000 1.676285 9.531379\nAl Te O\n4 8 22\ndirect\n0.496976 0.818256 0.114715 Al\n0.503024 0.181744 0.885285 Al\n0.996976 0.181744 0.385285 Al\n0.003024 0.818256 0.614715 Al\n0.640167 0.354634 0.177115 Te\n0.359833 0.645366 0.822885 Te\n0.140167 0.645366 0.322885 Te\n0.859833 0.354634 0.677115 Te\n0.643904 0.824161 0.413908 Te\n0.356096 0.175839 0.586092 Te\n0.143904 0.175839 0.086092 Te\n0.856096 0.824161 0.913908 Te\n0.355059 0.664771 0.015870 O\n0.644941 0.335229 0.984130 O\n0.855059 0.335229 0.484130 O\n0.144941 0.664771 0.515870 O\n0.865141 0.942453 0.451178 O\n0.134859 0.057547 0.548822 O\n0.365141 0.057547 0.048822 O\n0.634859 0.942453 0.951178 O\n0.879851 0.291761 0.215681 O\n0.120149 0.708239 0.784319 O\n0.379851 0.708239 0.284319 O\n0.620149 0.291761 0.715681 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.626136 0.969321 0.231236 O\n0.373864 0.030679 0.768764 O\n0.126136 0.030679 0.268764 O\n0.873864 0.969321 0.731236 O\n0.682623 0.630998 0.151445 O\n0.317377 0.369002 0.848555 O\n0.182623 0.369002 0.348555 O\n0.817377 0.630998 0.651445 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"Te",
"O"
],
"chemical_system": "Al-O-Te",
"density": 4.866359813505786,
"density_atomic": 0.06729195730331267,
"volume": 505.260975643017,
"volume_molar": 8.949272693697589,
"formula_full": "Al4 Te8 O22",
"formula_reduced": "Al2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -218.88352148,
"energy_per_atom": -6.437750631764707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.76952148,
"band_gap": 2.7781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.575000Z",
"spacegroup": 14
},
{
"id": "mp-1233530",
"created_at": "2022-09-04T14:39:49.463973Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.262485 0.137013 2.903945\n-0.096009 0.094476 -7.265027\n0.389893 -14.729705 0.176659\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.117708 0.446059 0.426607 Sm\n0.865803 0.547108 0.962034 Sm\n0.959665 0.347948 0.651848 Mg\n0.600431 0.787727 0.273320 Mo\n0.391967 0.203188 0.769323 Mo\n0.479465 0.746607 0.038269 I\n0.511160 0.258060 0.527953 I\n0.735609 0.286183 0.194230 I\n0.304136 0.733767 0.676128 I\n0.159312 0.948541 0.317742 I\n0.830566 0.037737 0.825126 I\n0.791406 0.883778 0.542449 I\n0.197909 0.122549 0.057311 I\n0.374612 0.696891 0.152312 O\n0.645638 0.298548 0.647530 O\n0.231839 0.635919 0.968656 O\n0.748613 0.363206 0.464941 O\n0.549157 0.526019 0.026058 O\n0.447349 0.479888 0.527833 O\n0.745821 0.033957 0.180414 O\n0.254436 0.965947 0.665237 O\n0.893386 0.394986 0.097254 O\n0.120019 0.590066 0.577932 O\n0.940117 0.384095 0.285628 O\n0.093914 0.597859 0.752706 O\n0.438746 0.990649 0.296788 O\n0.543367 0.995623 0.791169 O\n0.243449 0.185075 0.387569 O\n0.753702 0.799321 0.878307 O\n0.117181 0.773311 0.410019 O\n0.872168 0.215401 0.920973 O\n0.537313 0.907207 0.530069 O\n0.440759 0.080927 0.042485 O\n0.784383 0.844748 0.664009 O\n0.226152 0.174123 0.179042 O\n0.973067 0.157770 0.548937 O\n0.994732 0.861757 0.046265 O\n0.801681 0.933889 0.361564 O\n0.201928 0.083634 0.851873 O\n0.405253 0.604869 0.336638 O\n0.607684 0.391954 0.832703 O\n0.738553 0.656448 0.223378 O\n0.246513 0.322957 0.708868 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Sm",
"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.959720913994724,
"density_atomic": 0.06382960013049584,
"volume": 673.6686413840764,
"volume_molar": 9.434714846541558,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -257.66272542,
"energy_per_atom": -5.99215640511628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.64872542,
"band_gap": 2.7782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.207000Z",
"spacegroup": 1
},
{
"id": "mp-759272",
"created_at": "2022-09-04T14:47:46.178528Z",
"structure_string": "Li20 Cr12 Ni4 O32\n1.0\n8.483843 0.000000 0.000000\n0.000000 8.483843 0.000000\n0.000000 0.000000 8.483843\nLi Cr Ni O\n20 12 4 32\ndirect\n0.638579 0.875000 0.888579 Li\n0.625000 0.111421 0.138579 Li\n0.611421 0.361421 0.375000 Li\n0.806763 0.306763 0.193237 Li\n0.693237 0.693237 0.693237 Li\n0.888579 0.638579 0.875000 Li\n0.875000 0.888579 0.638579 Li\n0.861421 0.125000 0.388579 Li\n0.056763 0.943237 0.443237 Li\n0.943237 0.443237 0.056763 Li\n0.138579 0.625000 0.111421 Li\n0.125000 0.388579 0.861421 Li\n0.111421 0.138579 0.625000 Li\n0.306763 0.193237 0.806763 Li\n0.193237 0.806763 0.306763 Li\n0.388579 0.861421 0.125000 Li\n0.375000 0.611421 0.361421 Li\n0.361421 0.375000 0.611421 Li\n0.556763 0.556763 0.556763 Li\n0.443237 0.056763 0.943237 Li\n0.625000 0.872723 0.377277 Cr\n0.627277 0.622723 0.125000 Cr\n0.622723 0.125000 0.627277 Cr\n0.877277 0.875000 0.127277 Cr\n0.875000 0.127277 0.877277 Cr\n0.872723 0.377277 0.625000 Cr\n0.127277 0.877277 0.875000 Cr\n0.125000 0.627277 0.622723 Cr\n0.122723 0.375000 0.372723 Cr\n0.372723 0.122723 0.375000 Cr\n0.377277 0.625000 0.872723 Cr\n0.375000 0.372723 0.122723 Cr\n0.625000 0.375000 0.875000 Ni\n0.875000 0.625000 0.375000 Ni\n0.125000 0.125000 0.125000 Ni\n0.375000 0.875000 0.625000 Ni\n0.616642 0.625888 0.885577 O\n0.614423 0.383358 0.125888 O\n0.616371 0.116371 0.383629 O\n0.625888 0.885577 0.616642 O\n0.624112 0.633358 0.364423 O\n0.633358 0.364423 0.624112 O\n0.633629 0.866371 0.133629 O\n0.635577 0.124112 0.866642 O\n0.866642 0.635577 0.124112 O\n0.864423 0.875888 0.366642 O\n0.866371 0.133629 0.633629 O\n0.875888 0.366642 0.864423 O\n0.874112 0.114423 0.116642 O\n0.883629 0.883629 0.883629 O\n0.883358 0.374112 0.385577 O\n0.885577 0.616642 0.625888 O\n0.116642 0.874112 0.114423 O\n0.114423 0.116642 0.874112 O\n0.116371 0.383629 0.616371 O\n0.125888 0.614423 0.383358 O\n0.124112 0.866642 0.635577 O\n0.133358 0.135577 0.375888 O\n0.133629 0.633629 0.866371 O\n0.135577 0.375888 0.133358 O\n0.366642 0.864423 0.875888 O\n0.364423 0.624112 0.633358 O\n0.366371 0.366371 0.366371 O\n0.375888 0.133358 0.135577 O\n0.374112 0.385577 0.883358 O\n0.383358 0.125888 0.614423 O\n0.383629 0.616371 0.116371 O\n0.385577 0.883358 0.374112 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.104991730549645,
"density_atomic": 0.1113604670720382,
"volume": 610.6296227727865,
"volume_molar": 5.407790500828562,
"formula_full": "Li20 Cr12 Ni4 O32",
"formula_reduced": "Li5Cr3NiO8",
"formula_anonymous": "AB3C5D8",
"energy": -483.04256227,
"energy_per_atom": -7.103567092205883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.90656227,
"band_gap": 2.7783,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 44.1577099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.925000Z",
"spacegroup": 212
},
{
"id": "mp-857344",
"created_at": "2022-09-04T14:41:00.501509Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n4.910701 0.000000 0.000000\n0.000000 7.601092 0.000000\n0.000000 0.000000 17.093336\nLi Mn P O\n8 8 8 32\ndirect\n0.242917 0.512458 0.052857 Li\n0.242917 0.012458 0.447143 Li\n0.288166 0.318162 0.356818 Li\n0.288166 0.818162 0.143182 Li\n0.742917 0.987542 0.552857 Li\n0.742917 0.487542 0.947143 Li\n0.788166 0.181838 0.856818 Li\n0.788166 0.681838 0.643182 Li\n0.289224 0.341220 0.552087 Mn\n0.289224 0.841220 0.947913 Mn\n0.358307 0.040568 0.752761 Mn\n0.358307 0.540568 0.747239 Mn\n0.789224 0.158780 0.052087 Mn\n0.789224 0.658780 0.447913 Mn\n0.858307 0.959432 0.247239 Mn\n0.858307 0.459432 0.252761 Mn\n0.237431 0.214745 0.174133 P\n0.237431 0.714745 0.325867 P\n0.252479 0.259616 0.925479 P\n0.252479 0.759616 0.574521 P\n0.737431 0.785255 0.825867 P\n0.737431 0.285255 0.674133 P\n0.752479 0.240384 0.425479 P\n0.752479 0.740384 0.074521 P\n0.050546 0.294207 0.663329 O\n0.050546 0.794207 0.836671 O\n0.061790 0.739239 0.054651 O\n0.061790 0.239239 0.445349 O\n0.117489 0.929979 0.545364 O\n0.117489 0.429979 0.954636 O\n0.187945 0.737956 0.663699 O\n0.187945 0.237956 0.836301 O\n0.095039 0.543073 0.356247 O\n0.095039 0.043073 0.143753 O\n0.150209 0.726794 0.238772 O\n0.150209 0.226794 0.261228 O\n0.095817 0.372079 0.132627 O\n0.095817 0.872079 0.367373 O\n0.114728 0.598500 0.532299 O\n0.114728 0.098500 0.967701 O\n0.550546 0.205793 0.163329 O\n0.550546 0.705793 0.336671 O\n0.561790 0.260761 0.945349 O\n0.561790 0.760761 0.554651 O\n0.617489 0.070021 0.454636 O\n0.617489 0.570021 0.045364 O\n0.687945 0.262044 0.336301 O\n0.687945 0.762044 0.163699 O\n0.595039 0.956927 0.856247 O\n0.595039 0.456927 0.643753 O\n0.650209 0.773206 0.738772 O\n0.650209 0.273206 0.761228 O\n0.595817 0.627921 0.867373 O\n0.595817 0.127921 0.632627 O\n0.614728 0.401500 0.467701 O\n0.614728 0.901500 0.032299 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.265716074674716,
"density_atomic": 0.08776911444977964,
"volume": 638.0376553991836,
"volume_molar": 6.861343876775459,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -432.74747153,
"energy_per_atom": -7.727633420178571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.41947153,
"band_gap": 2.7783,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.563000Z",
"spacegroup": 33
},
{
"id": "mp-1173088",
"created_at": "2022-09-04T14:40:53.096820Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.683737 0.000000 0.000000\n2.921053 6.506084 0.000000\n3.306891 0.004244 21.915708\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.165551 0.250317 0.668897 Ca\n0.634362 0.749130 0.731121 Ca\n0.765542 0.250138 0.468892 Ca\n0.234458 0.749862 0.531108 Ca\n0.365638 0.250870 0.268879 Ca\n0.834449 0.749683 0.331103 Ca\n0.978775 0.240644 0.068947 Ca\n0.435355 0.758604 0.130903 Ca\n0.564645 0.241396 0.869097 Ca\n0.021225 0.759356 0.931053 Ca\n0.500000 0.500000 0.000000 Ta\n0.099890 0.499941 0.800327 Ti\n0.099788 0.000369 0.799819 Ti\n0.699923 0.500021 0.599990 Ti\n0.699980 0.000010 0.600040 Ti\n0.300077 0.499979 0.400010 Ti\n0.300020 0.999990 0.399960 Ti\n0.900110 0.500059 0.199673 Ti\n0.900212 0.999631 0.200181 Ti\n0.500000 0.000000 0.000000 Al\n0.163757 0.749935 0.671887 Si\n0.635600 0.250075 0.728254 Si\n0.764032 0.750118 0.471819 Si\n0.235968 0.249882 0.528181 Si\n0.364400 0.749925 0.271746 Si\n0.836243 0.250065 0.328113 Si\n0.954847 0.756774 0.071465 Si\n0.434655 0.245888 0.128149 Si\n0.565345 0.754112 0.871851 Si\n0.045153 0.243226 0.928535 Si\n0.425661 0.405271 0.775323 O\n0.239718 0.885996 0.714203 O\n0.113633 0.250203 0.772508 O\n0.045671 0.614466 0.714276 O\n0.799235 0.093487 0.775067 O\n0.000756 0.905932 0.624821 O\n0.753957 0.385723 0.685862 O\n0.686243 0.749939 0.627479 O\n0.025674 0.405940 0.575112 O\n0.560082 0.114116 0.685758 O\n0.839787 0.885947 0.514228 O\n0.374265 0.594006 0.624920 O\n0.713739 0.250048 0.572520 O\n0.645822 0.614375 0.514227 O\n0.399206 0.094143 0.575164 O\n0.600794 0.905857 0.424836 O\n0.354178 0.385625 0.485773 O\n0.286261 0.749952 0.427480 O\n0.625735 0.405994 0.375080 O\n0.160213 0.114053 0.485772 O\n0.439918 0.885884 0.314242 O\n0.974326 0.594060 0.424888 O\n0.313757 0.250061 0.372521 O\n0.246043 0.614277 0.314138 O\n0.999244 0.094068 0.375179 O\n0.200765 0.906513 0.224933 O\n0.954329 0.385534 0.285724 O\n0.886367 0.749797 0.227492 O\n0.226548 0.404268 0.174888 O\n0.760282 0.114004 0.285797 O\n0.039593 0.885451 0.114199 O\n0.574339 0.594729 0.224677 O\n0.914195 0.249408 0.172513 O\n0.846352 0.613877 0.114205 O\n0.599337 0.092837 0.175007 O\n0.795459 0.907754 0.024323 O\n0.553294 0.385687 0.086137 O\n0.487177 0.755276 0.026959 O\n0.829968 0.403643 0.974705 O\n0.362286 0.113377 0.084309 O\n0.637714 0.886623 0.915691 O\n0.170032 0.596357 0.025295 O\n0.512823 0.244724 0.973041 O\n0.446706 0.614313 0.913863 O\n0.204541 0.092246 0.975677 O\n0.400663 0.907163 0.824993 O\n0.153648 0.386123 0.885795 O\n0.085805 0.750592 0.827487 O\n0.960407 0.114549 0.885801 O\n0.773452 0.595732 0.825112 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.6111282596138374,
"density_atomic": 0.08394512170268352,
"volume": 953.0035620574077,
"volume_molar": 7.17390199436388,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -677.9454236500001,
"energy_per_atom": -8.474317795625002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.5954236500002,
"band_gap": 2.7784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0400912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 2
},
{
"id": "mp-1211501",
"created_at": "2022-09-04T14:48:13.769425Z",
"structure_string": "K1 H8 W1 N2 F6\n1.0\n-4.666160 -4.666160 0.000000\n-4.666160 0.000000 -4.666160\n0.000000 -4.666160 -4.666160\nK H W N F\n1 8 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.813879 0.813879 0.813879 H\n0.186121 0.186121 0.186121 H\n0.558364 0.813879 0.813879 H\n0.813879 0.558364 0.813879 H\n0.441636 0.186121 0.186121 H\n0.186121 0.441636 0.186121 H\n0.813879 0.813879 0.558364 H\n0.186121 0.186121 0.441636 H\n0.000000 0.000000 0.000000 W\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.774613 0.774613 0.225387 F\n0.225387 0.225387 0.774613 F\n0.774613 0.225387 0.774613 F\n0.225387 0.774613 0.225387 F\n0.225387 0.774613 0.774613 F\n0.774613 0.225387 0.225387 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"H",
"W",
"N",
"F"
],
"chemical_system": "F-H-K-N-W",
"density": 3.048285359005949,
"density_atomic": 0.08858570180797595,
"volume": 203.19306200246575,
"volume_molar": 6.798095671301423,
"formula_full": "K1 H8 W1 N2 F6",
"formula_reduced": "KH8W(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy": -97.98076782,
"energy_per_atom": -5.44337599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.04876782,
"band_gap": 2.7786,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.152000Z",
"spacegroup": 225
},
{
"id": "mp-772029",
"created_at": "2022-09-04T14:39:30.440210Z",
"structure_string": "Li4 Fe2 Si6 O16\n1.0\n2.217046 -4.422147 3.898171\n10.168069 0.875071 0.124541\n-2.129805 4.463500 3.892664\nLi Fe Si O\n4 2 6 16\ndirect\n0.641730 0.140092 0.854418 Li\n0.641758 0.640039 0.854382 Li\n0.307709 0.390767 0.120863 Li\n0.307759 0.890718 0.120802 Li\n0.290707 0.825352 0.626797 Fe\n0.290809 0.325352 0.626780 Fe\n0.116304 0.149305 0.819665 Si\n0.116275 0.649245 0.819679 Si\n0.756289 0.163493 0.399022 Si\n0.756257 0.663478 0.399015 Si\n0.887080 0.359682 0.194002 Si\n0.887133 0.859699 0.194061 Si\n0.180406 0.493733 0.868418 O\n0.180825 0.993704 0.868420 O\n0.759520 0.026376 0.178109 O\n0.759550 0.526344 0.178101 O\n0.328193 0.219511 0.881908 O\n0.328374 0.719346 0.881832 O\n0.571381 0.177752 0.545123 O\n0.571403 0.677663 0.545069 O\n0.140388 0.351534 0.322847 O\n0.140426 0.851511 0.322847 O\n0.010190 0.144306 0.549995 O\n0.010176 0.644318 0.550018 O\n0.895383 0.253586 0.944084 O\n0.895427 0.753648 0.944149 O\n0.712894 0.304717 0.293413 O\n0.712856 0.804728 0.293382 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.5537207580927967,
"density_atomic": 0.07635474672802121,
"volume": 366.709355997698,
"volume_molar": 7.887054856525316,
"formula_full": "Li4 Fe2 Si6 O16",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -214.49165701,
"energy_per_atom": -7.660416321785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.98765701,
"band_gap": 2.7788000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.994000Z",
"spacegroup": 1
}
]
}