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=formation_energy_per_atom&page=97",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=95",
"results": [
{
"id": "mp-976190",
"created_at": "2022-09-04T14:41:31.815844Z",
"structure_string": "K6 Tl2 Au10\n1.0\n-2.888228 4.291580 10.079031\n2.888228 -4.291580 10.079031\n2.888228 4.291580 -10.079031\nK Tl Au\n6 2 10\ndirect\n0.794668 0.413617 0.381051 K\n0.532567 0.913617 0.618949 K\n0.130857 0.750000 0.380857 K\n0.869143 0.250000 0.619143 K\n0.467433 0.086383 0.381051 K\n0.205332 0.586383 0.618949 K\n0.415906 0.250000 0.165906 Tl\n0.584094 0.750000 0.834094 Tl\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.189709 0.189709 0.500000 Au\n0.189709 0.689709 0.000000 Au\n0.313492 0.356185 0.957307 Au\n0.898878 0.856185 0.042693 Au\n0.101122 0.143815 0.957307 Au\n0.686508 0.643815 0.042693 Au\n0.810291 0.310291 0.000000 Au\n0.810291 0.810291 0.500000 Au\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Tl",
"Au"
],
"chemical_system": "Au-K-Tl",
"density": 8.682898408477838,
"density_atomic": 0.03602011094734628,
"volume": 499.7208372376243,
"volume_molar": 16.718829014166797,
"formula_full": "K6 Tl2 Au10",
"formula_reduced": "K3TlAu5",
"formula_anonymous": "AB3C5",
"energy": -49.44338657,
"energy_per_atom": -2.7468548094444447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.44338657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.704000Z",
"spacegroup": 74
},
{
"id": "mp-760104",
"created_at": "2022-09-04T14:41:31.085773Z",
"structure_string": "In1 Fe29 O40\n1.0\n-6.812199 6.812199 4.317011\n6.812199 -6.812199 4.317011\n6.812199 6.812199 -4.317011\nIn Fe O\n1 29 40\ndirect\n0.750000 0.250000 0.500000 In\n0.078848 0.729392 0.548337 Fe\n0.679420 0.531063 0.451276 Fe\n0.469489 0.921152 0.650544 Fe\n0.201216 0.601074 0.801774 Fe\n0.398926 0.200700 0.600142 Fe\n0.181055 0.530511 0.451663 Fe\n0.875538 0.625597 0.752199 Fe\n0.771856 0.320580 0.851643 Fe\n0.973586 0.923924 0.647549 Fe\n0.079787 0.228144 0.548724 Fe\n0.554535 0.653959 0.701714 Fe\n0.346041 0.047755 0.900576 Fe\n0.468937 0.920213 0.148357 Fe\n0.076076 0.723625 0.049662 Fe\n0.673978 0.524253 0.949645 Fe\n0.876661 0.124462 0.750059 Fe\n0.275667 0.326022 0.850276 Fe\n0.799300 0.399442 0.198226 Fe\n0.000000 0.000000 0.000000 Fe\n0.374403 0.126602 0.249941 Fe\n0.673963 0.026414 0.950338 Fe\n0.574609 0.724333 0.050355 Fe\n0.270608 0.818945 0.349456 Fe\n0.475747 0.425391 0.149724 Fe\n0.952245 0.852821 0.298286 Fe\n0.147179 0.445465 0.099424 Fe\n0.276375 0.326037 0.352451 Fe\n0.873398 0.123339 0.247801 Fe\n0.600558 0.798784 0.399858 Fe\n0.424770 0.778805 0.445301 O\n0.221195 0.666495 0.645965 O\n0.333505 0.979470 0.554699 O\n0.826453 0.495969 0.562008 O\n0.735556 0.173547 0.669516 O\n0.926572 0.788120 0.457566 O\n0.530994 0.073428 0.861547 O\n0.330553 0.469006 0.542434 O\n0.107655 0.868098 0.745946 O\n0.913528 0.254161 0.944534 O\n0.745839 0.690374 0.659368 O\n0.634328 0.391425 0.756546 O\n0.831139 0.977965 0.561911 O\n0.022035 0.583946 0.853174 O\n0.217019 0.173901 0.657450 O\n0.914478 0.749305 0.945642 O\n0.730772 0.168861 0.146826 O\n0.826099 0.483549 0.043118 O\n0.031165 0.085522 0.834827 O\n0.122219 0.365672 0.757098 O\n0.211880 0.669447 0.138453 O\n0.430101 0.288983 0.952734 O\n0.522632 0.569899 0.858881 O\n0.309626 0.968994 0.055466 O\n0.638291 0.892345 0.760443 O\n0.504031 0.066039 0.330484 O\n0.131902 0.877848 0.239557 O\n0.336249 0.477368 0.047266 O\n0.711017 0.663751 0.141119 O\n0.608575 0.365121 0.242902 O\n0.250695 0.196337 0.165173 O\n0.020530 0.575230 0.354035 O\n0.803663 0.968835 0.054358 O\n0.440431 0.782981 0.956882 O\n0.416054 0.269228 0.438089 O\n0.516451 0.559569 0.342550 O\n0.634879 0.877781 0.243454 O\n0.031006 0.086472 0.340632 O\n0.122152 0.361709 0.254054 O\n0.933961 0.264444 0.437992 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"In",
"Fe",
"O"
],
"chemical_system": "Fe-In-O",
"density": 4.920018185633732,
"density_atomic": 0.08735348600205667,
"volume": 801.3418033294275,
"volume_molar": 6.893990195031499,
"formula_full": "In1 Fe29 O40",
"formula_reduced": "InFe29O40",
"formula_anonymous": "AB29C40",
"energy": -558.31179502,
"energy_per_atom": -7.975882786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.4077950199999,
"band_gap": 0.8813999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 134.9997747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.067000Z",
"spacegroup": 82
},
{
"id": "mp-1100736",
"created_at": "2022-09-04T14:41:31.355776Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.440027 19.337131 0.000000\n-1.440027 19.337131 0.000000\n0.000000 0.138212 5.186602\nLi Mn Co O\n9 2 5 16\ndirect\n0.558437 0.558437 0.819836 Li\n0.441563 0.441563 0.180164 Li\n0.310865 0.310865 0.565522 Li\n0.188692 0.188692 0.933526 Li\n0.059278 0.059278 0.320734 Li\n0.940722 0.940722 0.679266 Li\n0.811308 0.811308 0.066474 Li\n0.689135 0.689135 0.434478 Li\n0.500000 0.500000 0.500000 Li\n0.124001 0.124001 0.625861 Mn\n0.875999 0.875999 0.374139 Mn\n0.000000 0.000000 0.000000 Co\n0.749974 0.749974 0.750214 Co\n0.624609 0.624609 0.126417 Co\n0.375391 0.375391 0.873583 Co\n0.250026 0.250026 0.249786 Co\n0.595003 0.595003 0.491264 O\n0.471595 0.471595 0.855972 O\n0.346880 0.346880 0.240691 O\n0.220526 0.220526 0.591458 O\n0.097272 0.097272 0.989698 O\n0.973267 0.973267 0.291359 O\n0.847876 0.847876 0.736334 O\n0.720432 0.720432 0.092016 O\n0.528405 0.528405 0.144028 O\n0.404997 0.404997 0.508736 O\n0.279568 0.279568 0.907984 O\n0.152124 0.152124 0.263666 O\n0.026733 0.026733 0.708641 O\n0.902728 0.902728 0.010302 O\n0.779474 0.779474 0.408542 O\n0.653120 0.653120 0.759309 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.156355453085235,
"density_atomic": 0.11078332228042274,
"volume": 288.85214255444777,
"volume_molar": 5.43596331653272,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.41968527,
"energy_per_atom": -6.4818651646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.90168527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.4804943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.619000Z",
"spacegroup": 12
},
{
"id": "mp-1077905",
"created_at": "2022-09-04T14:41:31.378757Z",
"structure_string": "In1 Rh3 Pb1 S2\n1.0\n4.955884 -2.872162 0.000000\n4.955884 2.872162 0.000000\n3.291334 0.000000 4.687987\nIn Rh Pb S\n1 3 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Pb\n0.781726 0.781726 0.781726 S\n0.218274 0.218274 0.218274 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"In",
"Rh",
"Pb",
"S"
],
"chemical_system": "In-Pb-Rh-S",
"density": 8.645751787765468,
"density_atomic": 0.052450735333229304,
"volume": 133.45856746388196,
"volume_molar": 11.48151826993505,
"formula_full": "In1 Rh3 Pb1 S2",
"formula_reduced": "InRh3PbS2",
"formula_anonymous": "ABC2D3",
"energy": -40.89044646,
"energy_per_atom": -5.841492351428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.88444646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.224000Z",
"spacegroup": 166
},
{
"id": "mp-1185609",
"created_at": "2022-09-04T14:41:31.387413Z",
"structure_string": "Li1 Gd2 Rh1\n1.0\n0.000000 3.537736 3.537736\n3.537736 0.000000 3.537736\n3.537736 3.537736 0.000000\nLi Gd Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Gd",
"Rh"
],
"chemical_system": "Gd-Li-Rh",
"density": 7.95725843570546,
"density_atomic": 0.04517037881078385,
"volume": 88.5536075921739,
"volume_molar": 13.332057243146899,
"formula_full": "Li1 Gd2 Rh1",
"formula_reduced": "LiGd2Rh",
"formula_anonymous": "ABC2",
"energy": -29.08748938,
"energy_per_atom": -7.271872345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.08748938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8820757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.940000Z",
"spacegroup": 225
},
{
"id": "mp-642648",
"created_at": "2022-09-04T14:41:31.569148Z",
"structure_string": "K2 P2 H4 O4\n1.0\n3.726150 3.706776 0.000000\n-3.726150 3.706776 0.000000\n0.000000 3.109330 6.592418\nK P H O\n2 2 4 4\ndirect\n0.643022 0.356978 0.250000 K\n0.356978 0.643022 0.750000 K\n0.182195 0.817805 0.250000 P\n0.817805 0.182195 0.750000 P\n0.189078 0.069470 0.100842 H\n0.930530 0.810922 0.399158 H\n0.810922 0.930530 0.899158 H\n0.069470 0.189078 0.600842 H\n0.167282 0.594263 0.160021 O\n0.405737 0.832718 0.339979 O\n0.832718 0.405737 0.839979 O\n0.594263 0.167282 0.660021 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 1.8982049412549022,
"density_atomic": 0.06589460174388945,
"volume": 182.10899956023766,
"volume_molar": 9.139050241787745,
"formula_full": "K2 P2 H4 O4",
"formula_reduced": "KP(HO)2",
"formula_anonymous": "ABC2D2",
"energy": -65.93214855000001,
"energy_per_atom": -5.4943457125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.46814855,
"band_gap": 5.1321,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.691000Z",
"spacegroup": 15
},
{
"id": "mp-757927",
"created_at": "2022-09-04T14:41:31.729859Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n5.995644 0.000000 0.000000\n-1.524274 7.701030 0.000000\n-2.923256 -3.446885 9.501384\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.079523 0.844085 0.498628 Li\n0.920477 0.155915 0.501372 Li\n0.826390 0.832102 0.996334 Mn\n0.328731 0.831408 0.998774 Mn\n0.173610 0.167898 0.003666 Mn\n0.000000 0.500000 0.000000 Mn\n0.671269 0.168592 0.001226 Mn\n0.500000 0.500000 0.000000 Mn\n0.587464 0.838393 0.497161 Al\n0.412536 0.161607 0.502839 Al\n0.756875 0.501307 0.501171 Al\n0.243125 0.498693 0.498829 Al\n0.250058 0.860598 0.291233 H\n0.749942 0.139402 0.708767 H\n0.709808 0.843380 0.290304 H\n0.591426 0.487374 0.708020 H\n0.290192 0.156620 0.709696 H\n0.563805 0.194405 0.301413 H\n0.103756 0.492927 0.709348 H\n0.408574 0.512626 0.291980 H\n0.085071 0.194262 0.296711 H\n0.914929 0.805738 0.703289 H\n0.896244 0.507073 0.290652 H\n0.436195 0.805595 0.698587 H\n0.049321 0.898980 0.897211 O\n0.318638 0.907047 0.394566 O\n0.681362 0.092953 0.605434 O\n0.892016 0.231588 0.898718 O\n0.550177 0.902304 0.896247 O\n0.774025 0.882689 0.392750 O\n0.950679 0.101020 0.102789 O\n0.536348 0.437019 0.603348 O\n0.389517 0.232569 0.900760 O\n0.225975 0.117311 0.607250 O\n0.449823 0.097696 0.103753 O\n0.617164 0.245898 0.404233 O\n0.042176 0.460929 0.606366 O\n0.216337 0.560720 0.897810 O\n0.311178 0.426700 0.110292 O\n0.156677 0.242595 0.399660 O\n0.463652 0.562981 0.396652 O\n0.843323 0.757405 0.600340 O\n0.688822 0.573300 0.889708 O\n0.107984 0.768412 0.101282 O\n0.783663 0.439280 0.102190 O\n0.957824 0.539071 0.393634 O\n0.382836 0.754102 0.595767 O\n0.610483 0.767431 0.099240 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.207939343275687,
"density_atomic": 0.10941319837296347,
"volume": 438.70392890242965,
"volume_molar": 5.50403502461555,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -330.52499894,
"energy_per_atom": -6.885937477916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.02899894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.414000Z",
"spacegroup": 2
},
{
"id": "mp-556657",
"created_at": "2022-09-04T14:41:31.820442Z",
"structure_string": "Gd2 P2 H10 C2 O14\n1.0\n6.607903 0.000000 0.000000\n-0.046328 7.000342 0.000000\n-0.857564 -2.899964 7.230775\nGd P H C O\n2 2 10 2 14\ndirect\n0.127065 0.221600 0.933819 Gd\n0.872935 0.778400 0.066181 Gd\n0.673165 0.251024 0.018992 P\n0.326835 0.748976 0.981008 P\n0.483253 0.880911 0.591949 H\n0.719602 0.672519 0.647715 H\n0.524610 0.741738 0.393354 H\n0.516747 0.119089 0.408051 H\n0.280398 0.327481 0.352285 H\n0.835051 0.478530 0.677907 H\n0.475390 0.258262 0.606646 H\n0.627665 0.292346 0.199940 H\n0.164949 0.521470 0.322093 H\n0.372335 0.707654 0.800060 H\n0.940119 0.093169 0.497727 C\n0.059881 0.906831 0.502273 C\n0.154717 0.919530 0.654958 O\n0.587632 0.799658 0.521857 O\n0.803049 0.057666 0.962307 O\n0.412368 0.200342 0.478143 O\n0.181143 0.572193 0.975193 O\n0.214929 0.381932 0.260213 O\n0.818857 0.427807 0.024807 O\n0.053483 0.754473 0.349601 O\n0.471874 0.223450 0.894181 O\n0.528126 0.776550 0.105819 O\n0.196951 0.942334 0.037693 O\n0.785071 0.618068 0.739787 O\n0.946517 0.245527 0.650399 O\n0.845283 0.080470 0.345042 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Gd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Gd-H-O-P",
"density": 3.1502156509372736,
"density_atomic": 0.08969195489512781,
"volume": 334.47815955263167,
"volume_molar": 6.714248526572289,
"formula_full": "Gd2 P2 H10 C2 O14",
"formula_reduced": "GdPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy": -220.53615375,
"energy_per_atom": -7.351205125000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.91815375,
"band_gap": 3.0162,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0140008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.099000Z",
"spacegroup": 2
},
{
"id": "mp-760841",
"created_at": "2022-09-04T14:41:31.143774Z",
"structure_string": "Na2 Mn20 O40\n1.0\n-6.598391 6.598391 4.172860\n6.598391 -6.598391 4.172860\n6.598391 6.598391 -4.172860\nNa Mn O\n2 20 40\ndirect\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.730124 0.179735 0.651728 Mn\n0.528143 0.078618 0.853781 Mn\n0.921604 0.269876 0.449611 Mn\n0.625000 0.875000 0.750000 Mn\n0.924362 0.278143 0.949525 Mn\n0.325638 0.471857 0.550475 Mn\n0.528007 0.078396 0.348272 Mn\n0.224837 0.674362 0.146219 Mn\n0.125000 0.375000 0.250000 Mn\n0.921382 0.775163 0.449525 Mn\n0.721857 0.671382 0.646219 Mn\n0.519876 0.570265 0.848272 Mn\n0.328396 0.480124 0.050389 Mn\n0.025163 0.075638 0.353781 Mn\n0.820265 0.471993 0.550389 Mn\n0.429735 0.278007 0.949611 Mn\n0.125000 0.875000 0.750000 Mn\n0.721993 0.671604 0.151728 Mn\n0.328618 0.974837 0.050475 Mn\n0.125000 0.875000 0.250000 Mn\n0.773367 0.316801 0.369702 O\n0.947099 0.403665 0.630298 O\n0.683199 0.052901 0.456566 O\n0.162585 0.488386 0.442804 O\n0.511614 0.954418 0.674199 O\n0.767715 0.299688 0.845051 O\n0.077336 0.232285 0.531973 O\n0.855273 0.123898 0.758485 O\n0.681175 0.036652 0.932440 O\n0.454637 0.922664 0.154949 O\n0.251265 0.318825 0.355476 O\n0.568825 0.713348 0.567560 O\n0.172664 0.517715 0.968027 O\n0.394727 0.626102 0.741515 O\n0.998735 0.431175 0.144524 O\n0.482285 0.450312 0.654949 O\n0.738386 0.795582 0.825801 O\n0.087415 0.261614 0.057196 O\n0.346788 0.605273 0.231375 O\n0.145789 0.001265 0.432440 O\n0.963348 0.895789 0.644524 O\n0.302901 0.346335 0.869702 O\n0.700312 0.545363 0.468027 O\n0.566801 0.697099 0.043434 O\n0.903212 0.144727 0.268625 O\n0.876102 0.634586 0.731375 O\n0.045582 0.719781 0.557196 O\n0.476633 0.433199 0.130298 O\n0.653665 0.523367 0.956566 O\n0.969781 0.912585 0.174199 O\n0.373898 0.115414 0.768625 O\n0.596335 0.226633 0.543434 O\n0.204418 0.030219 0.942804 O\n0.795363 0.827336 0.345051 O\n0.884586 0.653212 0.258485 O\n0.549688 0.204637 0.031973 O\n0.286652 0.854211 0.855476 O\n0.104211 0.748735 0.067560 O\n0.365414 0.096788 0.241515 O\n0.280219 0.837415 0.325801 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.078011271748161,
"density_atomic": 0.0853142918050007,
"volume": 726.7246634562799,
"volume_molar": 7.058771317898945,
"formula_full": "Na2 Mn20 O40",
"formula_reduced": "NaMn10O20",
"formula_anonymous": "AB10C20",
"energy": -495.08601074,
"energy_per_atom": -7.985258237741935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.24601074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 62.002745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.339000Z",
"spacegroup": 88
},
{
"id": "mp-1194719",
"created_at": "2022-09-04T14:41:31.147323Z",
"structure_string": "Cs2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.648375 10.588129 0.000000\n-2.648375 10.588129 0.000000\n0.000000 6.647039 12.267800\nCs Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.248781 0.309024 0.150755 Na\n0.690976 0.751219 0.349245 Na\n0.751219 0.690976 0.849245 Na\n0.309024 0.248781 0.650755 Na\n0.666734 0.642973 0.156251 Fe\n0.357027 0.333266 0.343749 Fe\n0.333266 0.357027 0.843749 Fe\n0.642973 0.666734 0.656251 Fe\n0.937371 0.062629 0.250000 Fe\n0.062629 0.937371 0.750000 Fe\n0.179821 0.136984 0.006789 P\n0.863016 0.820179 0.493211 P\n0.820179 0.863016 0.993211 P\n0.136984 0.179821 0.506789 P\n0.869743 0.890668 0.175091 P\n0.109332 0.130257 0.324909 P\n0.130257 0.109332 0.824909 P\n0.890668 0.869743 0.675091 P\n0.461914 0.538086 0.250000 Cl\n0.538086 0.461914 0.750000 Cl\n0.951701 0.964683 0.152214 O\n0.035317 0.048299 0.347786 O\n0.048299 0.035317 0.847786 O\n0.964683 0.951701 0.652214 O\n0.078265 0.138311 0.948095 O\n0.861689 0.921735 0.551905 O\n0.921735 0.861689 0.051905 O\n0.138311 0.078265 0.448095 O\n0.889063 0.424356 0.285022 O\n0.575644 0.110937 0.214978 O\n0.110937 0.575644 0.714978 O\n0.424356 0.889063 0.785022 O\n0.985979 0.252768 0.112498 O\n0.747232 0.014021 0.387502 O\n0.014021 0.747232 0.887502 O\n0.252768 0.985979 0.612498 O\n0.464150 0.848788 0.026631 O\n0.151212 0.535850 0.473369 O\n0.535850 0.151212 0.973369 O\n0.848788 0.464150 0.526631 O\n0.042412 0.624965 0.245317 O\n0.375035 0.957588 0.254683 O\n0.957588 0.375035 0.754683 O\n0.624965 0.042412 0.745317 O\n0.847269 0.688099 0.073095 O\n0.311901 0.152731 0.426905 O\n0.152731 0.311901 0.926905 O\n0.688099 0.847269 0.573095 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"Na",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Fe-Na-O-P",
"density": 3.5226017507029,
"density_atomic": 0.07267325593757483,
"volume": 688.0110070057849,
"volume_molar": 8.286598257236367,
"formula_full": "Cs2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "CsNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.41587624,
"energy_per_atom": -7.3083175248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.41587624,
"band_gap": 3.3634,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.775000Z",
"spacegroup": 15
},
{
"id": "mp-1337141",
"created_at": "2022-09-04T14:41:31.149567Z",
"structure_string": "Li3 Mn2 P4 H1 O14\n1.0\n5.139085 0.000000 0.000000\n-2.459704 4.657837 0.000000\n-0.313526 -2.798889 12.284083\nLi Mn P H O\n3 2 4 1 14\ndirect\n0.767906 0.189942 0.008993 Li\n0.500000 0.000000 0.500000 Li\n0.232094 0.810058 0.991007 Li\n0.653993 0.074239 0.237955 Mn\n0.346007 0.925761 0.762045 Mn\n0.321993 0.407741 0.376688 P\n0.330289 0.437101 0.142528 P\n0.669711 0.562899 0.857472 P\n0.678007 0.592259 0.623312 P\n0.000000 0.500000 0.500000 H\n0.480852 0.225703 0.374044 O\n0.578254 0.350615 0.126256 O\n0.062429 0.251864 0.093479 O\n0.158091 0.341988 0.272186 O\n0.051425 0.307729 0.473822 O\n0.554465 0.233864 0.885112 O\n0.538037 0.734670 0.358708 O\n0.461963 0.265330 0.641292 O\n0.445535 0.766136 0.114888 O\n0.948575 0.692271 0.526178 O\n0.841909 0.658012 0.727814 O\n0.937571 0.748136 0.906521 O\n0.421746 0.649385 0.873744 O\n0.519148 0.774297 0.625956 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.7083807447735877,
"density_atomic": 0.08162034237158557,
"volume": 294.04434363601865,
"volume_molar": 7.37823511274131,
"formula_full": "Li3 Mn2 P4 H1 O14",
"formula_reduced": "Li3Mn2P4HO14",
"formula_anonymous": "AB2C3D4E14",
"energy": -159.9071795,
"energy_per_atom": -6.6627991458333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.9531795,
"band_gap": 1.4643000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.917000Z",
"spacegroup": 2
},
{
"id": "mp-1094504",
"created_at": "2022-09-04T14:41:31.160560Z",
"structure_string": "Mg2 Zn4\n1.0\n1.471500 5.709187 0.000000\n-1.471500 5.709187 0.000000\n0.000000 2.084483 6.233594\nMg Zn\n2 4\ndirect\n0.637400 0.637400 0.460915 Mg\n0.362600 0.362600 0.539085 Mg\n0.310515 0.310515 0.126279 Zn\n0.028265 0.028265 0.179381 Zn\n0.971735 0.971735 0.820619 Zn\n0.689485 0.689485 0.873721 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.9187216339552515,
"density_atomic": 0.05728596155793566,
"volume": 104.73770251603356,
"volume_molar": 10.51241979050934,
"formula_full": "Mg2 Zn4",
"formula_reduced": "MgZn2",
"formula_anonymous": "AB2",
"energy": -8.27870758,
"energy_per_atom": -1.3797845966666669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.27870758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.154000Z",
"spacegroup": 12
}
]
}