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=-spacegroup&page=11536",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11534",
"results": [
{
"id": "mp-1175902",
"created_at": "2022-09-04T14:46:01.171221Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.568386 0.000000 0.000000\n2.098280 6.312524 0.000000\n3.211350 1.048644 6.954898\nLi Mn Co O\n9 2 5 16\ndirect\n0.067330 0.438849 0.809015 Li\n0.687251 0.807939 0.935598 Li\n0.313855 0.189572 0.061235 Li\n0.946424 0.561376 0.180052 Li\n0.191532 0.311303 0.437485 Li\n0.802416 0.688486 0.574612 Li\n0.438876 0.057436 0.687107 Li\n0.555658 0.939807 0.314378 Li\n0.376282 0.627183 0.873438 Li\n0.997944 0.997786 0.000968 Mn\n0.876504 0.124294 0.374227 Mn\n0.741158 0.263977 0.751520 Co\n0.134475 0.869138 0.630189 Co\n0.499635 0.500491 0.501343 Co\n0.256311 0.747300 0.246800 Co\n0.608555 0.384377 0.120812 Co\n0.078354 0.144352 0.739260 O\n0.725321 0.516018 0.846567 O\n0.315526 0.905357 0.989203 O\n0.954305 0.259550 0.105742 O\n0.196349 0.029255 0.349800 O\n0.842704 0.385486 0.464259 O\n0.452369 0.779937 0.589509 O\n0.587322 0.644722 0.226953 O\n0.025801 0.746525 0.911327 O\n0.674506 0.100238 0.024677 O\n0.294118 0.465792 0.159696 O\n0.911474 0.867147 0.272692 O\n0.164512 0.604546 0.519063 O\n0.802107 0.978806 0.636837 O\n0.426326 0.343574 0.763622 O\n0.554701 0.219380 0.402011 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.163281729903349,
"density_atomic": 0.1109679349694975,
"volume": 288.37159138625094,
"volume_molar": 5.426919732853771,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.51184106,
"energy_per_atom": -6.515995033125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.99384106,
"band_gap": 0.4791999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.184000Z",
"spacegroup": 1
},
{
"id": "mp-1233845",
"created_at": "2022-09-04T14:46:00.801925Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.749293 0.755919 0.514716\n4.190176 -7.259177 0.014573\n4.207029 -2.407889 -6.825312\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.329114 0.550424 0.550153 Mg\n0.016640 0.663763 0.659360 V\n0.447459 0.851977 0.853433 V\n0.996665 0.340111 0.328475 V\n0.507654 0.170875 0.165907 Co\n0.892102 0.034102 0.035963 Sn\n0.640152 0.452078 0.455241 Sn\n0.249704 0.242919 0.545503 P\n0.253197 0.962420 0.248380 P\n0.256041 0.538514 0.956341 P\n0.744241 0.472018 0.030956 P\n0.743858 0.031928 0.752219 P\n0.742463 0.755366 0.473775 P\n0.109091 0.138426 0.222576 O\n0.103640 0.528601 0.131141 O\n0.108525 0.232952 0.516243 O\n0.305991 0.051257 0.703011 O\n0.387537 0.290374 0.364836 O\n0.185401 0.409569 0.618643 O\n0.327893 0.929092 0.054658 O\n0.193404 0.782368 0.406941 O\n0.595757 0.639388 0.020473 O\n0.198577 0.612126 0.777249 O\n0.707045 0.281094 0.099379 O\n0.596173 0.018445 0.744812 O\n0.382552 0.970054 0.296374 O\n0.321616 0.686548 0.936548 O\n0.803753 0.450053 0.194511 O\n0.383640 0.348919 0.969483 O\n0.803722 0.194519 0.551087 O\n0.705734 0.098239 0.913783 O\n0.797907 0.552934 0.457464 O\n0.593655 0.754313 0.645209 O\n0.703345 0.912977 0.284262 O\n0.885067 0.777460 0.483315 O\n0.884869 0.487072 0.852209 O\n0.888674 0.857042 0.770400 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.360257826222463,
"density_atomic": 0.07176480298049716,
"volume": 515.5730729178639,
"volume_molar": 8.391496262640866,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -286.89958463,
"energy_per_atom": -7.7540428278378375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.67358463,
"band_gap": 1.3782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.359000Z",
"spacegroup": 1
},
{
"id": "mp-768648",
"created_at": "2022-09-04T14:46:00.811255Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.504183 0.000000 0.000000\n0.105606 9.374184 0.000000\n0.064191 4.630356 8.995830\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.253050 0.332266 0.570218 Li\n0.256464 0.833633 0.068616 Li\n0.033016 0.988396 0.734900 Li\n0.464153 0.488412 0.234811 Li\n0.968071 0.513443 0.762658 Li\n0.969999 0.012170 0.262164 Li\n0.734466 0.167205 0.927733 Li\n0.747501 0.666900 0.430492 Li\n0.745676 0.734498 0.936375 Fe\n0.754197 0.234502 0.435749 Fe\n0.259415 0.764824 0.564458 Fe\n0.261448 0.264906 0.064509 Fe\n0.246634 0.651327 0.928437 P\n0.244363 0.151394 0.428934 P\n0.759843 0.847929 0.571758 P\n0.752283 0.348000 0.071425 P\n0.759788 0.330583 0.629565 C\n0.755481 0.830725 0.130040 C\n0.228929 0.169808 0.871075 C\n0.252400 0.669781 0.370201 C\n0.760004 0.935355 0.988157 O\n0.740515 0.434987 0.488587 O\n0.216774 0.132638 0.765923 O\n0.756272 0.179753 0.655662 O\n0.275965 0.634021 0.264627 O\n0.726009 0.681849 0.155528 O\n0.065531 0.753400 0.943886 O\n0.439488 0.741913 0.937440 O\n0.061495 0.248548 0.447896 O\n0.435211 0.246422 0.435892 O\n0.772691 0.862087 0.717639 O\n0.236511 0.978301 0.561181 O\n0.721123 0.362267 0.216450 O\n0.256613 0.478561 0.060998 O\n0.781223 0.520199 0.940722 O\n0.226201 0.638311 0.782624 O\n0.782275 0.020037 0.439419 O\n0.232789 0.138029 0.282913 O\n0.563217 0.767057 0.554014 O\n0.935668 0.737328 0.564480 O\n0.937525 0.240713 0.075059 O\n0.565529 0.264059 0.042134 O\n0.226199 0.320289 0.845886 O\n0.781219 0.367731 0.734252 O\n0.226944 0.819293 0.345204 O\n0.779864 0.866315 0.235352 O\n0.257868 0.564729 0.511835 O\n0.248126 0.065107 0.012122 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.721189154501987,
"density_atomic": 0.08751324180342412,
"volume": 548.4884231328053,
"volume_molar": 6.881405186117071,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.8574652,
"energy_per_atom": -7.4136971916666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.5974652,
"band_gap": 2.175,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0066288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.548000Z",
"spacegroup": 1
},
{
"id": "mp-720249",
"created_at": "2022-09-04T14:46:00.877230Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.278127 0.000000 0.000000\n3.115510 5.519474 0.000000\n0.130965 0.024346 29.543048\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.702396 0.658592 0.963013 Ba\n0.644855 0.682229 0.290063 Ba\n0.679373 0.671888 0.611536 Ba\n0.321109 0.329302 0.447140 Ba\n0.296092 0.324682 0.120561 Ba\n0.382475 0.295774 0.781339 Ba\n0.757048 0.604983 0.757192 Yb\n0.632866 0.609773 0.096899 Yb\n0.652944 0.653951 0.428080 Yb\n0.381035 0.335736 0.909367 Yb\n0.338133 0.339552 0.559086 Yb\n0.325183 0.317373 0.238233 Yb\n0.316395 0.859721 0.189300 Al\n0.331461 0.873693 0.516763 Al\n0.020084 0.994148 0.931677 Al\n0.865016 0.813524 0.515950 Al\n0.107057 0.687551 0.357649 Al\n0.168389 0.656930 0.681264 Al\n0.146848 0.664139 0.022073 Al\n0.190675 0.150783 0.681552 Al\n0.175238 0.135437 0.354619 Al\n0.153169 0.155150 0.024305 Al\n0.694089 0.178902 0.684269 Al\n0.647521 0.217298 0.352462 Al\n0.646662 0.186372 0.017150 Al\n0.377828 0.837293 0.852525 Si\n0.020765 0.959856 0.768245 Si\n0.001660 0.013522 0.595617 Si\n0.994983 0.008094 0.433469 Si\n0.966642 0.021027 0.267594 Si\n0.972367 0.011273 0.104465 Si\n0.831921 0.809325 0.190993 Si\n0.892061 0.777766 0.852405 Si\n0.760647 0.356273 0.192323 Si\n0.796959 0.344526 0.519805 Si\n0.809552 0.363214 0.856093 Si\n0.045939 0.954770 0.828063 N\n0.207579 0.746566 0.079668 N\n0.065130 0.710878 0.741659 N\n0.962551 0.766311 0.416547 N\n0.013722 0.461113 0.343768 N\n0.990136 0.486760 0.033664 N\n0.992324 0.476429 0.837713 N\n0.935777 0.499843 0.181532 N\n0.969372 0.483603 0.512034 N\n0.755783 0.261965 0.576188 N\n0.783255 0.273741 0.908011 N\n0.728759 0.267676 0.245845 N\n0.509523 0.537742 0.837799 N\n0.493580 0.543262 0.504897 N\n0.469392 0.537474 0.173457 N\n0.250697 0.974740 0.081002 N\n0.068021 0.181859 0.741877 N\n0.262141 0.970495 0.410143 N\n0.582794 0.943698 0.840947 N\n0.528754 0.984068 0.185351 N\n0.538994 0.992676 0.508359 N\n0.714369 0.202295 0.077729 N\n0.792570 0.228008 0.743818 N\n0.747931 0.253382 0.409851 N\n0.966725 0.009146 0.164625 N\n0.986602 0.992355 0.993873 N\n0.016815 0.991602 0.656291 N\n0.991487 0.028538 0.494771 N\n0.975394 0.999601 0.325596 N\n0.307091 0.931454 0.906056 O\n0.261046 0.998489 0.579128 O\n0.224779 0.992292 0.246633 O\n0.517076 0.024172 0.688291 O\n0.470815 0.082612 0.332977 O\n0.449328 0.071081 0.998834 O\n0.999569 0.742427 0.905903 O\n0.015667 0.763002 0.575555 O\n0.973140 0.773200 0.242723 O\n0.493153 0.494581 0.674191 O\n0.428084 0.532850 0.344264 O\n0.435664 0.485831 0.992559 O\n0.076977 0.447760 0.661532 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.086913913851825,
"density_atomic": 0.07619237547356926,
"volume": 1023.724480503404,
"volume_molar": 7.90386271929407,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.05207437,
"energy_per_atom": -7.334000953461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.65207437,
"band_gap": 0.0090000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.03253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.730000Z",
"spacegroup": 1
},
{
"id": "mp-1638660",
"created_at": "2022-09-04T14:46:01.291553Z",
"structure_string": "Li8 Co5 O10\n1.0\n-5.360391 -0.108436 0.043540\n2.540717 5.707635 -2.233630\n1.781247 -3.543798 -7.009424\nLi Co O\n8 5 10\ndirect\n0.905429 0.343816 0.067457 Li\n0.710816 0.162641 0.440772 Li\n0.502592 0.057958 0.137873 Li\n0.690581 0.239751 0.758447 Li\n0.257084 0.705258 0.267925 Li\n0.318868 0.879708 0.548516 Li\n0.086601 0.523843 0.648469 Li\n0.127958 0.688168 0.930383 Li\n0.898600 0.898902 0.196573 Co\n0.497438 0.501690 0.001371 Co\n0.701730 0.701483 0.601752 Co\n0.288586 0.295274 0.405858 Co\n0.112830 0.100846 0.793454 Co\n0.906029 0.184578 0.263015 O\n0.882457 0.627189 0.087620 O\n0.676787 0.416126 0.563778 O\n0.302133 0.013424 0.327651 O\n0.481264 0.748198 0.097180 O\n0.500097 0.231933 0.939586 O\n0.726564 0.987646 0.643238 O\n0.326607 0.593241 0.489740 O\n0.119031 0.389923 0.877137 O\n0.079916 0.808404 0.712206 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.328170455502747,
"density_atomic": 0.09035539345168912,
"volume": 254.55038289770218,
"volume_molar": 6.664948853573302,
"formula_full": "Li8 Co5 O10",
"formula_reduced": "Li8(CoO2)5",
"formula_anonymous": "A5B8C10",
"energy": -139.71835443,
"energy_per_atom": -6.074711062173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.65835443,
"band_gap": 0.6687999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0001765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.254000Z",
"spacegroup": 1
},
{
"id": "mp-772546",
"created_at": "2022-09-04T14:46:00.987913Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.813055 0.000000 0.000000\n-0.046153 8.979896 0.000000\n-0.026938 -0.026310 10.351717\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.247845 0.917797 0.879490 Na\n0.250293 0.917592 0.380646 Na\n0.000682 0.741954 0.623929 Na\n0.499287 0.741660 0.623725 Na\n0.002015 0.740762 0.124321 Na\n0.498196 0.740611 0.124010 Na\n0.502003 0.258143 0.875039 Na\n0.501489 0.259225 0.377438 Na\n0.998639 0.258815 0.377493 Na\n0.751794 0.084219 0.119709 Na\n0.991987 0.267468 0.877873 Li\n0.752846 0.084765 0.622605 Li\n0.749579 0.637176 0.887850 Mn\n0.750087 0.637478 0.389772 Mn\n0.248896 0.359249 0.612692 Mn\n0.247788 0.360934 0.109132 Mn\n0.245885 0.585627 0.850312 P\n0.249982 0.588267 0.351812 P\n0.753032 0.404591 0.649991 P\n0.749811 0.411417 0.146651 P\n0.755773 0.944785 0.864287 C\n0.750063 0.943977 0.371714 C\n0.248339 0.061135 0.633211 C\n0.249051 0.060942 0.131533 C\n0.250578 0.917152 0.643817 O\n0.250805 0.916946 0.142049 O\n0.750175 0.883501 0.978366 O\n0.750628 0.890206 0.488680 O\n0.749220 0.859453 0.762436 O\n0.750473 0.853793 0.272530 O\n0.065599 0.680786 0.890909 O\n0.432432 0.673819 0.893487 O\n0.066853 0.680515 0.392010 O\n0.434187 0.681015 0.392142 O\n0.248632 0.570226 0.700100 O\n0.750368 0.562478 0.588516 O\n0.249444 0.569716 0.201632 O\n0.749776 0.569412 0.086331 O\n0.236378 0.426345 0.908867 O\n0.761959 0.423504 0.800551 O\n0.250302 0.431684 0.414082 O\n0.752938 0.429152 0.296887 O\n0.568226 0.311193 0.612303 O\n0.932158 0.310657 0.606323 O\n0.564838 0.319746 0.106891 O\n0.931177 0.319400 0.102903 O\n0.245159 0.145252 0.735807 O\n0.248407 0.144706 0.234357 O\n0.249717 0.122773 0.519500 O\n0.247964 0.123079 0.018122 O\n0.767049 0.088478 0.851001 O\n0.749202 0.086423 0.354168 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8407534957080305,
"density_atomic": 0.0821065400112256,
"volume": 633.3234842546108,
"volume_molar": 7.334544555374826,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.84751271,
"energy_per_atom": -7.1893752444230765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.93951271,
"band_gap": 3.0622000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0048842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.502000Z",
"spacegroup": 1
},
{
"id": "mp-1179388",
"created_at": "2022-09-04T14:46:01.545962Z",
"structure_string": "Sr4 I8 O8\n1.0\n4.772379 0.000000 0.000000\n-0.081127 11.010864 0.000000\n-2.228642 -0.046075 11.634362\nSr I O\n4 8 8\ndirect\n0.387666 0.267123 0.156782 Sr\n0.580253 0.788845 0.358687 Sr\n0.567558 0.715212 0.858199 Sr\n0.382882 0.240546 0.664456 Sr\n0.195333 0.438413 0.917654 I\n0.015009 0.889390 0.622841 I\n0.982213 0.603625 0.122596 I\n0.168444 0.056024 0.424448 I\n0.386903 0.965650 0.119991 I\n0.611647 0.480965 0.375781 I\n0.615999 0.027011 0.880980 I\n0.388133 0.536369 0.617440 I\n0.860207 0.238244 0.100153 O\n0.086860 0.729348 0.378728 O\n0.078581 0.772010 0.879509 O\n0.851510 0.262048 0.598459 O\n0.911812 0.298106 0.204136 O\n0.019455 0.759363 0.261790 O\n0.011132 0.739240 0.761731 O\n0.898403 0.192469 0.695638 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"I",
"O"
],
"chemical_system": "I-O-Sr",
"density": 4.05710986074261,
"density_atomic": 0.03271380785559656,
"volume": 611.3626419853924,
"volume_molar": 18.408559427207596,
"formula_full": "Sr4 I8 O8",
"formula_reduced": "Sr(IO)2",
"formula_anonymous": "AB2C2",
"energy": -78.29771631,
"energy_per_atom": -3.9148858155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.00971631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2347446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.628000Z",
"spacegroup": 1
},
{
"id": "mp-831248",
"created_at": "2022-09-04T14:46:01.241534Z",
"structure_string": "Li9 Mn7 V12 O48\n1.0\n5.029336 0.000000 0.000000\n-0.007887 10.200096 0.000000\n-0.172538 -0.009108 17.151331\nLi Mn V O\n9 7 12 48\ndirect\n0.097351 0.749467 0.749333 Li\n0.247777 0.582529 0.032310 Li\n0.257145 0.420444 0.527940 Li\n0.258650 0.079409 0.527531 Li\n0.244934 0.744647 0.195797 Li\n0.748520 0.246712 0.808235 Li\n0.753889 0.081296 0.970624 Li\n0.752606 0.747300 0.299094 Li\n0.902167 0.249811 0.251475 Li\n0.203615 0.248562 0.699614 Mn\n0.237851 0.934725 0.025432 Mn\n0.403966 0.250675 0.249469 Mn\n0.597262 0.750341 0.751509 Mn\n0.760016 0.932118 0.472486 Mn\n0.758224 0.567417 0.472667 Mn\n0.763980 0.433417 0.977468 Mn\n0.225339 0.252868 0.056430 V\n0.225296 0.971467 0.344963 V\n0.224104 0.528473 0.345205 V\n0.288674 0.475083 0.846906 V\n0.285747 0.024410 0.842845 V\n0.287659 0.749727 0.556211 V\n0.712394 0.249597 0.441002 V\n0.716442 0.524926 0.158104 V\n0.713071 0.975252 0.153654 V\n0.773380 0.472209 0.656513 V\n0.775446 0.027023 0.656051 V\n0.772997 0.752497 0.944327 V\n0.062984 0.766391 0.004770 O\n0.065935 0.385136 0.631297 O\n0.066360 0.115773 0.629752 O\n0.105161 0.373893 0.787228 O\n0.086638 0.124520 0.783496 O\n0.079157 0.880939 0.534135 O\n0.078211 0.619088 0.533996 O\n0.087047 0.988751 0.926266 O\n0.069868 0.506555 0.925177 O\n0.172705 0.252650 0.157264 O\n0.175666 0.376070 0.296181 O\n0.173246 0.121878 0.295343 O\n0.364554 0.877010 0.792278 O\n0.365084 0.620205 0.796252 O\n0.368023 0.748534 0.655363 O\n0.438453 0.501704 0.427264 O\n0.441519 0.997205 0.426678 O\n0.400472 0.108548 0.033837 O\n0.447802 0.375969 0.032418 O\n0.396621 0.874288 0.287657 O\n0.406213 0.625960 0.291425 O\n0.419602 0.888977 0.119683 O\n0.447946 0.612455 0.129538 O\n0.449639 0.249881 0.500300 O\n0.583428 0.749753 0.491315 O\n0.576023 0.390286 0.879228 O\n0.556602 0.108874 0.870519 O\n0.570705 0.373936 0.708391 O\n0.567765 0.124856 0.705589 O\n0.554649 0.876325 0.967666 O\n0.599834 0.607824 0.965927 O\n0.596959 0.984484 0.570325 O\n0.595511 0.514748 0.570762 O\n0.627502 0.248229 0.341689 O\n0.633999 0.375832 0.207871 O\n0.633187 0.121095 0.203719 O\n0.828090 0.877557 0.707619 O\n0.828573 0.620127 0.708787 O\n0.824808 0.753027 0.842173 O\n0.919840 0.487370 0.071679 O\n0.931752 0.008304 0.072898 O\n0.908106 0.394129 0.462519 O\n0.909204 0.105631 0.462714 O\n0.890944 0.879443 0.211843 O\n0.917623 0.617753 0.214649 O\n0.926160 0.887840 0.378300 O\n0.925189 0.612131 0.378982 O\n0.936142 0.265668 0.994047 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.446748154330071,
"density_atomic": 0.0863775444544769,
"volume": 879.858306692822,
"volume_molar": 6.9718823312624005,
"formula_full": "Li9 Mn7 V12 O48",
"formula_reduced": "Li9Mn7V12O48",
"formula_anonymous": "A7B9C12D48",
"energy": -596.09836061,
"energy_per_atom": -7.843399481710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.04636061,
"band_gap": 0.3764999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9992116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.919000Z",
"spacegroup": 1
},
{
"id": "mp-1233644",
"created_at": "2022-09-04T14:46:01.279935Z",
"structure_string": "Ba2 Ca1 V2 Si4 O14\n1.0\n-0.015485 0.028889 5.700650\n7.653686 -0.971862 -0.022174\n-1.074888 7.881911 -2.863625\nBa Ca V Si O\n2 1 2 4 14\ndirect\n0.846855 0.686889 0.665649 Ba\n0.195569 0.320060 0.378761 Ba\n0.219658 0.891190 0.428358 Ca\n0.068419 0.563197 0.099848 V\n0.889860 0.202576 0.746743 V\n0.411551 0.492446 0.793301 Si\n0.616975 0.511351 0.206817 Si\n0.426005 0.933582 0.815605 Si\n0.623196 0.087917 0.234531 Si\n0.126274 0.399476 0.698592 O\n0.414041 0.611625 0.292480 O\n0.145361 0.983730 0.718052 O\n0.422634 0.044751 0.318426 O\n0.511289 0.503140 0.001689 O\n0.535501 0.001839 0.024885 O\n0.014570 0.729336 0.997069 O\n0.018931 0.329948 0.010728 O\n0.398618 0.702822 0.762711 O\n0.639538 0.316158 0.255601 O\n0.600222 0.397651 0.698396 O\n0.906982 0.610824 0.289341 O\n0.606166 0.983411 0.714616 O\n0.900283 0.047935 0.339989 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ba-Ca-O-Si-V",
"density": 3.693339665525914,
"density_atomic": 0.06794111324510298,
"volume": 338.52845355985954,
"volume_molar": 8.863765211315641,
"formula_full": "Ba2 Ca1 V2 Si4 O14",
"formula_reduced": "Ba2CaV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -183.89058274,
"energy_per_atom": -7.995242727826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.87258274,
"band_gap": 1.0271999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9312634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.425000Z",
"spacegroup": 1
},
{
"id": "mp-1236687",
"created_at": "2022-09-04T14:46:01.244179Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n5.107894 -0.593723 -1.515925\n-0.620817 5.712578 0.531163\n0.012784 0.633595 7.489471\nK Li S O F\n2 1 2 4 2\ndirect\n0.646783 0.742172 0.389121 K\n0.186852 0.380609 0.668107 K\n0.662337 0.080914 0.810957 Li\n0.053963 0.265259 0.174154 S\n0.115000 0.799109 0.900141 S\n0.916069 0.928406 0.751870 O\n0.067263 0.447190 0.294855 O\n0.775537 0.151951 0.086679 O\n0.358993 0.809770 0.831077 O\n0.138709 0.022557 0.352251 F\n0.661828 0.361646 0.648195 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Li",
"S",
"O",
"F"
],
"chemical_system": "F-K-Li-O-S",
"density": 1.9427709069738601,
"density_atomic": 0.05121985628345223,
"volume": 214.76046201937132,
"volume_molar": 11.75743392693898,
"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -59.33755874,
"energy_per_atom": -5.3943235218181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.66555874,
"band_gap": 1.0016999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.943000Z",
"spacegroup": 1
},
{
"id": "mp-1175895",
"created_at": "2022-09-04T14:46:01.221874Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.073512 0.000000 0.000000\n-1.624516 -5.703056 0.000000\n-1.830931 0.474293 -9.993275\nLi Mn Co O\n9 2 5 16\ndirect\n0.494764 0.368005 0.127559 Li\n0.990837 0.248582 0.245025 Li\n0.007448 0.506934 0.002417 Li\n0.504498 0.123751 0.364833 Li\n0.002454 0.998165 0.499123 Li\n0.499718 0.871688 0.627908 Li\n0.998430 0.748409 0.751933 Li\n0.498761 0.630778 0.881245 Li\n0.499989 0.873666 0.123885 Li\n0.999171 0.995389 0.001155 Mn\n0.002291 0.501060 0.499700 Mn\n0.995678 0.761818 0.247172 Co\n0.496843 0.631200 0.366410 Co\n0.502207 0.374758 0.625729 Co\n0.999988 0.247751 0.750884 Co\n0.497772 0.117387 0.882885 Co\n0.226524 0.054891 0.176585 O\n0.761364 0.920922 0.312141 O\n0.753070 0.178256 0.046573 O\n0.242595 0.789135 0.442496 O\n0.755811 0.667636 0.553037 O\n0.234625 0.550145 0.678624 O\n0.740857 0.420805 0.799146 O\n0.232121 0.290104 0.938065 O\n0.775487 0.709843 0.059716 O\n0.253572 0.572234 0.203535 O\n0.234741 0.830266 0.938430 O\n0.767573 0.448089 0.323181 O\n0.250988 0.328883 0.452017 O\n0.766009 0.211250 0.561090 O\n0.254545 0.080621 0.698019 O\n0.759269 0.947576 0.819483 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152064659147195,
"density_atomic": 0.11066895564045602,
"volume": 289.15064585919083,
"volume_molar": 5.441580906902995,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.58743962,
"energy_per_atom": -6.518357488125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.06943962,
"band_gap": 0.1688,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.332000Z",
"spacegroup": 1
},
{
"id": "mp-1074799",
"created_at": "2022-09-04T14:46:01.307300Z",
"structure_string": "Mg14 Si8\n1.0\n5.342873 0.000000 0.000000\n-0.854667 6.093123 0.000000\n-1.594969 -1.830517 13.711935\nMg Si\n14 8\ndirect\n0.278447 0.827549 0.867279 Mg\n0.860946 0.264465 0.759550 Mg\n0.588889 0.047531 0.558002 Mg\n0.366683 0.510941 0.664431 Mg\n0.396420 0.343826 0.881772 Mg\n0.198313 0.537668 0.259059 Mg\n0.401685 0.033270 0.327470 Mg\n0.514767 0.540009 0.447060 Mg\n0.970457 0.535718 0.004097 Mg\n0.827452 0.039043 0.952553 Mg\n0.523256 0.748483 0.104701 Mg\n0.364396 0.218216 0.083666 Mg\n0.065191 0.796429 0.491654 Mg\n0.974990 0.252311 0.420251 Mg\n0.874632 0.222393 0.136429 Si\n0.753047 0.664585 0.833021 Si\n0.290747 0.052298 0.705625 Si\n0.803528 0.799792 0.302898 Si\n0.036355 0.878474 0.155917 Si\n0.880701 0.824824 0.690488 Si\n0.852728 0.468993 0.591230 Si\n0.676399 0.400610 0.266539 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.101593144955307,
"density_atomic": 0.04928436197601994,
"volume": 446.3890596920873,
"volume_molar": 12.219171596317238,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.85114369,
"energy_per_atom": -2.902324713181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.41914369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.439000Z",
"spacegroup": 1
}
]
}