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{
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"results": [
{
"id": "mp-1273655",
"created_at": "2022-09-04T14:41:09.735223Z",
"structure_string": "Mn4 O4 F4\n1.0\n-3.652026 -2.051578 -3.601916\n-0.161953 4.818456 -3.225750\n5.327997 -0.275082 -1.448066\nMn O F\n4 4 4\ndirect\n0.509789 0.874111 0.741297 Mn\n0.490210 0.125888 0.258700 Mn\n0.009738 0.374105 0.241285 Mn\n0.990261 0.625895 0.758715 Mn\n0.787712 0.625059 0.962032 O\n0.287735 0.125085 0.462078 O\n0.212289 0.374942 0.037969 O\n0.712265 0.874915 0.537921 O\n0.698714 0.126536 0.049549 F\n0.198716 0.626595 0.549531 F\n0.301285 0.873465 0.950451 F\n0.801285 0.373404 0.450473 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 3.8103743220689767,
"density_atomic": 0.07654326161251064,
"volume": 156.7740875839377,
"volume_molar": 7.867630191258676,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -92.37573443,
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"updated_at": "2021-11-28T01:35:11.168000Z",
"spacegroup": 74
},
{
"id": "mp-1216665",
"created_at": "2022-09-04T14:40:26.661086Z",
"structure_string": "Tm6 Ga4 Ge6\n1.0\n-3.888453 3.888453 5.444596\n3.888453 -3.888453 5.444596\n3.888453 3.888453 -5.444596\nTm Ga Ge\n6 4 6\ndirect\n0.662812 0.162812 0.821339 Tm\n0.341473 0.841473 0.178661 Tm\n0.841473 0.662812 0.500000 Tm\n0.162812 0.341473 0.500000 Tm\n0.745300 0.745300 0.000000 Tm\n0.245300 0.245300 0.000000 Tm\n0.956199 0.456199 0.779316 Ga\n0.676883 0.176883 0.220684 Ga\n0.176883 0.956199 0.500000 Ga\n0.456199 0.676883 0.500000 Ga\n0.494289 0.494289 0.000000 Ge\n0.994289 0.994289 0.000000 Ge\n0.040471 0.540471 0.207898 Ge\n0.332574 0.832574 0.792102 Ge\n0.832574 0.040471 0.500000 Ge\n0.540471 0.332574 0.500000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Tm",
"density": 8.715618882593173,
"density_atomic": 0.048589297891665675,
"volume": 329.29061942145114,
"volume_molar": 12.393965381897303,
"formula_full": "Tm6 Ga4 Ge6",
"formula_reduced": "Tm3Ga2Ge3",
"formula_anonymous": "A2B3C3",
"energy": -77.64311165,
"energy_per_atom": -4.852694478125,
"energy_above_hull": null,
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"energy_uncorrected": -77.64311165,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.043000Z",
"spacegroup": 108
},
{
"id": "mp-1033880",
"created_at": "2022-09-04T14:40:26.661700Z",
"structure_string": "Mg14 Nb1 Cd1 O16\n1.0\n8.686296 0.000000 0.000000\n0.000000 8.686296 0.000000\n0.000000 0.000000 4.349162\nMg Nb Cd O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.255739 0.500000 Mg\n0.000000 0.744261 0.500000 Mg\n0.500000 0.245635 0.500000 Mg\n0.500000 0.754365 0.500000 Mg\n0.255739 -0.000000 0.500000 Mg\n0.245635 0.500000 0.500000 Mg\n0.744261 -0.000000 0.500000 Mg\n0.754365 0.500000 0.500000 Mg\n0.250549 0.250549 -0.000000 Mg\n0.250549 0.749451 0.000000 Mg\n0.749451 0.250549 -0.000000 Mg\n0.749451 0.749451 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 -0.000000 Cd\n0.258194 -0.000000 -0.000000 O\n0.234603 0.500000 -0.000000 O\n0.741806 -0.000000 0.000000 O\n0.765397 0.500000 0.000000 O\n0.249575 0.249575 0.500000 O\n0.249575 0.750425 0.500000 O\n0.750425 0.249575 0.500000 O\n0.750425 0.750425 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258194 -0.000000 O\n0.000000 0.741806 -0.000000 O\n0.500000 0.234603 -0.000000 O\n0.500000 0.765397 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Nb",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-Nb-O",
"density": 4.056205348648625,
"density_atomic": 0.09751583510997366,
"volume": 328.1518326117183,
"volume_molar": 6.1755516457491435,
"formula_full": "Mg14 Nb1 Cd1 O16",
"formula_reduced": "Mg14NbCdO16",
"formula_anonymous": "ABC14D16",
"energy": -201.34903423,
"energy_per_atom": -6.2921573196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -190.35703423,
"band_gap": 1.0204000000000004,
"is_gap_direct": true,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:07.768000Z",
"spacegroup": 123
},
{
"id": "mp-850976",
"created_at": "2022-09-04T14:40:26.663604Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.560443 0.000000 0.000000\n-0.048732 5.678268 0.000000\n-0.039851 -0.011980 15.367891\nMn O F\n12 14 10\ndirect\n0.976425 0.838842 0.409561 Mn\n0.990081 0.153276 0.243647 Mn\n0.971842 0.841697 0.078770 Mn\n0.994478 0.847845 0.739988 Mn\n0.983922 0.152411 0.572577 Mn\n0.991444 0.153202 0.910331 Mn\n0.498730 0.649815 0.586866 Mn\n0.486224 0.652430 0.925621 Mn\n0.498729 0.650788 0.254172 Mn\n0.495751 0.363302 0.094496 Mn\n0.494965 0.367016 0.425976 Mn\n0.490678 0.349812 0.757816 Mn\n0.780829 0.886213 0.300971 O\n0.777560 0.887493 0.632650 O\n0.777494 0.883809 0.969639 O\n0.763289 0.114065 0.136812 O\n0.760683 0.114197 0.467132 O\n0.779642 0.115465 0.801181 O\n0.719508 0.602861 0.147291 O\n0.720425 0.602671 0.479369 O\n0.267411 0.611379 0.032131 O\n0.275202 0.380030 0.197559 O\n0.272307 0.613804 0.361588 O\n0.272246 0.382637 0.527985 O\n0.278178 0.383914 0.866183 O\n0.281638 0.617318 0.696465 O\n0.740889 0.381968 0.320020 F\n0.744915 0.383038 0.652830 F\n0.744873 0.618887 0.821091 F\n0.738286 0.380488 0.987671 F\n0.226781 0.878882 0.182903 F\n0.225982 0.876300 0.513666 F\n0.246042 0.130442 0.356014 F\n0.244824 0.127290 0.023927 F\n0.243670 0.885332 0.847618 F\n0.244052 0.121077 0.677481 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.478221705732552,
"density_atomic": 0.09046181790441371,
"volume": 397.95795434974923,
"volume_molar": 6.65710782682179,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.94241676,
"energy_per_atom": -7.720622687777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -243.68841676,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 46.002148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.204000Z",
"spacegroup": 1
},
{
"id": "mp-1016330",
"created_at": "2022-09-04T14:40:26.665487Z",
"structure_string": "Sr1 Mg6 W1\n1.0\n6.489602 0.000000 0.000000\n0.000000 6.489602 0.000000\n0.000000 0.000000 4.416497\nSr Mg W\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.217396 0.782604 0.000000 Mg\n0.782604 0.217396 0.000000 Mg\n0.217396 0.217396 0.000000 Mg\n0.782604 0.782604 0.000000 Mg\n0.000000 0.000000 0.500000 W\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"W"
],
"chemical_system": "Mg-Sr-W",
"density": 3.725400850561961,
"density_atomic": 0.04301064164923363,
"volume": 186.00048018912887,
"volume_molar": 14.001513414081568,
"formula_full": "Sr1 Mg6 W1",
"formula_reduced": "SrMg6W",
"formula_anonymous": "ABC6",
"energy": -21.79437053,
"energy_per_atom": -2.72429631625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -21.79437053,
"band_gap": 0.0,
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"total_magnetization": 0.0037836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.250000Z",
"spacegroup": 123
},
{
"id": "mp-1212142",
"created_at": "2022-09-04T14:40:26.669815Z",
"structure_string": "K4 Cu8 H8 C8 Br4 N8 O4\n1.0\n-7.817089 0.000000 0.000000\n0.000000 0.000000 -9.341957\n0.000000 -10.675804 0.000000\nK Cu H C Br N O\n4 8 8 8 4 8 4\ndirect\n0.560974 0.420307 0.750000 K\n0.439026 0.579693 0.250000 K\n0.939026 0.920307 0.250000 K\n0.060974 0.079693 0.750000 K\n0.745663 0.775855 0.935388 Cu\n0.254337 0.224145 0.064612 Cu\n0.754337 0.275855 0.064612 Cu\n0.254337 0.224145 0.435388 Cu\n0.245663 0.724145 0.935388 Cu\n0.745663 0.775855 0.564612 Cu\n0.245663 0.724145 0.564612 Cu\n0.754337 0.275855 0.435388 Cu\n0.963434 0.417942 0.821503 H\n0.036566 0.582058 0.178497 H\n0.536566 0.917942 0.178497 H\n0.036566 0.582058 0.321503 H\n0.463434 0.082058 0.821503 H\n0.963434 0.417942 0.678497 H\n0.463434 0.082058 0.678497 H\n0.536566 0.917942 0.321503 H\n0.741713 0.593017 0.499690 C\n0.258287 0.406983 0.500310 C\n0.758287 0.093017 0.500310 C\n0.258287 0.406983 0.999690 C\n0.241713 0.906983 0.499690 C\n0.741713 0.593017 0.000310 C\n0.241713 0.906983 0.000310 C\n0.758287 0.093017 0.999690 C\n0.999759 0.733636 0.750000 Br\n0.000241 0.266364 0.250000 Br\n0.500241 0.233636 0.250000 Br\n0.499759 0.766364 0.750000 Br\n0.759018 0.972925 0.965545 N\n0.240982 0.027075 0.034455 N\n0.740982 0.472925 0.034455 N\n0.240982 0.027075 0.465545 N\n0.259018 0.527075 0.965545 N\n0.759018 0.972925 0.534455 N\n0.259018 0.527075 0.534455 N\n0.740982 0.472925 0.465545 N\n0.929905 0.359125 0.750000 O\n0.070095 0.640875 0.250000 O\n0.570095 0.859125 0.250000 O\n0.429905 0.140875 0.750000 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
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"Cu",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cu-H-K-N-O",
"density": 2.6934631754474756,
"density_atomic": 0.056437681473348905,
"volume": 779.6209704464517,
"volume_molar": 10.670425507900756,
"formula_full": "K4 Cu8 H8 C8 Br4 N8 O4",
"formula_reduced": "KCu2H2C2BrN2O",
"formula_anonymous": "ABCD2E2F2G2",
"energy": -256.52018654,
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"updated_at": "2021-11-28T01:34:56.123000Z",
"spacegroup": 62
},
{
"id": "mp-1173545",
"created_at": "2022-09-04T14:40:26.682453Z",
"structure_string": "Rb4 Mn2 V4 Cl4 O12\n1.0\n7.761102 0.000000 7.761102\n1.458237 5.220422 -1.458237\n-2.764359 0.746860 10.525461\nRb Mn V Cl O\n4 2 4 4 12\ndirect\n0.200247 0.370013 0.742577 Rb\n0.445601 0.629632 0.252291 Rb\n0.697892 0.370368 0.747709 Rb\n0.942824 0.629987 0.257423 Rb\n0.308817 0.000000 0.000000 Mn\n0.810345 0.000000 0.000000 Mn\n0.131787 0.221714 0.401700 V\n0.032101 0.817980 0.600486 V\n0.632587 0.182020 0.399514 V\n0.533487 0.778286 0.598300 V\n0.040014 0.000000 0.000000 Cl\n0.300997 0.500000 0.000000 Cl\n0.539091 0.000000 0.000000 Cl\n0.800709 0.500000 0.000000 Cl\n0.036705 0.534083 0.471854 O\n0.008897 0.062697 0.530043 O\n0.173908 0.092588 0.223877 O\n0.277215 0.227709 0.411074 O\n0.186524 0.811688 0.591940 O\n0.508559 0.465917 0.528146 O\n0.538940 0.937303 0.469957 O\n0.397785 0.907412 0.776123 O\n0.673176 0.138376 0.222464 O\n0.778464 0.188312 0.408060 O\n0.688290 0.772291 0.588926 O\n0.895641 0.861624 0.777536 O\n",
"nsites": 26,
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"elements": [
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"Mn",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Rb-V",
"density": 2.9580911780488472,
"density_atomic": 0.046816598490915476,
"volume": 555.358587297733,
"volume_molar": 12.863259942237294,
"formula_full": "Rb4 Mn2 V4 Cl4 O12",
"formula_reduced": "Rb2MnV2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -184.62870759,
"energy_per_atom": -7.1011041380769235,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -163.79270759,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.883000Z",
"spacegroup": 45
},
{
"id": "mp-758649",
"created_at": "2022-09-04T14:40:26.690003Z",
"structure_string": "Li4 Fe1 P6 O18\n1.0\n7.323672 0.000000 0.000000\n-2.999288 6.933318 0.000000\n-1.264845 -2.936301 6.916723\nLi Fe P O\n4 1 6 18\ndirect\n0.240214 0.081545 0.877089 Li\n0.622619 0.436359 0.844847 Li\n0.474889 0.004419 0.548339 Li\n0.369645 0.554509 0.140450 Li\n0.785914 0.933949 0.146629 Fe\n0.986169 0.312545 0.778750 P\n0.329783 0.678364 0.782071 P\n0.208151 0.266912 0.499620 P\n0.776323 0.724551 0.489783 P\n0.675711 0.324395 0.206498 P\n0.026944 0.694991 0.237935 P\n0.119579 0.285384 0.930524 O\n0.492744 0.676285 0.933687 O\n0.102731 0.559018 0.806643 O\n0.759269 0.249701 0.752250 O\n0.368015 0.225122 0.607675 O\n0.002647 0.201696 0.570312 O\n0.355771 0.879355 0.768260 O\n0.821385 0.813069 0.701175 O\n0.300848 0.519805 0.570143 O\n0.690127 0.469661 0.416302 O\n0.120105 0.167736 0.283330 O\n0.655567 0.121763 0.214467 O\n0.999913 0.795628 0.443373 O\n0.638191 0.765429 0.351491 O\n0.254465 0.762687 0.268865 O\n0.908573 0.447885 0.195468 O\n0.515814 0.322845 0.053082 O\n0.897892 0.724390 0.080940 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.6355874994983015,
"density_atomic": 0.08257101231017336,
"volume": 351.2128432077729,
"volume_molar": 7.293286822472477,
"formula_full": "Li4 Fe1 P6 O18",
"formula_reduced": "Li4Fe(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -212.43471035,
"energy_per_atom": -7.325334839655172,
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"updated_at": "2021-11-28T01:34:50.482000Z",
"spacegroup": 1
},
{
"id": "mp-1234721",
"created_at": "2022-09-04T14:40:26.701529Z",
"structure_string": "Mg1 V2 Zn2 Si2 O10\n1.0\n3.844127 -0.019858 4.161867\n-3.359679 6.499275 -0.043037\n0.259318 0.047990 8.156769\nMg V Zn Si O\n1 2 2 2 10\ndirect\n0.080597 0.800099 0.994028 Mg\n0.439761 0.493034 0.549616 V\n0.552368 0.018884 0.464503 V\n0.384379 0.227479 0.261180 Zn\n0.733262 0.733723 0.706702 Zn\n0.564064 0.252907 0.814442 Si\n0.427183 0.755278 0.176354 Si\n0.773670 0.145913 0.583759 O\n0.523612 0.441526 0.748786 O\n0.326772 0.917020 0.339895 O\n0.472880 0.597413 0.283831 O\n0.107141 0.665103 0.189570 O\n0.888986 0.872007 0.852870 O\n0.807261 0.333605 0.865027 O\n0.105245 0.060865 0.095847 O\n0.449782 0.751058 0.644484 O\n0.517342 0.263132 0.423363 O\n",
"nsites": 17,
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"elements": [
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"V",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-V-Zn",
"density": 4.017632304332614,
"density_atomic": 0.08692643960398692,
"volume": 195.5676555654108,
"volume_molar": 6.927858528930008,
"formula_full": "Mg1 V2 Zn2 Si2 O10",
"formula_reduced": "MgV2Zn2(SiO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -126.80169844,
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"energy_above_hull": null,
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"spacegroup": 1
},
{
"id": "mp-1074465",
"created_at": "2022-09-04T14:40:26.957267Z",
"structure_string": "Mg8 Si6\n1.0\n6.108275 0.000000 0.000000\n-1.302636 6.543166 0.000000\n-1.373599 -2.394693 7.037045\nMg Si\n8 6\ndirect\n0.236905 0.671626 0.757327 Mg\n0.770545 0.734837 0.824431 Mg\n0.405512 0.680548 0.384566 Mg\n0.626898 0.043024 0.151220 Mg\n0.430764 0.376712 0.945171 Mg\n0.923224 0.352445 0.966081 Mg\n0.500705 0.287236 0.530700 Mg\n0.000637 0.019847 0.600862 Mg\n0.789584 0.692253 0.192261 Si\n0.844381 0.581844 0.471935 Si\n0.153775 0.798349 0.113286 Si\n0.551039 0.020116 0.736135 Si\n0.044759 0.307719 0.415728 Si\n0.221361 0.183493 0.160459 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1429036275684363,
"density_atomic": 0.049777283005534995,
"volume": 281.2527955461785,
"volume_molar": 12.098170885161343,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.2711011,
"energy_per_atom": -3.162221507142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.6971011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.242000Z",
"spacegroup": 1
},
{
"id": "mp-1234921",
"created_at": "2022-09-04T14:40:26.731698Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.914509 -0.115774 0.002098\n0.228668 9.663918 -8.839709\n-0.113587 -4.866834 -2.980587\nMg Fe O F\n1 10 16 4\ndirect\n0.010568 0.603730 0.701178 Mg\n0.492088 0.999468 0.479310 Fe\n0.482051 0.401403 0.320885 Fe\n0.483021 0.197339 0.893815 Fe\n0.515990 0.606641 0.674748 Fe\n0.525344 0.804742 0.068233 Fe\n0.014928 0.373349 0.840258 Fe\n0.964226 0.822638 0.564844 Fe\n0.022115 0.192081 0.415158 Fe\n0.937979 0.595247 0.195671 Fe\n0.038185 0.994904 0.011501 Fe\n0.800754 0.247718 0.709438 O\n0.821735 0.867720 0.902023 O\n0.799906 0.675190 0.505607 O\n0.820194 0.060211 0.307622 O\n0.789593 0.455024 0.113980 O\n0.705068 0.482529 0.606932 O\n0.724903 0.658636 0.976129 O\n0.683212 0.867341 0.394286 O\n0.304042 0.332708 0.010293 O\n0.302275 0.722769 0.785778 O\n0.315607 0.131922 0.579734 O\n0.311379 0.934742 0.175904 O\n0.276019 0.541026 0.423555 O\n0.191608 0.136591 0.089749 O\n0.202671 0.944401 0.684998 O\n0.194780 0.331351 0.507164 O\n0.684935 0.059561 0.809342 F\n0.689024 0.259881 0.218027 F\n0.200365 0.531632 0.905966 F\n0.195439 0.735213 0.270730 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.305538203819443,
"density_atomic": 0.08787044823387434,
"volume": 352.79210045100695,
"volume_molar": 6.853431251393624,
"formula_full": "Mg1 Fe10 O16 F4",
"formula_reduced": "MgFe10(O4F)4",
"formula_anonymous": "AB4C10D16",
"energy": -224.94889813,
"energy_per_atom": -7.256416068709678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.54889813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0006268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.508000Z",
"spacegroup": 1
},
{
"id": "mp-1278738",
"created_at": "2022-09-04T14:40:26.801974Z",
"structure_string": "La2 Mn2 O6\n1.0\n3.947522 -0.000023 -0.000002\n-0.000025 3.937908 3.936926\n0.000021 -3.937905 3.936923\nLa Mn O\n2 2 6\ndirect\n0.000002 0.999998 0.999996 La\n0.000002 0.500004 0.500003 La\n0.500000 0.000001 0.499997 Mn\n0.500001 0.499999 0.000002 Mn\n0.000000 0.499998 0.000000 O\n0.000002 0.999996 0.500003 O\n0.500001 0.241058 0.741062 O\n0.499998 0.758942 0.258942 O\n0.499999 0.241062 0.258938 O\n0.499994 0.758943 0.741057 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.561955273806483,
"density_atomic": 0.081700169743965,
"volume": 122.39876650609622,
"volume_molar": 7.3710260075008485,
"formula_full": "La2 Mn2 O6",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -87.08050088,
"energy_per_atom": -8.708050088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.62250088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.128000Z",
"spacegroup": 123
}
]
}