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=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=102",
"results": [
{
"id": "mp-766011",
"created_at": "2022-09-04T14:40:03.897931Z",
"structure_string": "Li6 V2 Cr2 P4 H4 O20\n1.0\n-0.605841 -1.977738 4.744938\n5.583171 -0.096375 0.080541\n0.384008 12.396596 4.763052\nLi V Cr P H O\n6 2 2 4 4 20\ndirect\n0.363903 0.991564 0.418668 Li\n0.863712 0.491307 0.918774 Li\n0.090638 0.457567 0.157112 Li\n0.590632 0.957772 0.657115 Li\n0.422094 0.759615 0.074026 Li\n0.922183 0.259870 0.573896 Li\n0.251048 0.253452 0.750867 V\n0.751488 0.753418 0.250656 V\n0.504731 0.507203 0.494762 Cr\n0.004875 0.006985 0.994788 Cr\n0.549732 0.244147 0.108600 P\n0.049827 0.744304 0.608489 P\n0.958442 0.257848 0.375973 P\n0.458436 0.757695 0.876039 P\n0.165077 0.914148 0.171568 H\n0.665122 0.414347 0.671601 H\n0.305917 0.619971 0.334120 H\n0.805735 0.119708 0.834149 H\n0.469432 0.690963 0.366289 O\n0.969376 0.190614 0.866332 O\n0.529470 0.024416 0.180892 O\n0.029506 0.524627 0.680694 O\n0.005910 0.017675 0.329740 O\n0.505972 0.517328 0.829911 O\n0.340506 0.200099 0.023402 O\n0.840547 0.700193 0.523346 O\n0.827887 0.278387 0.062819 O\n0.327983 0.778548 0.562766 O\n0.692791 0.242470 0.430643 O\n0.192553 0.742365 0.930549 O\n0.172050 0.299326 0.463578 O\n0.671747 0.799128 0.963800 O\n0.497387 0.482710 0.159704 O\n0.997461 0.982957 0.659563 O\n0.985388 0.466555 0.298038 O\n0.485381 0.966431 0.798168 O\n0.042560 0.812053 0.128325 O\n0.542543 0.312251 0.628369 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.023037621277486,
"density_atomic": 0.09947658724153903,
"volume": 381.9994337736198,
"volume_molar": 6.053827264276411,
"formula_full": "Li6 V2 Cr2 P4 H4 O20",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -274.79256469,
"energy_per_atom": -7.2313832813157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.65456469,
"band_gap": 1.1033000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.238000Z",
"spacegroup": 1
},
{
"id": "mp-754559",
"created_at": "2022-09-04T14:40:03.947060Z",
"structure_string": "Li4 Fe3 O1 F11\n1.0\n5.871475 0.000000 0.000000\n-0.857506 5.901025 0.000000\n-1.073293 -1.231040 5.948545\nLi Fe O F\n4 3 1 11\ndirect\n0.123130 0.334303 0.583192 Li\n0.601995 0.132439 0.309802 Li\n0.859860 0.662996 0.401267 Li\n0.329091 0.602910 0.145855 Li\n0.687065 0.373755 0.866845 Fe\n0.994068 0.003599 0.007191 Fe\n0.409095 0.857146 0.658391 Fe\n0.679045 0.045533 0.873310 O\n0.079900 0.321527 0.953680 F\n0.398779 0.179628 0.593164 F\n0.437183 0.592641 0.816890 F\n0.946230 0.117623 0.306279 F\n0.809514 0.430769 0.605616 F\n0.193483 0.601490 0.421622 F\n0.081449 0.892505 0.708659 F\n0.582283 0.399238 0.157098 F\n0.600114 0.823090 0.428671 F\n0.882513 0.682501 0.045013 F\n0.305205 0.946305 0.117452 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.386127151731183,
"density_atomic": 0.09218668093447487,
"volume": 206.10352609944772,
"volume_molar": 6.532549712122147,
"formula_full": "Li4 Fe3 O1 F11",
"formula_reduced": "Li4Fe3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -111.26187502,
"energy_per_atom": -5.855888158947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.72487502,
"band_gap": 2.6304,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.0003664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.602000Z",
"spacegroup": 1
},
{
"id": "mp-753885",
"created_at": "2022-09-04T14:40:03.993824Z",
"structure_string": "Li4 Cr2 Co3 Sb3 O16\n1.0\n6.055987 0.000000 0.000000\n-3.026213 5.317928 0.000000\n-0.070518 -0.349524 9.652951\nLi Cr Co Sb O\n4 2 3 3 16\ndirect\n0.659426 0.328324 0.880391 Li\n0.975799 0.950370 0.982224 Li\n0.992123 0.980986 0.505591 Li\n0.328486 0.657934 0.402880 Li\n0.682098 0.350440 0.495164 Cr\n0.340336 0.688109 0.975753 Cr\n0.831778 0.664007 0.215399 Co\n0.168200 0.829862 0.709951 Co\n0.663049 0.841129 0.712775 Co\n0.337291 0.170370 0.214768 Sb\n0.832565 0.170018 0.213665 Sb\n0.176939 0.345530 0.714226 Sb\n0.340145 0.186673 0.595781 O\n0.519210 0.035827 0.339400 O\n0.655772 0.314750 0.099944 O\n0.008756 0.016967 0.318883 O\n0.020545 0.010547 0.802168 O\n0.846896 0.178792 0.598357 O\n0.513082 0.474188 0.340219 O\n0.962874 0.471873 0.339922 O\n0.157516 0.316316 0.101476 O\n0.850725 0.675621 0.600210 O\n0.035552 0.505416 0.848713 O\n0.478247 0.520796 0.848500 O\n0.317701 0.661001 0.606685 O\n0.168331 0.847814 0.102859 O\n0.457957 0.956150 0.841730 O\n0.678300 0.850190 0.100206 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Cr-Li-O-Sb",
"density": 4.966647992517701,
"density_atomic": 0.09006800482244737,
"volume": 310.87621020579826,
"volume_molar": 6.686215345695234,
"formula_full": "Li4 Cr2 Co3 Sb3 O16",
"formula_reduced": "Li4Cr2Co3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -193.58062438,
"energy_per_atom": -6.913593727857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.67662438,
"band_gap": 0.2228000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.328000Z",
"spacegroup": 1
},
{
"id": "mp-1177088",
"created_at": "2022-09-04T14:40:05.401686Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.798199 0.000000 0.000000\n4.884782 8.532701 0.000000\n0.173841 0.059661 14.108474\nLi V P O\n10 6 16 58\ndirect\n0.683331 0.094279 0.446927 Li\n0.232429 0.676684 0.440553 Li\n0.345883 0.333572 0.109840 Li\n0.090932 0.674020 0.937479 Li\n0.229905 0.092657 0.937088 Li\n0.907546 0.775909 0.563673 Li\n0.085487 0.228092 0.439679 Li\n0.766541 0.903110 0.058329 Li\n0.319835 0.909453 0.561831 Li\n0.973198 0.055136 0.998814 Li\n0.001302 0.563058 0.749136 V\n0.992746 0.433666 0.248668 V\n0.568552 0.000988 0.252903 V\n0.433124 0.999373 0.752390 V\n0.568153 0.431055 0.754312 V\n0.439769 0.564029 0.244136 V\n0.693990 0.221290 0.156203 P\n0.681192 0.090952 0.663790 P\n0.235874 0.679636 0.656524 P\n0.330726 0.335626 0.872990 P\n0.328872 0.336582 0.369218 P\n0.089824 0.682616 0.158780 P\n0.913912 0.766825 0.342402 P\n0.225420 0.093602 0.157609 P\n0.773850 0.908206 0.843198 P\n0.089624 0.231399 0.655717 P\n0.914149 0.307702 0.837909 P\n0.663227 0.668615 0.631938 P\n0.670581 0.668953 0.127807 P\n0.767126 0.314187 0.341840 P\n0.317004 0.911527 0.339246 P\n0.307931 0.772826 0.840541 P\n0.769403 0.225134 0.427444 O\n0.657742 0.257658 0.667668 O\n0.788437 0.978850 0.933156 O\n0.662861 0.078753 0.164854 O\n0.528528 0.370798 0.165399 O\n0.480808 0.331462 0.826907 O\n0.383976 0.521747 0.678171 O\n0.204314 0.784234 0.921765 O\n0.256806 0.655129 0.158658 O\n0.483012 0.186317 0.332754 O\n0.521002 0.098237 0.681322 O\n0.331884 0.483260 0.324797 O\n0.335056 0.337949 0.979463 O\n0.318989 0.341518 0.474536 O\n0.186432 0.489502 0.835922 O\n0.374712 0.107683 0.169464 O\n0.323588 0.188887 0.838163 O\n0.086650 0.663577 0.657990 O\n0.002293 0.788408 0.251184 O\n0.003128 0.751419 0.431365 O\n0.997518 0.765233 0.071820 O\n0.099417 0.519827 0.173415 O\n0.180915 0.334422 0.326052 O\n0.918169 0.739318 0.833406 O\n0.100824 0.380493 0.679410 O\n0.255294 0.083532 0.662819 O\n0.792799 0.999530 0.751958 O\n0.757105 0.004341 0.573859 O\n0.244552 0.002065 0.428417 O\n0.748592 0.914811 0.343634 O\n0.904371 0.617840 0.321834 O\n0.080416 0.261788 0.169156 O\n0.814048 0.670581 0.668140 O\n0.916821 0.461437 0.831691 O\n0.002656 0.200845 0.918348 O\n0.013293 0.243440 0.563938 O\n0.991119 0.211791 0.741119 O\n0.914827 0.338070 0.337626 O\n0.672596 0.815980 0.165989 O\n0.620329 0.906274 0.830260 O\n0.816695 0.521034 0.177535 O\n0.684471 0.656904 0.023486 O\n0.658901 0.666403 0.526662 O\n0.659880 0.524995 0.682201 O\n0.477456 0.902764 0.317722 O\n0.510551 0.818067 0.670807 O\n0.741449 0.340485 0.834605 O\n0.792182 0.208130 0.249077 O\n0.790181 0.202966 0.070831 O\n0.618109 0.472800 0.326210 O\n0.524458 0.663605 0.172256 O\n0.463895 0.615769 0.830753 O\n0.340236 0.912914 0.840436 O\n0.212189 0.023295 0.067603 O\n0.209708 0.000868 0.248405 O\n0.334784 0.747848 0.338985 O\n0.249565 0.753270 0.565459 O\n0.214879 0.795802 0.741996 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.532047926422546,
"density_atomic": 0.0763009041197036,
"volume": 1179.54041355532,
"volume_molar": 7.892620447265276,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.83184917,
"energy_per_atom": -7.587020546333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.78584917,
"band_gap": 1.057,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.064000Z",
"spacegroup": 1
},
{
"id": "mp-759762",
"created_at": "2022-09-04T14:40:04.149917Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.791478 0.000000 0.000000\n4.895553 8.492991 0.000000\n0.039017 0.001567 13.960149\nLi V P O\n10 6 16 58\ndirect\n0.325418 0.906838 0.061982 Li\n0.770429 0.906011 0.559566 Li\n0.661265 0.668999 0.885229 Li\n0.907322 0.767411 0.063283 Li\n0.767012 0.325841 0.062847 Li\n0.095841 0.679724 0.439764 Li\n0.906755 0.323749 0.558231 Li\n0.226864 0.087624 0.438121 Li\n0.677855 0.227675 0.437618 Li\n0.002675 0.999743 0.999092 Li\n0.001077 0.565695 0.248460 V\n0.006934 0.426683 0.754424 V\n0.424945 0.572246 0.747267 V\n0.564112 0.435150 0.249388 V\n0.433489 0.999619 0.249027 V\n0.567787 0.002481 0.750351 V\n0.314881 0.909949 0.842179 P\n0.316698 0.768477 0.342838 P\n0.767910 0.912100 0.342709 P\n0.667921 0.666441 0.125756 P\n0.671419 0.662362 0.628998 P\n0.909165 0.773876 0.843398 P\n0.085171 0.682856 0.659342 P\n0.771902 0.316721 0.843684 P\n0.226878 0.689879 0.156215 P\n0.911862 0.320467 0.342150 P\n0.085058 0.225947 0.157729 P\n0.332333 0.332570 0.371593 P\n0.337807 0.334847 0.871962 P\n0.231306 0.086156 0.657749 P\n0.682504 0.232573 0.658553 P\n0.688945 0.085507 0.158407 P\n0.233909 0.009973 0.565851 O\n0.339718 0.913772 0.340453 O\n0.213305 0.789938 0.071650 O\n0.339112 0.740486 0.832162 O\n0.479356 0.893573 0.830353 O\n0.511911 0.811287 0.163610 O\n0.618320 0.901621 0.322292 O\n0.791925 0.995948 0.075566 O\n0.739571 0.914764 0.833993 O\n0.525341 0.659673 0.677523 O\n0.477969 0.616744 0.322066 O\n0.671534 0.813154 0.666108 O\n0.670336 0.666944 0.017363 O\n0.673136 0.651551 0.522768 O\n0.811867 0.677767 0.164851 O\n0.622044 0.479539 0.831823 O\n0.677408 0.511356 0.163403 O\n0.915744 0.746549 0.341824 O\n0.998442 0.792459 0.750858 O\n0.998027 0.759106 0.569049 O\n0.987349 0.778273 0.933574 O\n0.896772 0.622266 0.829267 O\n0.821166 0.512993 0.672853 O\n0.082714 0.662723 0.161498 O\n0.898904 0.481404 0.320561 O\n0.747578 0.334891 0.340773 O\n0.208195 0.792932 0.250598 O\n0.236309 0.757532 0.430096 O\n0.758751 0.245698 0.568203 O\n0.253604 0.659784 0.662286 O\n0.092457 0.524715 0.678767 O\n0.916864 0.342833 0.834288 O\n0.185511 0.485354 0.329634 O\n0.085433 0.381091 0.167696 O\n0.995447 0.211235 0.075600 O\n0.999764 0.248616 0.433485 O\n0.007979 0.204167 0.255923 O\n0.083665 0.256257 0.663615 O\n0.337738 0.482308 0.824433 O\n0.379862 0.532860 0.168412 O\n0.184430 0.339856 0.825553 O\n0.323371 0.345604 0.977198 O\n0.329557 0.334364 0.478666 O\n0.326952 0.184811 0.330979 O\n0.523972 0.382853 0.678198 O\n0.486427 0.326786 0.331674 O\n0.256617 0.083485 0.160597 O\n0.208300 0.000145 0.749998 O\n0.228810 0.985714 0.932429 O\n0.382845 0.092223 0.678883 O\n0.480114 0.189295 0.828088 O\n0.532497 0.087772 0.169833 O\n0.660417 0.256699 0.161605 O\n0.783631 0.229923 0.933808 O\n0.791177 0.209905 0.750871 O\n0.664676 0.084680 0.658061 O\n0.753618 0.999776 0.434183 O\n0.789116 0.006813 0.255965 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.572680040042641,
"density_atomic": 0.07752531499011237,
"volume": 1160.911116729789,
"volume_molar": 7.767966838661756,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.59833545,
"energy_per_atom": -7.584425949444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.55233545,
"band_gap": 0.5847999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9991495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.757000Z",
"spacegroup": 1
},
{
"id": "mp-1233370",
"created_at": "2022-09-04T14:40:04.162996Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.787593 -3.149805 1.823180\n4.832593 -3.227633 -1.845801\n5.248024 -3.202146 6.246398\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.474090 0.984374 0.540161 Rb\n0.120120 0.598612 0.291384 Mg\n0.041793 0.494425 0.965841 Cu\n0.546995 0.985969 0.963319 Cu\n0.759773 0.507725 0.731456 H\n0.366584 0.473003 0.155340 H\n0.614136 0.477553 0.886143 H\n0.089351 0.199269 0.720869 S\n0.849543 0.803602 0.343233 S\n0.811861 0.030254 0.781621 O\n0.199694 0.408380 0.785098 O\n0.135246 0.941403 0.294745 O\n0.763126 0.563951 0.301141 O\n0.722965 0.411687 0.862930 O\n0.290302 0.597227 0.109118 O\n0.211917 0.018146 0.776974 O\n0.746384 0.994775 0.240866 O\n0.136552 0.352143 0.523762 O\n0.778217 0.698422 0.529998 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.0445124461760686,
"density_atomic": 0.0750745028341738,
"volume": 253.08192905343128,
"volume_molar": 8.021552634589982,
"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
"formula_reduced": "RbMgCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.28327304,
"energy_per_atom": -5.804382791578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.41327304,
"band_gap": 1.3634000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.603000Z",
"spacegroup": 1
},
{
"id": "mp-776176",
"created_at": "2022-09-04T14:40:04.181149Z",
"structure_string": "Li4 Ti3 V3 Cu2 O16\n1.0\n5.838295 0.000000 0.000000\n-2.836946 5.143304 0.000000\n-0.412396 -0.452412 9.792883\nLi Ti V Cu O\n4 3 3 2 16\ndirect\n0.321517 0.660972 0.103901 Li\n0.021766 0.021936 0.004801 Li\n0.020171 0.006653 0.503354 Li\n0.653597 0.322099 0.603994 Li\n0.192307 0.346615 0.780425 Ti\n0.155992 0.819181 0.779744 Ti\n0.343759 0.191363 0.279945 Ti\n0.669238 0.851444 0.794103 V\n0.850297 0.659064 0.292147 V\n0.818673 0.149836 0.284940 V\n0.333313 0.666864 0.506455 Cu\n0.667530 0.329098 0.005956 Cu\n0.155574 0.320002 0.392368 O\n0.007744 0.507473 0.682618 O\n0.341051 0.678735 0.895173 O\n0.991542 0.003399 0.686058 O\n0.997192 0.988694 0.187318 O\n0.173216 0.835369 0.395306 O\n0.462809 0.508675 0.663177 O\n0.469934 0.952178 0.669603 O\n0.331891 0.171055 0.894418 O\n0.705192 0.835220 0.388258 O\n0.513917 0.017369 0.182446 O\n0.497357 0.464833 0.167755 O\n0.673113 0.337169 0.396877 O\n0.843610 0.170433 0.896265 O\n0.946196 0.477309 0.165055 O\n0.841501 0.706661 0.889700 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 3.993895575238446,
"density_atomic": 0.09521803956977347,
"volume": 294.0619248885321,
"volume_molar": 6.324579656554598,
"formula_full": "Li4 Ti3 V3 Cu2 O16",
"formula_reduced": "Li4Ti3V3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -216.59858158,
"energy_per_atom": -7.735663627857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.50658158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0015483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.623000Z",
"spacegroup": 1
},
{
"id": "mp-1218877",
"created_at": "2022-09-04T14:40:04.201712Z",
"structure_string": "Sr2 Ce1 Pr1 Cu3 Pb2 O10\n1.0\n-3.874119 0.000000 0.000000\n-0.001385 -3.902929 0.000000\n1.855265 1.638488 18.796144\nSr Ce Pr Cu Pb O\n2 1 1 3 2 10\ndirect\n0.121794 0.130151 0.236388 Sr\n0.878644 0.869514 0.764619 Sr\n0.784642 0.782593 0.570686 Ce\n0.215114 0.216802 0.429471 Pr\n0.666090 0.668387 0.330622 Cu\n0.332925 0.331245 0.666952 Cu\n0.999555 0.999105 0.999180 Cu\n0.554082 0.546585 0.093746 Pb\n0.446031 0.453401 0.905739 Pb\n0.171409 0.674949 0.341891 O\n0.327613 0.827140 0.655844 O\n0.827500 0.326954 0.655379 O\n0.671286 0.172223 0.340839 O\n0.252704 0.749864 0.505895 O\n0.752280 0.252041 0.506397 O\n0.608508 0.619125 0.209072 O\n0.390651 0.380155 0.789059 O\n0.063008 0.146944 0.095651 O\n0.936165 0.852823 0.902570 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Pr",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ce-Cu-O-Pb-Pr-Sr",
"density": 7.135715666400668,
"density_atomic": 0.06685305064697433,
"volume": 284.2054299112214,
"volume_molar": 9.008026861482577,
"formula_full": "Sr2 Ce1 Pr1 Cu3 Pb2 O10",
"formula_reduced": "Sr2CePrCu3(PbO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -127.59301731,
"energy_per_atom": -6.71542196368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.72301731,
"band_gap": 0.4114000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.411000Z",
"spacegroup": 1
},
{
"id": "mp-779342",
"created_at": "2022-09-04T14:40:04.248282Z",
"structure_string": "Li12 Mn1 V7 P12 O48\n1.0\n8.734675 0.000000 0.000000\n0.051255 8.748458 0.000000\n0.180003 0.035503 12.166484\nLi Mn V P O\n12 1 7 12 48\ndirect\n0.073177 0.081261 0.302546 Li\n0.080695 0.697654 0.236562 Li\n0.206845 0.783660 0.825514 Li\n0.292037 0.281714 0.674164 Li\n0.416394 0.197756 0.262063 Li\n0.427174 0.580650 0.197434 Li\n0.574259 0.417794 0.803506 Li\n0.583998 0.802561 0.737366 Li\n0.708983 0.717653 0.324272 Li\n0.791985 0.218427 0.173387 Li\n0.916234 0.302563 0.763121 Li\n0.926596 0.919246 0.697514 Li\n0.752993 0.538961 0.108375 Mn\n0.246941 0.530151 0.390042 V\n0.253343 0.029278 0.109776 V\n0.246927 0.462113 0.890943 V\n0.252884 0.962036 0.610471 V\n0.747304 0.037920 0.389718 V\n0.746626 0.969672 0.891031 V\n0.753197 0.470092 0.609397 V\n0.036374 0.247917 0.506954 P\n0.103417 0.382809 0.148722 P\n0.105144 0.104802 0.851244 P\n0.394137 0.604776 0.648630 P\n0.397352 0.882613 0.351993 P\n0.462913 0.747677 0.991944 P\n0.535582 0.248631 0.006982 P\n0.602723 0.117228 0.648066 P\n0.605851 0.395715 0.350756 P\n0.895668 0.897313 0.150155 P\n0.896544 0.616816 0.852229 P\n0.964320 0.752491 0.493174 P\n0.049352 0.867080 0.566131 O\n0.074368 0.888707 0.147888 O\n0.069981 0.681763 0.403036 O\n0.070513 0.594582 0.830664 O\n0.108025 0.365649 0.428244 O\n0.143584 0.215354 0.181942 O\n0.145859 0.411712 0.027930 O\n0.144956 0.982729 0.760755 O\n0.159589 0.265813 0.812630 O\n0.169412 0.168612 0.568555 O\n0.172932 0.050969 0.957533 O\n0.194379 0.501079 0.218472 O\n0.305181 0.001090 0.281462 O\n0.326906 0.551812 0.541927 O\n0.329845 0.669415 0.930759 O\n0.339090 0.765850 0.686544 O\n0.355398 0.910666 0.472674 O\n0.358484 0.714804 0.318640 O\n0.354444 0.482650 0.739340 O\n0.392402 0.865294 0.070842 O\n0.427570 0.178754 0.096234 O\n0.427413 0.386440 0.351972 O\n0.429393 0.095386 0.669082 O\n0.450019 0.366271 0.934264 O\n0.546923 0.631225 0.066172 O\n0.570566 0.903994 0.330505 O\n0.572742 0.614692 0.647415 O\n0.569332 0.817706 0.902379 O\n0.603782 0.131469 0.925288 O\n0.645516 0.519062 0.260238 O\n0.641158 0.285182 0.681402 O\n0.644696 0.088701 0.527473 O\n0.659976 0.234420 0.313507 O\n0.668252 0.322786 0.067740 O\n0.672900 0.448039 0.458034 O\n0.695042 0.999029 0.718722 O\n0.804958 0.499340 0.782029 O\n0.827381 0.948885 0.042302 O\n0.830775 0.832261 0.431933 O\n0.843866 0.738731 0.191530 O\n0.856274 0.021703 0.239205 O\n0.859856 0.591761 0.974594 O\n0.857872 0.784658 0.817564 O\n0.892546 0.634720 0.572157 O\n0.929395 0.403152 0.170308 O\n0.930149 0.318735 0.597343 O\n0.926440 0.114347 0.852202 O\n0.951889 0.132979 0.434387 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.91933901085235,
"density_atomic": 0.08604916018772792,
"volume": 929.7011130087632,
"volume_molar": 6.998488709084298,
"formula_full": "Li12 Mn1 V7 P12 O48",
"formula_reduced": "Li12MnV7(PO4)12",
"formula_anonymous": "AB7C12D12E48",
"energy": -614.48036731,
"energy_per_atom": -7.681004591375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.93636731,
"band_gap": 0.1814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.795000Z",
"spacegroup": 1
},
{
"id": "mp-1176144",
"created_at": "2022-09-04T14:40:04.306448Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.026042 0.000000 0.000000\n-0.094686 5.068118 0.000000\n-0.686893 -0.705483 19.117371\nLi Mn Co O\n9 2 5 16\ndirect\n0.006645 0.620760 0.874679 Li\n0.499899 0.750209 0.749797 Li\n0.992243 0.878640 0.624958 Li\n0.495933 0.001577 0.500645 Li\n0.999427 0.125185 0.375510 Li\n0.499267 0.249592 0.250059 Li\n0.000171 0.375351 0.124579 Li\n0.503943 0.497884 0.999539 Li\n0.000075 0.249659 0.749713 Li\n0.995510 0.003157 0.998416 Mn\n0.500598 0.624850 0.375975 Mn\n0.511327 0.126551 0.868617 Co\n0.498741 0.375247 0.630865 Co\n0.995537 0.493184 0.502609 Co\n0.003229 0.752086 0.249314 Co\n0.494179 0.873785 0.124681 Co\n0.526718 0.844140 0.934555 O\n0.035960 0.948338 0.816990 O\n0.500606 0.093937 0.680026 O\n0.036500 0.208156 0.563411 O\n0.486254 0.330484 0.438913 O\n0.039762 0.456592 0.311187 O\n0.491808 0.584965 0.186729 O\n0.980956 0.709370 0.061739 O\n0.500137 0.406886 0.819487 O\n0.972002 0.552078 0.682961 O\n0.508834 0.653406 0.564602 O\n0.961436 0.792381 0.440856 O\n0.518109 0.916457 0.311708 O\n0.005379 0.041068 0.187275 O\n0.462210 0.170425 0.063400 O\n0.976612 0.293604 0.936203 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.094854142859388,
"density_atomic": 0.10914406896142166,
"volume": 293.19046196922346,
"volume_molar": 5.5176069733377835,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.43012648,
"energy_per_atom": -6.4821914525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.91212648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.881000Z",
"spacegroup": 1
},
{
"id": "mp-1100447",
"created_at": "2022-09-04T14:40:04.348787Z",
"structure_string": "Mg8 Si14\n1.0\n4.024773 0.000000 0.000000\n0.157018 6.917569 0.000000\n0.180529 0.163049 14.028109\nMg Si\n8 14\ndirect\n0.635742 0.103027 0.076009 Mg\n0.595699 0.373943 0.497697 Mg\n0.094474 0.204239 0.651019 Mg\n0.104524 0.561894 0.340257 Mg\n0.625807 0.567839 0.150832 Mg\n0.653216 0.497677 0.909928 Mg\n0.078298 0.680206 0.584658 Mg\n0.103928 0.057692 0.420334 Mg\n0.144254 0.386681 0.036106 Si\n0.119355 0.746770 0.020547 Si\n0.604834 0.876583 0.927096 Si\n0.110500 0.144244 0.902043 Si\n0.591751 0.748740 0.441573 Si\n0.597333 0.993672 0.559258 Si\n0.604717 0.194767 0.796925 Si\n0.121230 0.882422 0.182540 Si\n0.610936 0.255649 0.303388 Si\n0.167568 0.713299 0.790887 Si\n0.551623 0.487972 0.696960 Si\n0.118660 0.253404 0.197840 Si\n0.614841 0.894517 0.285241 Si\n0.657939 0.878384 0.725324 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4984128677589155,
"density_atomic": 0.0563285612328116,
"volume": 390.56562991324756,
"volume_molar": 10.691096360707471,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -84.89649397,
"energy_per_atom": -3.858931544090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.89049397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.454000Z",
"spacegroup": 1
},
{
"id": "mp-799788",
"created_at": "2022-09-04T14:40:04.350561Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n5.020478 0.000000 0.000000\n-1.626925 4.749965 0.000000\n-1.591258 -2.438798 8.688913\nLi Ni O F\n8 4 8 4\ndirect\n0.498350 0.984402 0.005335 Li\n0.257617 0.245719 0.167934 Li\n0.991789 0.504137 0.330262 Li\n0.718685 0.732218 0.504554 Li\n0.247943 0.235656 0.505163 Li\n0.496871 0.992470 0.667073 Li\n0.752921 0.768112 0.828776 Li\n0.003211 0.516866 0.004904 Li\n0.761334 0.762877 0.165682 Ni\n0.519143 0.003287 0.327719 Ni\n0.990711 0.492035 0.665736 Ni\n0.263759 0.247818 0.827803 Ni\n0.528584 0.995199 0.175568 O\n0.970173 0.512982 0.174117 O\n0.730985 0.748894 0.325508 O\n0.450695 0.954591 0.499580 O\n0.214653 0.256877 0.674243 O\n0.728987 0.695403 0.675278 O\n0.524540 0.042803 0.825538 O\n0.797166 0.800714 0.999912 O\n0.229530 0.224210 0.335079 F\n0.971524 0.467896 0.498893 F\n0.021722 0.514565 0.835136 F\n0.287288 0.281979 0.999047 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.961232721545173,
"density_atomic": 0.11582713525212875,
"volume": 207.2053318745869,
"volume_molar": 5.1992486448803215,
"formula_full": "Li8 Ni4 O8 F4",
"formula_reduced": "Li2NiO2F",
"formula_anonymous": "ABC2D2",
"energy": -101.3969016,
"energy_per_atom": -4.2248709,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.8889016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5041362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.468000Z",
"spacegroup": 1
}
]
}