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{
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"results": [
{
"id": "mp-753404",
"created_at": "2022-09-04T14:47:01.460276Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n5.390009 0.000001 -0.000001\n0.000001 7.093214 -0.000004\n-0.000001 -0.000003 5.550617\nLi Mn O F\n4 4 4 8\ndirect\n0.039892 0.250000 0.051555 Li\n0.460110 0.750000 0.551556 Li\n0.539892 0.250000 0.448445 Li\n0.960110 0.750000 0.948445 Li\n0.000003 0.000002 0.500006 Mn\n0.999995 0.500010 0.499995 Mn\n0.499993 0.999987 0.000017 Mn\n0.499990 0.500000 0.999983 Mn\n0.068129 0.750000 0.601098 O\n0.431873 0.250000 0.101099 O\n0.568130 0.750000 0.898901 O\n0.931873 0.250000 0.398901 O\n0.174170 0.562254 0.146173 F\n0.174170 0.937747 0.146173 F\n0.325833 0.062253 0.646173 F\n0.325832 0.437746 0.646173 F\n0.674170 0.937746 0.353827 F\n0.674170 0.562253 0.353826 F\n0.825832 0.062253 0.853826 F\n0.825832 0.437747 0.853827 F\n",
"nsites": 20,
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"elements": [
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"density": 3.6268196811627122,
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"volume": 212.2138939536254,
"volume_molar": 6.389909703082226,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy": -131.40330172,
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"energy_uncorrected": -118.28730172,
"band_gap": 1.1110000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.134000Z",
"spacegroup": 62
},
{
"id": "mp-753405",
"created_at": "2022-09-04T14:40:24.110608Z",
"structure_string": "Li4 Cu4 F12\n1.0\n9.812220 0.000000 0.000000\n0.000000 3.279096 0.000000\n0.000000 2.173502 7.432344\nLi Cu F\n4 4 12\ndirect\n0.816505 0.958290 0.518471 Li\n0.316505 0.041710 0.981529 Li\n0.683495 0.958290 0.018471 Li\n0.183495 0.041710 0.481529 Li\n0.488258 0.703887 0.687808 Cu\n0.988258 0.296113 0.812192 Cu\n0.011742 0.703887 0.187808 Cu\n0.511742 0.296113 0.312192 Cu\n0.074269 0.817689 0.689030 F\n0.654825 0.380437 0.142195 F\n0.117101 0.163775 0.016073 F\n0.617101 0.836225 0.483927 F\n0.574269 0.182311 0.810970 F\n0.845175 0.380437 0.642195 F\n0.154825 0.619563 0.357805 F\n0.425731 0.817689 0.189030 F\n0.382899 0.163775 0.516073 F\n0.882899 0.836225 0.983927 F\n0.345175 0.619563 0.857805 F\n0.925731 0.182311 0.310970 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cu",
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],
"chemical_system": "Cu-F-Li",
"density": 3.5408820504753113,
"density_atomic": 0.08363398389781582,
"volume": 239.1372390490933,
"volume_molar": 7.200590572557042,
"formula_full": "Li4 Cu4 F12",
"formula_reduced": "LiCuF3",
"formula_anonymous": "ABC3",
"energy": -93.67002347,
"energy_per_atom": -4.6835011735,
"energy_above_hull": null,
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"energy_uncorrected": -88.12602347,
"band_gap": 0.0,
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"total_magnetization": 3.9994691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.787000Z",
"spacegroup": 14
},
{
"id": "mp-753406",
"created_at": "2022-09-04T14:42:27.856402Z",
"structure_string": "Li4 Ni8 O4 F12\n1.0\n-0.000399 4.231101 4.231106\n8.657510 -4.426491 4.425636\n4.231218 -0.000455 -4.231063\nLi Ni O F\n4 8 4 12\ndirect\n0.489212 0.532346 0.978424 Li\n0.989211 0.032343 0.978425 Li\n0.635784 0.092657 0.271574 Li\n0.135785 0.592657 0.271574 Li\n0.312527 0.062442 0.625043 Ni\n0.812488 0.562562 0.624970 Ni\n0.062488 0.312504 0.124995 Ni\n0.562505 0.312496 0.625013 Ni\n0.062499 0.312486 0.624985 Ni\n0.562512 0.812501 0.125005 Ni\n0.062498 0.812497 0.625006 Ni\n0.562515 0.812499 0.624998 Ni\n0.426094 0.721662 0.852219 O\n0.926127 0.221567 0.852312 O\n0.698901 0.903340 0.397777 O\n0.198872 0.403435 0.397691 O\n0.933331 0.679387 0.387210 F\n0.433270 0.179221 0.387409 F\n0.191675 0.945601 0.383328 F\n0.691759 0.445771 0.383455 F\n0.954129 0.179232 0.387446 F\n0.453863 0.679405 0.387194 F\n0.191667 0.945613 0.862790 F\n0.691725 0.445781 0.862587 F\n0.671133 0.945596 0.862805 F\n0.170870 0.445769 0.862552 F\n0.433238 0.179231 0.866544 F\n0.933322 0.679399 0.866671 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.18148695494858,
"density_atomic": 0.08933122275359859,
"volume": 313.4402411263542,
"volume_molar": 6.741361613968734,
"formula_full": "Li4 Ni8 O4 F12",
"formula_reduced": "LiNi2OF3",
"formula_anonymous": "ABC2D3",
"energy": -157.0197643,
"energy_per_atom": -5.607848724999999,
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"band_gap": 2.6895,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.645000Z",
"spacegroup": 166
},
{
"id": "mp-753407",
"created_at": "2022-09-04T14:39:38.314748Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000065 4.959359 -0.000178\n-4.800767 -2.479614 -0.056790\n-0.922608 -0.000425 12.705250\nLi Fe P O\n4 4 4 16\ndirect\n0.323985 0.644607 0.373975 Li\n0.323899 0.644062 0.874138 Li\n0.679379 0.355387 0.126025 Li\n0.679837 0.355939 0.625861 Li\n0.983231 0.998286 0.000254 Fe\n0.984884 0.001656 0.499748 Fe\n0.961461 0.000070 0.749989 Fe\n0.960401 0.999968 0.250017 Fe\n0.318543 0.625225 0.121885 P\n0.319618 0.625304 0.621979 P\n0.693313 0.374776 0.378113 P\n0.694313 0.374695 0.878019 P\n0.903103 0.704844 0.370291 O\n0.904417 0.705094 0.870929 O\n0.198267 0.295158 0.129722 O\n0.199336 0.294909 0.629080 O\n0.503782 0.735192 0.220936 O\n0.505369 0.734886 0.721018 O\n0.768585 0.264827 0.279064 O\n0.770471 0.265132 0.778979 O\n0.515046 0.728232 0.020262 O\n0.518030 0.729719 0.520601 O\n0.786828 0.271746 0.479738 O\n0.788337 0.270257 0.979397 O\n0.063475 0.718630 0.116790 O\n0.064114 0.717343 0.617264 O\n0.344855 0.281385 0.383200 O\n0.346783 0.282671 0.882725 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4610104592052378,
"density_atomic": 0.0924830659570631,
"volume": 302.75812885571395,
"volume_molar": 6.511614529297597,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.15143914,
"energy_per_atom": -7.469694255,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -189.13543914,
"band_gap": 3.2069,
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"updated_at": "2021-11-28T01:34:25.866000Z",
"spacegroup": 5
},
{
"id": "mp-753408",
"created_at": "2022-09-04T14:46:11.955546Z",
"structure_string": "K2 Li2 Co2 O4\n1.0\n1.694407 5.453708 0.000000\n-1.694407 5.453708 0.000000\n0.000000 4.256945 7.202510\nK Li Co O\n2 2 2 4\ndirect\n0.164509 0.164509 0.872469 K\n0.835491 0.835491 0.127531 K\n0.339675 0.339675 0.444854 Li\n0.660325 0.660325 0.555146 Li\n0.038906 0.038906 0.321312 Co\n0.961094 0.961094 0.678688 Co\n0.538060 0.538060 0.196520 O\n0.835494 0.835494 0.564174 O\n0.164506 0.164506 0.435826 O\n0.461940 0.461940 0.803480 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Co",
"O"
],
"chemical_system": "Co-K-Li-O",
"density": 3.4173162441927296,
"density_atomic": 0.07512362152622931,
"volume": 133.1139233817224,
"volume_molar": 8.016307837205876,
"formula_full": "K2 Li2 Co2 O4",
"formula_reduced": "KLiCoO2",
"formula_anonymous": "ABCD2",
"energy": -55.98306293,
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"energy_above_hull": null,
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"energy_uncorrected": -49.95906293,
"band_gap": 1.262,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.835000Z",
"spacegroup": 12
},
{
"id": "mp-753409",
"created_at": "2022-09-04T14:48:12.269040Z",
"structure_string": "Li2 Fe1 Co1 O4\n1.0\n2.955797 0.000000 0.000000\n0.000000 5.107908 0.000000\n0.000000 1.747098 4.881827\nLi Fe Co O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Co\n0.000000 0.238562 0.272776 O\n0.500000 0.742716 0.268387 O\n0.500000 0.257284 0.731613 O\n0.000000 0.761438 0.727224 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.34045869171903,
"density_atomic": 0.10854002855593972,
"volume": 73.70552695107256,
"volume_molar": 5.548313226116657,
"formula_full": "Li2 Fe1 Co1 O4",
"formula_reduced": "Li2FeCoO4",
"formula_anonymous": "ABC2D4",
"energy": -53.379660740000006,
"energy_per_atom": -6.672457592500001,
"energy_above_hull": null,
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"energy_uncorrected": -46.73766074,
"band_gap": 0.282,
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"updated_at": "2021-11-28T01:38:34.877000Z",
"spacegroup": 10
},
{
"id": "mp-753410",
"created_at": "2022-09-04T14:45:17.670299Z",
"structure_string": "Li2 Fe6 O2 F10\n1.0\n3.531305 4.778948 0.000000\n-3.531305 4.778948 0.000000\n0.000000 2.956285 7.005921\nLi Fe O F\n2 6 2 10\ndirect\n0.115571 0.636395 0.876524 Li\n0.636395 0.115571 0.876524 Li\n0.326336 0.326336 0.176684 Fe\n0.000720 0.000720 0.512833 Fe\n0.663342 0.663342 0.335823 Fe\n0.648135 0.648135 0.827382 Fe\n0.288302 0.288302 0.662432 Fe\n0.042881 0.042881 0.013313 Fe\n0.064611 0.064611 0.731834 O\n0.268995 0.268995 0.953705 O\n0.704637 0.299980 0.010992 F\n0.299980 0.704637 0.010992 F\n0.762021 0.762021 0.021073 F\n0.427723 0.427723 0.368424 F\n0.376571 0.952657 0.336951 F\n0.952657 0.376571 0.336951 F\n0.902829 0.902829 0.308271 F\n0.012870 0.621751 0.670654 F\n0.621751 0.012870 0.670654 F\n0.548542 0.548542 0.638125 F\n",
"nsites": 20,
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"elements": [
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"O",
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],
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"density": 4.009339855805069,
"density_atomic": 0.08457991217701766,
"volume": 236.46276621973686,
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"formula_full": "Li2 Fe6 O2 F10",
"formula_reduced": "LiFe3OF5",
"formula_anonymous": "ABC3D5",
"energy": -131.32481876,
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"updated_at": "2021-11-28T01:36:54.497000Z",
"spacegroup": 8
},
{
"id": "mp-753411",
"created_at": "2022-09-04T14:46:22.650553Z",
"structure_string": "Li1 Mn5 O7 F1\n1.0\n5.222105 -3.080720 0.000000\n5.222105 3.080720 0.000000\n3.404670 0.000000 5.016916\nLi Mn O F\n1 5 7 1\ndirect\n0.762960 0.762960 0.762960 Li\n0.376514 0.376514 0.376514 Mn\n0.987029 0.987029 0.987029 Mn\n0.367342 0.877109 0.367342 Mn\n0.367342 0.367342 0.877109 Mn\n0.877109 0.367342 0.367342 Mn\n0.176379 0.618211 0.618211 O\n0.618211 0.618211 0.176379 O\n0.133745 0.133745 0.575075 O\n0.122039 0.122039 0.122039 O\n0.575075 0.133745 0.133745 O\n0.133745 0.575075 0.133745 O\n0.618211 0.176379 0.618211 O\n0.634301 0.634301 0.634301 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.244635797432759,
"density_atomic": 0.08672880901786348,
"volume": 161.4227170710534,
"volume_molar": 6.943645171882418,
"formula_full": "Li1 Mn5 O7 F1",
"formula_reduced": "LiMn5O7F",
"formula_anonymous": "ABC5D7",
"energy": -114.24954707,
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"updated_at": "2021-11-28T01:37:32.323000Z",
"spacegroup": 160
},
{
"id": "mp-753412",
"created_at": "2022-09-04T14:45:11.986560Z",
"structure_string": "Li16 Ti4 Cr4 O24\n1.0\n5.070015 0.009654 -0.000187\n0.004194 8.767629 0.003126\n-0.831616 1.440290 9.669090\nLi Ti Cr O\n16 4 4 24\ndirect\n0.248539 0.251934 0.000253 Li\n0.747863 0.751131 0.000365 Li\n0.498342 0.001575 0.500462 Li\n0.998803 0.501649 0.500123 Li\n0.374439 0.123339 0.749768 Li\n0.875103 0.623249 0.750392 Li\n0.128157 0.374026 0.250038 Li\n0.628079 0.873904 0.250063 Li\n0.486546 0.335208 0.499000 Li\n0.987756 0.835196 0.499111 Li\n0.752674 0.423918 0.998549 Li\n0.253617 0.923846 0.998999 Li\n0.747367 0.074029 0.001411 Li\n0.247718 0.573911 0.001245 Li\n0.016521 0.163354 0.501271 Li\n0.515602 0.663318 0.500963 Li\n0.623050 0.209848 0.249601 Ti\n0.123464 0.709984 0.249470 Ti\n0.869736 0.293184 0.748797 Ti\n0.375958 0.793358 0.750496 Ti\n0.627630 0.540540 0.250608 Cr\n0.372363 0.456840 0.749640 Cr\n0.127162 0.040870 0.250290 Cr\n0.876838 0.956740 0.750687 Cr\n0.325665 0.179404 0.366542 O\n0.825796 0.679292 0.366600 O\n0.419106 0.071197 0.135683 O\n0.919043 0.570962 0.135884 O\n0.068319 0.426680 0.865824 O\n0.567763 0.927284 0.866888 O\n0.183232 0.325570 0.635592 O\n0.684402 0.826223 0.635740 O\n0.564756 0.288342 0.862310 O\n0.063896 0.787647 0.862097 O\n0.714784 0.141096 0.637884 O\n0.216378 0.640746 0.638251 O\n0.786174 0.361692 0.362361 O\n0.286175 0.861848 0.362102 O\n0.931126 0.212899 0.138191 O\n0.431136 0.712680 0.138318 O\n0.461033 0.392169 0.135658 O\n0.961025 0.892289 0.135487 O\n0.680523 0.465922 0.635194 O\n0.181632 0.965509 0.635632 O\n0.827308 0.034246 0.361461 O\n0.327301 0.534101 0.361518 O\n0.034689 0.103299 0.861334 O\n0.535412 0.603953 0.861849 O\n",
"nsites": 48,
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"elements": [
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"O"
],
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"density": 3.45600516998629,
"density_atomic": 0.11168351953066226,
"volume": 429.78588248037613,
"volume_molar": 5.392148085328422,
"formula_full": "Li16 Ti4 Cr4 O24",
"formula_reduced": "Li4TiCrO6",
"formula_anonymous": "ABC4D6",
"energy": -344.34852816,
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"updated_at": "2021-11-28T01:36:54.402000Z",
"spacegroup": 15
},
{
"id": "mp-753413",
"created_at": "2022-09-04T14:41:33.135237Z",
"structure_string": "Ba4 B4 O10\n1.0\n4.225291 0.000000 0.000000\n-0.013828 6.764935 0.000000\n-0.155455 -3.113730 10.624107\nBa B O\n4 4 10\ndirect\n0.243772 0.776289 0.605770 Ba\n0.213161 0.322691 0.082140 Ba\n0.786839 0.677309 0.917860 Ba\n0.756228 0.223711 0.394230 Ba\n0.337201 0.352135 0.674833 B\n0.337882 0.864313 0.196312 B\n0.662118 0.135687 0.803688 B\n0.662799 0.647865 0.325167 B\n0.255926 0.328349 0.551076 O\n0.234044 0.063798 0.222404 O\n0.287266 0.532152 0.767346 O\n0.298765 0.718800 0.082867 O\n0.492614 0.178856 0.699835 O\n0.507386 0.821144 0.300165 O\n0.701235 0.281200 0.917133 O\n0.712734 0.467848 0.232654 O\n0.765956 0.936202 0.777596 O\n0.744074 0.671651 0.448924 O\n",
"nsites": 18,
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"elements": [
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"volume_molar": 10.159938661575085,
"formula_full": "Ba4 B4 O10",
"formula_reduced": "Ba2B2O5",
"formula_anonymous": "A2B2C5",
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"updated_at": "2021-11-28T01:35:25.953000Z",
"spacegroup": 2
},
{
"id": "mp-753414",
"created_at": "2022-09-04T14:48:26.493289Z",
"structure_string": "Lu4 Pt4 O14\n1.0\n0.000000 5.078914 5.078914\n5.078914 0.000000 5.078914\n5.078914 5.078914 0.000000\nLu Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.125000 0.625000 0.125000 Pt\n0.029942 0.470058 0.470058 O\n0.779942 0.779942 0.220058 O\n0.779942 0.220058 0.220058 O\n0.470058 0.029942 0.470058 O\n0.750000 0.750000 0.750000 O\n0.029942 0.470058 0.029942 O\n0.029942 0.029942 0.470058 O\n0.220058 0.779942 0.220058 O\n0.220058 0.220058 0.779942 O\n0.779942 0.220058 0.779942 O\n0.500000 0.500000 0.500000 O\n0.470058 0.029942 0.029942 O\n0.470058 0.470058 0.029942 O\n0.220058 0.779942 0.779942 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Pt",
"O"
],
"chemical_system": "Lu-O-Pt",
"density": 10.800054926622703,
"density_atomic": 0.08396148435891113,
"volume": 262.02490544302844,
"volume_molar": 7.17250392365276,
"formula_full": "Lu4 Pt4 O14",
"formula_reduced": "Lu2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -166.57791383,
"energy_per_atom": -7.571723355909091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -156.95991383,
"band_gap": 1.6988999999999996,
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"total_magnetization": 1.87e-05,
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"updated_at": "2021-11-28T01:39:22.509000Z",
"spacegroup": 227
},
{
"id": "mp-753415",
"created_at": "2022-09-04T14:43:53.908425Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n10.230433 0.000000 0.000000\n0.000000 5.173915 0.000000\n0.000000 0.047118 6.933707\nLi Fe P O\n2 4 4 16\ndirect\n0.371085 0.950215 0.750689 Li\n0.871085 0.049785 0.249311 Li\n0.167054 0.452288 0.767514 Fe\n0.667054 0.547712 0.232486 Fe\n0.322600 0.945500 0.243556 Fe\n0.822600 0.054500 0.756444 Fe\n0.407013 0.444793 0.018374 P\n0.907013 0.555207 0.981626 P\n0.091212 0.955132 0.516741 P\n0.591212 0.044868 0.483259 P\n0.620348 0.335671 0.440258 O\n0.842826 0.427047 0.167564 O\n0.849895 0.436466 0.798885 O\n0.057802 0.507235 0.985265 O\n0.557802 0.492765 0.014735 O\n0.349895 0.563534 0.201115 O\n0.342826 0.572953 0.832436 O\n0.120348 0.664329 0.559742 O\n0.876555 0.848270 0.996653 O\n0.640963 0.970558 0.683456 O\n0.668582 0.897297 0.318949 O\n0.443436 0.990657 0.476426 O\n0.943436 0.009343 0.523574 O\n0.168582 0.102703 0.681051 O\n0.140963 0.029442 0.316544 O\n0.376555 0.151730 0.003347 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.792281791240997,
"density_atomic": 0.07084261067064833,
"volume": 367.01075459903086,
"volume_molar": 8.500732402419928,
"formula_full": "Li2 Fe4 P4 O16",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -200.16479402,
"energy_per_atom": -7.698645923846153,
"energy_above_hull": null,
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"energy_uncorrected": -180.14879402,
"band_gap": 1.0886000000000002,
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"total_magnetization": 18.0001561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.724000Z",
"spacegroup": 4
}
]
}