HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=38",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=36",
"results": [
{
"id": "mp-973225",
"created_at": "2022-09-04T14:39:07.075261Z",
"structure_string": "Na2 Cr1 H2 F8\n1.0\n4.026874 3.716836 0.000000\n-4.026874 3.716836 0.000000\n0.000000 2.257223 5.000341\nNa Cr H F\n2 1 2 8\ndirect\n0.737579 0.262421 0.500000 Na\n0.262421 0.737579 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.346073 0.346073 0.217863 H\n0.653927 0.653927 0.782137 H\n0.678417 0.001701 0.220652 F\n0.143570 0.143570 0.222247 F\n0.998299 0.321583 0.779348 F\n0.459874 0.459874 0.264994 F\n0.540126 0.540126 0.735006 F\n0.001701 0.678417 0.220652 F\n0.856430 0.856430 0.777753 F\n0.321583 0.998299 0.779348 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Na",
"Cr",
"H",
"F"
],
"chemical_system": "Cr-F-H-Na",
"density": 2.795387037468407,
"density_atomic": 0.0868504943316771,
"volume": 149.68251015767095,
"volume_molar": 6.933916503689417,
"formula_full": "Na2 Cr1 H2 F8",
"formula_reduced": "Na2CrH2F8",
"formula_anonymous": "AB2C2D8",
"energy": -67.75025378000001,
"energy_per_atom": -5.211557983076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.05525378,
"band_gap": 1.589,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.341000Z",
"spacegroup": 12
},
{
"id": "mp-1093724",
"created_at": "2022-09-04T14:39:08.871989Z",
"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Os"
],
"chemical_system": "Mn-Os-Si",
"density": 1.1386968511951798,
"density_atomic": 0.005918132626033933,
"volume": 675.8888745419382,
"volume_molar": 101.75744851523831,
"formula_full": "Mn1 Si1 Os2",
"formula_reduced": "MnSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.60093167,
"energy_per_atom": -5.6502329175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.67193167,
"band_gap": 0.193,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9998769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.414000Z",
"spacegroup": 71
},
{
"id": "mp-1193000",
"created_at": "2022-09-04T14:39:07.577882Z",
"structure_string": "Ni1 C4 S4 N2 O12\n1.0\n9.839377 -0.299748 1.130949\n3.103454 6.935435 2.669378\n-0.215170 0.553321 7.550313\nNi C S N O\n1 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Ni\n0.106419 0.372702 0.858319 C\n0.893581 0.627298 0.141681 C\n0.901472 0.142727 0.786202 C\n0.098528 0.857273 0.213798 C\n0.317337 0.580762 0.720656 S\n0.682663 0.419238 0.279344 S\n0.560342 0.164822 0.827265 S\n0.439658 0.835178 0.172735 S\n0.444170 0.372441 0.793242 N\n0.555830 0.627559 0.206758 N\n0.272153 0.657862 0.873776 O\n0.727847 0.342138 0.126224 O\n0.165235 0.270849 0.007119 O\n0.834765 0.729151 0.992881 O\n0.924979 0.184772 0.628280 O\n0.075021 0.815228 0.371720 O\n0.578610 0.107790 0.655853 O\n0.421390 0.892210 0.344147 O\n0.290195 0.092510 0.579739 O\n0.709805 0.907490 0.420261 O\n0.311593 0.226246 0.427410 O\n0.688407 0.773754 0.572590 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ni",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-Ni-O-S",
"density": 1.4770416323908848,
"density_atomic": 0.04496325960025173,
"volume": 511.5287504616599,
"volume_molar": 13.393470165508832,
"formula_full": "Ni1 C4 S4 N2 O12",
"formula_reduced": "NiC4S4(NO6)2",
"formula_anonymous": "AB2C4D4E12",
"energy": -142.39299365,
"energy_per_atom": -6.190999723913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.19799365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.279000Z",
"spacegroup": 2
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1220126",
"created_at": "2022-09-04T14:39:07.593796Z",
"structure_string": "Os1 Cl1 F8\n1.0\n5.649436 0.164263 0.043038\n0.167947 5.674351 -0.080364\n0.039451 -0.087501 6.154141\nOs Cl F\n1 1 8\ndirect\n0.500381 0.501088 0.495802 Os\n0.000115 0.999685 0.935720 Cl\n0.708898 0.232405 0.488883 F\n0.291840 0.770196 0.506274 F\n0.748571 0.181204 0.992789 F\n0.249268 0.816152 0.979773 F\n0.684919 0.626743 0.716258 F\n0.315139 0.370921 0.278908 F\n0.679929 0.645500 0.284871 F\n0.320338 0.359204 0.708921 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Os",
"Cl",
"F"
],
"chemical_system": "Cl-F-Os",
"density": 3.1824261160460123,
"density_atomic": 0.05074537714829116,
"volume": 197.0622855117897,
"volume_molar": 11.867368218393063,
"formula_full": "Os1 Cl1 F8",
"formula_reduced": "OsClF8",
"formula_anonymous": "ABC8",
"energy": -44.94714809999999,
"energy_per_atom": -4.49471481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.2511481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0287586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.660000Z",
"spacegroup": 1
},
{
"id": "mp-1211093",
"created_at": "2022-09-04T14:39:09.417416Z",
"structure_string": "Li2 Ca2 Fe2 F12\n1.0\n-2.612988 -4.525828 0.000000\n-2.612988 4.525828 0.000000\n0.000000 0.000000 -9.928048\nLi Ca Fe F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.984417 0.345615 0.860476 F\n0.015583 0.654385 0.139524 F\n0.361198 0.015583 0.860476 F\n0.361198 0.345615 0.639524 F\n0.638802 0.984417 0.139524 F\n0.638802 0.654385 0.360476 F\n0.654385 0.638802 0.860476 F\n0.654385 0.015583 0.639524 F\n0.345615 0.361198 0.139524 F\n0.345615 0.984417 0.360476 F\n0.984417 0.638802 0.639524 F\n0.015583 0.361198 0.360476 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Fe",
"F"
],
"chemical_system": "Ca-F-Fe-Li",
"density": 3.0670301546737564,
"density_atomic": 0.0766554753323354,
"volume": 234.8168858383832,
"volume_molar": 7.8561129963533025,
"formula_full": "Li2 Ca2 Fe2 F12",
"formula_reduced": "LiCaFeF6",
"formula_anonymous": "ABCD6",
"energy": -107.42523902,
"energy_per_atom": -5.968068834444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.36923902,
"band_gap": 4.1719,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0005125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.679000Z",
"spacegroup": 163
},
{
"id": "mp-1209135",
"created_at": "2022-09-04T14:39:07.624954Z",
"structure_string": "S12 N8 O16\n1.0\n-5.991077 0.000000 2.040468\n-0.005866 0.000000 -7.229641\n0.000000 -13.888478 0.000000\nS N O\n12 8 16\ndirect\n0.900992 0.859226 0.851979 S\n0.099008 0.140774 0.148021 S\n0.099008 0.640774 0.351979 S\n0.900992 0.359226 0.648021 S\n0.715169 0.943309 0.391532 S\n0.284831 0.056691 0.608468 S\n0.284831 0.556691 0.891532 S\n0.715169 0.443309 0.108468 S\n0.508895 0.748914 0.577874 S\n0.491105 0.251086 0.422126 S\n0.491105 0.751086 0.077874 S\n0.508895 0.248914 0.922126 S\n0.639919 0.805975 0.481187 N\n0.360081 0.194025 0.518813 N\n0.360081 0.694025 0.981187 N\n0.639919 0.305975 0.018813 N\n0.370726 0.877417 0.615471 N\n0.629274 0.122583 0.384529 N\n0.629274 0.622583 0.115471 N\n0.370726 0.377417 0.884529 N\n0.860312 0.526925 0.595587 O\n0.139688 0.473075 0.404413 O\n0.139688 0.973075 0.095587 O\n0.860312 0.026925 0.904413 O\n0.840187 0.682959 0.913266 O\n0.159813 0.317041 0.086734 O\n0.159813 0.817041 0.413266 O\n0.840187 0.182959 0.586734 O\n0.731952 0.831084 0.772415 O\n0.268048 0.168916 0.227585 O\n0.268048 0.668916 0.272415 O\n0.731952 0.331084 0.727585 O\n0.870305 0.588397 0.315573 O\n0.129695 0.411603 0.684427 O\n0.129695 0.911603 0.815573 O\n0.870305 0.088397 0.184427 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 2.0775250376557928,
"density_atomic": 0.059828238165414306,
"volume": 601.7225494835145,
"volume_molar": 10.065716365154971,
"formula_full": "S12 N8 O16",
"formula_reduced": "S3(NO2)2",
"formula_anonymous": "A2B3C4",
"energy": -218.67445502,
"energy_per_atom": -6.0742904172222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.79445502,
"band_gap": 0.2568,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0298466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.642000Z",
"spacegroup": 14
},
{
"id": "mp-1355185",
"created_at": "2022-09-04T14:39:08.181269Z",
"structure_string": "Ca1 Ti2 Fe2 P6 O24\n1.0\n7.702279 -4.337111 0.000000\n7.702279 4.337111 0.000000\n5.260076 0.000000 7.104029\nCa Ti Fe P O\n1 2 2 6 24\ndirect\n0.001119 0.001119 0.001119 Ca\n0.851566 0.851566 0.851566 Ti\n0.362602 0.362602 0.362602 Ti\n0.641982 0.641982 0.641982 Fe\n0.147579 0.147579 0.147579 Fe\n0.250435 0.964296 0.538786 P\n0.964296 0.538786 0.250435 P\n0.538786 0.250435 0.964296 P\n0.458807 0.752324 0.033740 P\n0.033740 0.458807 0.752324 P\n0.752324 0.033740 0.458807 P\n0.716936 0.868228 0.487223 O\n0.487223 0.716936 0.868228 O\n0.079952 0.940516 0.727342 O\n0.868228 0.487223 0.716936 O\n0.210487 0.992315 0.375349 O\n0.418441 0.780652 0.560992 O\n0.940516 0.727342 0.079952 O\n0.780652 0.560992 0.418441 O\n0.626918 0.796685 0.996604 O\n0.560992 0.418441 0.780652 O\n0.273882 0.920403 0.061354 O\n0.996604 0.626918 0.796685 O\n0.992315 0.375349 0.210487 O\n0.727342 0.079952 0.940516 O\n0.442653 0.578255 0.214681 O\n0.375349 0.210487 0.992315 O\n0.214681 0.442653 0.578255 O\n0.061354 0.273882 0.920403 O\n0.578255 0.214681 0.442653 O\n0.796685 0.996604 0.626918 O\n0.133426 0.502570 0.289157 O\n0.920403 0.061354 0.273882 O\n0.502570 0.289157 0.133426 O\n0.289157 0.133426 0.502570 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P-Ti",
"density": 2.8595133221996925,
"density_atomic": 0.0737417669693769,
"volume": 474.6292560976281,
"volume_molar": 8.166526254382871,
"formula_full": "Ca1 Ti2 Fe2 P6 O24",
"formula_reduced": "CaTi2Fe2(PO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -280.48557959,
"energy_per_atom": -8.013873702571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.48557959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0239882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.500000Z",
"spacegroup": 146
},
{
"id": "mp-1101943",
"created_at": "2022-09-04T14:39:09.533783Z",
"structure_string": "Ta4 Fe4 Si4\n1.0\n6.175422 0.000000 0.000000\n0.000000 3.738299 0.000000\n0.000000 0.000000 6.983151\nTa Fe Si\n4 4 4\ndirect\n0.015845 0.250000 0.312813 Ta\n0.515845 0.250000 0.187187 Ta\n0.984155 0.750000 0.687187 Ta\n0.484155 0.750000 0.812813 Ta\n0.148795 0.250000 0.935426 Fe\n0.648795 0.250000 0.564574 Fe\n0.851205 0.750000 0.064574 Fe\n0.351205 0.750000 0.435426 Fe\n0.277889 0.250000 0.615197 Si\n0.777889 0.250000 0.884803 Si\n0.722111 0.750000 0.384803 Si\n0.222111 0.750000 0.115197 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ta",
"density": 10.913485910315984,
"density_atomic": 0.07443704732365689,
"volume": 161.21004837582095,
"volume_molar": 8.09024669371336,
"formula_full": "Ta4 Fe4 Si4",
"formula_reduced": "TaFeSi",
"formula_anonymous": "ABC",
"energy": -110.10891626999998,
"energy_per_atom": -9.175743022499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.39291627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3170132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.052000Z",
"spacegroup": 62
},
{
"id": "mp-1175910",
"created_at": "2022-09-04T14:39:09.438344Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916168 0.000000 0.000000\n1.517888 6.304589 0.000000\n1.297196 0.101190 7.670079\nLi Mn Co O\n9 2 5 16\ndirect\n0.936760 0.880003 0.369857 Li\n0.682668 0.369851 0.882863 Li\n0.573645 0.137933 0.608242 Li\n0.314910 0.613627 0.136731 Li\n0.188194 0.367612 0.880930 Li\n0.810964 0.617210 0.132487 Li\n0.440623 0.884138 0.369100 Li\n0.060163 0.131267 0.620461 Li\n0.628948 0.252897 0.248702 Li\n0.996169 0.999311 0.004830 Mn\n0.875092 0.751414 0.748058 Mn\n0.751963 0.505665 0.495218 Co\n0.500451 0.001539 0.004813 Co\n0.260953 0.489685 0.487030 Co\n0.376422 0.738388 0.746524 Co\n0.120866 0.252305 0.249869 Co\n0.200515 0.938212 0.178817 O\n0.956236 0.461177 0.675871 O\n0.849138 0.214263 0.434480 O\n0.608243 0.708973 0.924182 O\n0.456235 0.450525 0.694655 O\n0.081744 0.701955 0.924167 O\n0.728795 0.944957 0.162512 O\n0.330132 0.198930 0.440905 O\n0.660653 0.803222 0.576231 O\n0.400412 0.288108 0.067711 O\n0.276567 0.036068 0.835422 O\n0.038689 0.557503 0.310263 O\n0.920047 0.291150 0.060197 O\n0.531762 0.566211 0.335505 O\n0.138519 0.798500 0.576775 O\n0.803519 0.047400 0.816589 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.196537996642929,
"density_atomic": 0.11185434609521579,
"volume": 286.0863356418897,
"volume_molar": 5.3839130710877035,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.36604163,
"energy_per_atom": -6.5114388009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.84804163,
"band_gap": 0.5143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.275000Z",
"spacegroup": 1
},
{
"id": "mp-759429",
"created_at": "2022-09-04T14:39:08.186923Z",
"structure_string": "Li12 Mn8 F28\n1.0\n10.874483 0.000000 0.000000\n0.000000 7.598561 0.000000\n0.000000 5.065269 7.595600\nLi Mn F\n12 8 28\ndirect\n0.584507 0.748710 0.709625 Li\n0.206764 0.354076 0.028254 Li\n0.903770 0.110152 0.195215 Li\n0.084507 0.251290 0.790375 Li\n0.293236 0.354076 0.528254 Li\n0.403770 0.889848 0.304785 Li\n0.596230 0.110152 0.695215 Li\n0.706764 0.645924 0.471746 Li\n0.915493 0.748710 0.209625 Li\n0.096230 0.889848 0.804785 Li\n0.793236 0.645924 0.971746 Li\n0.415493 0.251290 0.290375 Li\n0.278724 0.707755 0.644897 Mn\n0.916404 0.768126 0.615531 Mn\n0.416404 0.231874 0.884469 Mn\n0.778724 0.292245 0.855103 Mn\n0.221276 0.707755 0.144897 Mn\n0.583596 0.768126 0.115531 Mn\n0.083596 0.231874 0.384469 Mn\n0.721276 0.292245 0.355103 Mn\n0.454617 0.561311 0.754688 F\n0.363985 0.198004 0.117102 F\n0.729961 0.617111 0.698698 F\n0.780843 0.338696 0.085033 F\n0.893752 0.128704 0.428459 F\n0.071350 0.208264 0.171427 F\n0.374069 0.971273 0.469827 F\n0.229961 0.382889 0.801302 F\n0.954617 0.438689 0.745312 F\n0.136015 0.198004 0.617102 F\n0.874069 0.028727 0.030173 F\n0.719157 0.338696 0.585033 F\n0.571350 0.791736 0.328573 F\n0.606248 0.128704 0.928459 F\n0.393752 0.871296 0.071541 F\n0.428650 0.208264 0.671427 F\n0.280843 0.661304 0.414967 F\n0.125931 0.971273 0.969827 F\n0.863984 0.801996 0.382898 F\n0.045383 0.561311 0.254688 F\n0.770039 0.617111 0.198698 F\n0.625931 0.028727 0.530173 F\n0.928650 0.791736 0.828573 F\n0.106248 0.871296 0.571541 F\n0.219157 0.661304 0.914967 F\n0.270039 0.382889 0.301302 F\n0.636015 0.801996 0.882898 F\n0.545383 0.438689 0.245312 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.790597828702374,
"density_atomic": 0.07647846781528986,
"volume": 627.6276365254753,
"volume_molar": 7.874295775046936,
"formula_full": "Li12 Mn8 F28",
"formula_reduced": "Li3Mn2F7",
"formula_anonymous": "A2B3C7",
"energy": -294.24661713,
"energy_per_atom": -6.130137856875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.96661713,
"band_gap": 3.4366,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9996075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.689000Z",
"spacegroup": 14
},
{
"id": "mp-775324",
"created_at": "2022-09-04T14:39:09.767554Z",
"structure_string": "Li11 Co12 P12 O48\n1.0\n7.602639 0.000000 0.000000\n1.266845 11.163660 0.000000\n2.920630 3.696125 10.258733\nLi Co P O\n11 12 12 48\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.333015 0.833363 0.500222 Li\n0.666950 0.666834 0.500061 Li\n0.333050 0.333166 0.499939 Li\n0.666985 0.166637 0.499778 Li\n0.666464 0.167950 0.999708 Li\n0.000000 0.000000 0.000000 Li\n0.326780 0.336528 0.999222 Li\n0.333536 0.832050 0.000292 Li\n0.673220 0.663472 0.000778 Li\n0.078004 0.332261 0.781925 Co\n0.747562 0.996592 0.779773 Co\n0.412615 0.661796 0.782983 Co\n0.265888 0.016327 0.721201 Co\n0.600660 0.349872 0.721351 Co\n0.933310 0.679345 0.726077 Co\n0.066690 0.320655 0.273923 Co\n0.734112 0.983673 0.278799 Co\n0.399340 0.650128 0.278649 Co\n0.921996 0.667739 0.218075 Co\n0.252438 0.003408 0.220227 Co\n0.587385 0.338204 0.217017 Co\n0.726443 0.474374 0.905358 P\n0.391909 0.142035 0.904776 P\n0.057072 0.808901 0.903928 P\n0.995530 0.245316 0.594586 P\n0.661821 0.911219 0.595420 P\n0.328734 0.578374 0.595373 P\n0.671266 0.421626 0.404627 P\n0.338179 0.088781 0.404580 P\n0.004470 0.754684 0.405414 P\n0.608091 0.857965 0.095224 P\n0.942928 0.191099 0.096072 P\n0.273557 0.525626 0.094642 P\n0.289655 0.532406 0.953252 O\n0.613590 0.863979 0.954802 O\n0.948481 0.197235 0.954998 O\n0.947743 0.707536 0.897404 O\n0.618661 0.368088 0.900906 O\n0.285532 0.034961 0.902147 O\n0.323802 0.280204 0.832325 O\n0.599173 0.143489 0.832550 O\n0.265996 0.809316 0.833298 O\n0.658501 0.614171 0.833313 O\n0.993406 0.949798 0.832777 O\n0.929283 0.475869 0.827290 O\n0.154539 0.198862 0.667253 O\n0.488092 0.531335 0.667995 O\n0.821996 0.864834 0.666168 O\n0.215428 0.669930 0.666875 O\n0.546522 0.002240 0.667225 O\n0.880228 0.335814 0.666662 O\n0.886287 0.136621 0.597793 O\n0.552504 0.802600 0.598993 O\n0.219631 0.470471 0.597952 O\n0.583090 0.334203 0.545149 O\n0.917245 0.667333 0.545826 O\n0.251658 0.000589 0.545144 O\n0.748342 0.999411 0.454856 O\n0.416910 0.665797 0.454851 O\n0.082755 0.332667 0.454174 O\n0.447496 0.197400 0.401007 O\n0.113713 0.863379 0.402207 O\n0.780369 0.529529 0.402048 O\n0.845461 0.801138 0.332747 O\n0.511908 0.468665 0.332005 O\n0.119772 0.664186 0.333338 O\n0.453478 0.997760 0.332775 O\n0.178004 0.135166 0.333832 O\n0.784572 0.330070 0.333125 O\n0.341499 0.385829 0.166687 O\n0.070717 0.524131 0.172710 O\n0.676198 0.719796 0.167675 O\n0.400827 0.856511 0.167450 O\n0.006594 0.050202 0.167223 O\n0.734004 0.190684 0.166702 O\n0.052257 0.292464 0.102596 O\n0.714468 0.965039 0.097853 O\n0.381339 0.631912 0.099094 O\n0.386410 0.136021 0.045198 O\n0.710345 0.467594 0.046748 O\n0.051519 0.802765 0.045002 O\n",
"nsites": 83,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.667837904114983,
"density_atomic": 0.09532644458112956,
"volume": 870.6922865392416,
"volume_molar": 6.317387359259719,
"formula_full": "Li11 Co12 P12 O48",
"formula_reduced": "Li11Co12(PO4)12",
"formula_anonymous": "A11B12C12D48",
"energy": -604.27394662,
"energy_per_atom": -7.280408995421686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.64194662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0071478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.778000Z",
"spacegroup": 2
}
]
}