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=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=17",
"results": [
{
"id": "mp-604789",
"created_at": "2022-09-04T14:46:32.699877Z",
"structure_string": "K4 Zn2 H24 S4 O28\n1.0\n12.415340 0.000000 0.000000\n0.000000 6.872235 0.000000\n0.000000 3.980256 9.532883\nK Zn H S O\n4 2 24 4 28\ndirect\n0.723109 0.348219 0.832854 K\n0.223109 0.651781 0.667146 K\n0.276891 0.651781 0.167146 K\n0.776891 0.348219 0.332854 K\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.099503 0.054330 0.747891 H\n0.172824 0.148704 0.014858 H\n0.599503 0.945670 0.752109 H\n0.850114 0.990129 0.699868 H\n0.957844 0.557894 0.848664 H\n0.350114 0.009871 0.800132 H\n0.024167 0.599678 0.228983 H\n0.542156 0.557894 0.348664 H\n0.475833 0.599678 0.728983 H\n0.042156 0.442106 0.151336 H\n0.755706 0.029272 0.589847 H\n0.744294 0.029272 0.089847 H\n0.672824 0.851296 0.485142 H\n0.524167 0.400322 0.271017 H\n0.400497 0.054330 0.247891 H\n0.975833 0.400322 0.771017 H\n0.149886 0.009871 0.300132 H\n0.649886 0.990129 0.199868 H\n0.244294 0.970728 0.410153 H\n0.457844 0.442106 0.651336 H\n0.327176 0.148704 0.514858 H\n0.900497 0.945670 0.252109 H\n0.827176 0.851296 0.985142 H\n0.255706 0.970728 0.910153 H\n0.114140 0.307000 0.523056 S\n0.385860 0.307000 0.023056 S\n0.885860 0.693000 0.476944 S\n0.614140 0.693000 0.976944 S\n0.922987 0.489696 0.791087 O\n0.178601 0.906332 0.386809 O\n0.077013 0.510304 0.208913 O\n0.478235 0.767650 0.394290 O\n0.410132 0.854440 0.286440 O\n0.899041 0.761228 0.311082 O\n0.100959 0.238772 0.688918 O\n0.600959 0.761228 0.811082 O\n0.678601 0.093668 0.113191 O\n0.850229 0.986713 0.986869 O\n0.821399 0.093668 0.613191 O\n0.350229 0.013287 0.513131 O\n0.589868 0.145560 0.713560 O\n0.422987 0.510304 0.708913 O\n0.321399 0.906332 0.886809 O\n0.978235 0.232350 0.105710 O\n0.272227 0.383086 0.983143 O\n0.021765 0.767650 0.894290 O\n0.772227 0.616914 0.516857 O\n0.399041 0.238772 0.188918 O\n0.227773 0.383086 0.483143 O\n0.577013 0.489696 0.291087 O\n0.149771 0.013287 0.013131 O\n0.727773 0.616914 0.016857 O\n0.089868 0.854440 0.786440 O\n0.649771 0.986713 0.486869 O\n0.521765 0.232350 0.605710 O\n0.910132 0.145560 0.213560 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-Zn",
"density": 1.8122057610949263,
"density_atomic": 0.07622734740209824,
"volume": 813.3563886586637,
"volume_molar": 7.90023654927055,
"formula_full": "K4 Zn2 H24 S4 O28",
"formula_reduced": "K2ZnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -319.23737417,
"energy_per_atom": -5.148989905967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.00137417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6166393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.776000Z",
"spacegroup": 14
},
{
"id": "mp-20096",
"created_at": "2022-09-04T14:46:32.703784Z",
"structure_string": "Mn1 Sn1 F6\n1.0\n5.064697 -2.735676 0.000000\n5.064697 2.735676 0.000000\n3.587032 0.000000 4.502030\nMn Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.349542 0.758224 0.133022 F\n0.758224 0.133022 0.349542 F\n0.866978 0.650458 0.241776 F\n0.241776 0.866978 0.650458 F\n0.650458 0.241776 0.866978 F\n0.133022 0.349542 0.758224 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"F"
],
"chemical_system": "F-Mn-Sn",
"density": 3.828596073124665,
"density_atomic": 0.06412590065138518,
"volume": 124.75458307387052,
"volume_molar": 9.391120746574522,
"formula_full": "Mn1 Sn1 F6",
"formula_reduced": "MnSnF6",
"formula_anonymous": "ABC6",
"energy": -47.92023582,
"energy_per_atom": -5.9900294775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.48023582,
"band_gap": 2.4058,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.326000Z",
"spacegroup": 148
},
{
"id": "mp-758159",
"created_at": "2022-09-04T14:46:32.631430Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.108407 0.000000 0.000000\n0.000000 9.503995 0.000000\n0.000000 0.079459 14.296415\nFe O F\n12 12 12\ndirect\n0.000000 0.991512 0.994766 Fe\n0.000000 0.981515 0.668436 Fe\n0.000000 0.997600 0.331329 Fe\n0.500000 0.768483 0.835599 Fe\n0.500000 0.752394 0.514421 Fe\n0.500000 0.743205 0.145693 Fe\n0.000000 0.502052 0.657489 Fe\n0.000000 0.487869 0.003805 Fe\n0.000000 0.483746 0.335063 Fe\n0.500000 0.251703 0.850092 Fe\n0.500000 0.273282 0.505023 Fe\n0.500000 0.272677 0.167830 Fe\n0.500000 0.902808 0.730220 O\n0.500000 0.906774 0.062801 O\n0.000000 0.843241 0.898052 O\n0.000000 0.852465 0.560964 O\n0.000000 0.651424 0.094002 O\n0.500000 0.597207 0.603473 O\n0.500000 0.401444 0.063399 O\n0.500000 0.405512 0.399742 O\n0.000000 0.347514 0.898840 O\n0.000000 0.343274 0.570442 O\n0.000000 0.351288 0.232369 O\n0.500000 0.095521 0.939736 O\n0.500000 0.894438 0.395765 F\n0.000000 0.841712 0.227369 F\n0.000000 0.646450 0.769519 F\n0.000000 0.655098 0.432845 F\n0.500000 0.594637 0.928520 F\n0.500000 0.603800 0.268082 F\n0.500000 0.401233 0.735536 F\n0.000000 0.154471 0.767852 F\n0.000000 0.153962 0.106888 F\n0.000000 0.152385 0.437398 F\n0.500000 0.099717 0.601514 F\n0.500000 0.097589 0.265129 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.285975129891637,
"density_atomic": 0.08523761253214948,
"volume": 422.3487604890588,
"volume_molar": 7.065121348546218,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.7947097,
"energy_per_atom": -7.133186380555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.9347097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.3506167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.444000Z",
"spacegroup": 6
},
{
"id": "mp-27249",
"created_at": "2022-09-04T14:46:33.771886Z",
"structure_string": "Cu1 C1 O3\n1.0\n2.410504 3.966388 0.000000\n-2.410504 3.966388 0.000000\n0.000000 0.483072 3.053562\nCu C O\n1 1 3\ndirect\n0.436546 0.436546 0.537894 Cu\n0.021464 0.021464 0.889412 C\n0.171647 0.706910 0.022385 O\n0.706910 0.171647 0.022385 O\n0.153434 0.153434 0.612922 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O",
"density": 3.5137372355568783,
"density_atomic": 0.08563084197182515,
"volume": 58.39017677351736,
"volume_molar": 7.032677270628083,
"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy": -34.66377888,
"energy_per_atom": -6.9327557760000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60277888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9726378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.941000Z",
"spacegroup": 8
},
{
"id": "mp-694996",
"created_at": "2022-09-04T14:46:32.728797Z",
"structure_string": "Rb2 Ni2 W2 O6 F6\n1.0\n-2.022468 -6.011208 3.708470\n6.323353 -0.067927 3.741787\n-6.348225 0.149336 3.785666\nRb Ni W O F\n2 2 2 6 6\ndirect\n0.637516 0.137280 0.749916 Rb\n0.362645 0.862610 0.250053 Rb\n0.999748 0.500239 0.000626 Ni\n0.000049 0.499671 0.499228 Ni\n0.999985 0.999911 0.999925 W\n0.499865 0.499918 0.500043 W\n0.303960 0.803914 0.749970 O\n0.695974 0.196043 0.250081 O\n0.310678 0.433388 0.397828 O\n0.933470 0.810852 0.102269 O\n0.689266 0.566623 0.601948 O\n0.066493 0.189389 0.898173 O\n0.079650 0.579403 0.249847 F\n0.920727 0.420925 0.750068 F\n0.921180 0.845314 0.753980 F\n0.654555 0.578822 0.254186 F\n0.345404 0.421140 0.745972 F\n0.078835 0.154558 0.245886 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Rb",
"Ni",
"W",
"O",
"F"
],
"chemical_system": "F-Ni-O-Rb-W",
"density": 4.954579342903529,
"density_atomic": 0.062017993301776216,
"volume": 290.2383492547553,
"volume_molar": 9.710312184234319,
"formula_full": "Rb2 Ni2 W2 O6 F6",
"formula_reduced": "RbNiW(OF)3",
"formula_anonymous": "ABCD3E3",
"energy": -122.82182843,
"energy_per_atom": -6.823434912777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.96982843,
"band_gap": 2.0863,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.642000Z",
"spacegroup": 15
},
{
"id": "mp-1365298",
"created_at": "2022-09-04T14:46:32.036204Z",
"structure_string": "Na9 Zr8 Si4 P8 O48\n1.0\n-9.095027 0.000000 0.000000\n4.505588 8.202216 0.000000\n-0.160036 -5.160733 -14.969123\nNa Zr Si P O\n9 8 4 8 48\ndirect\n0.232545 0.105431 0.622364 Na\n0.179944 0.734446 0.772819 Na\n0.323642 0.677275 0.564485 Na\n0.726559 0.618306 0.123004 Na\n0.233702 0.329074 0.876264 Na\n0.576000 0.497375 0.518196 Na\n0.636764 0.256862 0.243881 Na\n0.842355 0.158791 0.063296 Na\n0.782107 0.892188 0.373592 Na\n0.784990 0.642422 0.917794 Zr\n0.484636 0.099548 0.828197 Zr\n0.278462 0.136418 0.416729 Zr\n0.992831 0.612942 0.326911 Zr\n0.027960 0.379048 0.674658 Zr\n0.737870 0.864747 0.587612 Zr\n0.522298 0.880257 0.168936 Zr\n0.263435 0.355266 0.102555 Zr\n0.029550 0.983970 0.766572 Si\n0.581256 0.146352 0.615997 Si\n0.566886 0.525285 0.311852 Si\n0.078111 0.635993 0.117462 Si\n0.505300 0.758475 0.978129 P\n0.007813 0.744402 0.526691 P\n0.926789 0.378896 0.873426 P\n0.480583 0.478941 0.727792 P\n0.015504 0.269411 0.477693 P\n0.503619 0.239894 0.020583 P\n0.434528 0.876390 0.377134 P\n0.983042 0.968001 0.232824 P\n0.472169 0.162088 0.939165 O\n0.916618 0.858942 0.842750 O\n0.746384 0.239595 0.848572 O\n0.226949 0.007979 0.789403 O\n0.561496 0.963596 0.598904 O\n0.466269 0.209354 0.530908 O\n0.490689 0.090120 0.703176 O\n0.446471 0.855459 0.886349 O\n0.152649 0.922818 0.520182 O\n0.837174 0.745090 0.527717 O\n0.910159 0.530571 0.881309 O\n0.674272 0.923511 0.683086 O\n0.652368 0.731446 0.966896 O\n0.355057 0.592795 0.005781 O\n0.062758 0.637243 0.613635 O\n0.985916 0.672758 0.446053 O\n0.028582 0.443697 0.792840 O\n0.408325 0.351491 0.342624 O\n0.023208 0.308676 0.955931 O\n0.260638 0.726916 0.361005 O\n0.735750 0.516483 0.300732 O\n0.058847 0.451184 0.106440 O\n0.580221 0.559657 0.812792 O\n0.302714 0.493715 0.709742 O\n0.775916 0.284212 0.627320 O\n0.959472 0.689274 0.031028 O\n0.566442 0.608594 0.639254 O\n0.989892 0.594957 0.204715 O\n0.081234 0.367939 0.554182 O\n0.963046 0.371405 0.389177 O\n0.652797 0.413556 0.008870 O\n0.338055 0.246152 0.020730 O\n0.037356 0.168730 0.747040 O\n0.407335 0.016389 0.393208 O\n0.178673 0.419795 0.189348 O\n0.163355 0.240568 0.469241 O\n0.861730 0.099616 0.501053 O\n0.561026 0.134441 0.107453 O\n0.960425 0.908605 0.674112 O\n0.531949 0.946061 0.296051 O\n0.541936 0.813807 0.460907 O\n0.065860 0.040369 0.324485 O\n0.803675 0.979023 0.209382 O\n0.272576 0.777204 0.129934 O\n0.084768 0.100243 0.155520 O\n0.577722 0.870384 0.048814 O\n0.525450 0.666379 0.237148 O\n0.473849 0.389605 0.174085 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.070408888102751,
"density_atomic": 0.06895395380442403,
"volume": 1116.6872347653507,
"volume_molar": 8.73356845798975,
"formula_full": "Na9 Zr8 Si4 P8 O48",
"formula_reduced": "Na9Zr8Si4(PO6)8",
"formula_anonymous": "A4B8C8D9E48",
"energy": -504.0304972800001,
"energy_per_atom": -6.545850614025975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.05449728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5989676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.569000Z",
"spacegroup": 1
},
{
"id": "mp-726700",
"created_at": "2022-09-04T14:46:32.918453Z",
"structure_string": "K12 Te4 S16\n1.0\n-6.505398 6.505398 6.505398\n6.505398 -6.505398 6.505398\n6.505398 6.505398 -6.505398\nK Te S\n12 4 16\ndirect\n0.250000 0.500000 0.750000 K\n0.500000 0.250000 0.750000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.750000 0.250000 K\n0.750000 0.500000 0.250000 K\n0.000000 0.250763 0.250763 K\n0.749237 0.749237 0.000000 K\n0.749237 0.000000 0.749237 K\n0.250763 0.250763 0.000000 K\n0.250763 0.000000 0.250763 K\n0.000000 0.749237 0.749237 K\n0.452751 0.000000 0.000000 Te\n0.547249 0.547249 0.547249 Te\n0.000000 0.000000 0.452751 Te\n0.000000 0.452751 0.000000 Te\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.499690 0.202716 0.202716 S\n0.296974 0.797284 0.000000 S\n0.296974 0.000000 0.797284 S\n0.500310 0.703026 0.703026 S\n0.703026 0.703026 0.500310 S\n0.703026 0.500310 0.703026 S\n0.000000 0.797284 0.296974 S\n0.202716 0.202716 0.499690 S\n0.797284 0.000000 0.296974 S\n0.000000 0.296974 0.797284 S\n0.797284 0.296974 0.000000 S\n0.202716 0.499690 0.202716 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Te",
"S"
],
"chemical_system": "K-S-Te",
"density": 2.2506949205631708,
"density_atomic": 0.029058177446700893,
"volume": 1101.2390594246683,
"volume_molar": 20.72442695707924,
"formula_full": "K12 Te4 S16",
"formula_reduced": "K3TeS4",
"formula_anonymous": "AB3C4",
"energy": -120.62750378,
"energy_per_atom": -3.769609493125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.57950378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9954099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.898000Z",
"spacegroup": 217
},
{
"id": "mp-818429",
"created_at": "2022-09-04T14:46:33.995816Z",
"structure_string": "La2 Cr2 C12 N12 O10\n1.0\n13.567051 0.000000 0.000000\n0.000000 8.086961 0.000000\n0.000000 4.031597 7.075293\nLa Cr C N O\n2 2 12 12 10\ndirect\n0.250000 0.332670 0.335958 La\n0.750000 0.667330 0.664042 La\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.413928 0.753354 0.103299 C\n0.413354 0.109121 0.137675 C\n0.415312 0.138369 0.755569 C\n0.913928 0.246646 0.896701 C\n0.913354 0.890879 0.862325 C\n0.915312 0.861631 0.244431 C\n0.586072 0.246646 0.896701 C\n0.586646 0.890879 0.862325 C\n0.584688 0.861631 0.244431 C\n0.086072 0.753354 0.103299 C\n0.086646 0.109121 0.137675 C\n0.084688 0.138369 0.755569 C\n0.366427 0.171675 0.215428 N\n0.369604 0.217590 0.615690 N\n0.367400 0.612778 0.168135 N\n0.866427 0.828325 0.784572 N\n0.869604 0.782410 0.384310 N\n0.867400 0.387222 0.831865 N\n0.633573 0.828325 0.784572 N\n0.630396 0.782410 0.384310 N\n0.632600 0.387222 0.831865 N\n0.133573 0.171675 0.215428 N\n0.130396 0.217590 0.615690 N\n0.132600 0.612778 0.168135 N\n0.670082 0.334270 0.382742 O\n0.170082 0.665730 0.617258 O\n0.329918 0.665730 0.617258 O\n0.829918 0.334270 0.382742 O\n0.250000 0.606894 0.574873 O\n0.250000 0.495118 0.942844 O\n0.250000 0.895582 0.593457 O\n0.750000 0.393106 0.425127 O\n0.750000 0.504882 0.057156 O\n0.750000 0.104418 0.406543 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"La",
"Cr",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-La-N-O",
"density": 1.8268157749297271,
"density_atomic": 0.04895176563229181,
"volume": 776.2743490284382,
"volume_molar": 12.30219315322796,
"formula_full": "La2 Cr2 C12 N12 O10",
"formula_reduced": "LaCrC6N6O5",
"formula_anonymous": "ABC5D6E6",
"energy": -280.29402537,
"energy_per_atom": -7.3761585623684205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.96402537,
"band_gap": 0.7563,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9973945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.559000Z",
"spacegroup": 11
},
{
"id": "mp-1205662",
"created_at": "2022-09-04T14:46:33.862294Z",
"structure_string": "Zr3 Ni1 F6\n1.0\n-2.997054 -5.039283 -0.169022\n-4.489826 6.002375 -0.354212\n-0.805530 0.043512 -10.909613\nZr Ni F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Ni\n0.891558 0.225781 0.957818 F\n0.108442 0.774219 0.042182 F\n0.923419 0.961734 0.679995 F\n0.076581 0.038266 0.320005 F\n0.648248 0.791166 0.996576 F\n0.351752 0.208834 0.003424 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"F"
],
"chemical_system": "F-Ni-Zr",
"density": 1.6813727393065794,
"density_atomic": 0.022684734631169226,
"volume": 440.82508182660524,
"volume_molar": 26.54710693298335,
"formula_full": "Zr3 Ni1 F6",
"formula_reduced": "Zr3NiF6",
"formula_anonymous": "AB3C6",
"energy": -60.828461700000005,
"energy_per_atom": -6.082846170000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.5154617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4738184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.451000Z",
"spacegroup": 2
},
{
"id": "mp-857356",
"created_at": "2022-09-04T14:46:32.703311Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n5.158470 0.000000 0.000000\n0.000000 10.253691 0.000000\n0.000000 0.000000 13.931720\nLi Mn P O\n8 8 8 32\ndirect\n0.928883 0.030602 0.498283 Li\n0.553188 0.222369 0.249333 Li\n0.553188 0.277631 0.749333 Li\n0.928883 0.469398 0.998283 Li\n0.071117 0.530602 0.498283 Li\n0.446812 0.722369 0.249333 Li\n0.446812 0.777631 0.749333 Li\n0.071117 0.969398 0.998283 Li\n0.059198 0.034362 0.247127 Mn\n0.556681 0.216356 0.998722 Mn\n0.556681 0.283644 0.498722 Mn\n0.059198 0.465638 0.747127 Mn\n0.940802 0.534362 0.247127 Mn\n0.443319 0.716356 0.998722 Mn\n0.443319 0.783644 0.498722 Mn\n0.940802 0.965638 0.747127 Mn\n0.434515 0.031646 0.623811 P\n0.053295 0.216293 0.872489 P\n0.053295 0.283707 0.372489 P\n0.434515 0.468354 0.123811 P\n0.565485 0.531646 0.623811 P\n0.946705 0.716293 0.872489 P\n0.946705 0.783707 0.372489 P\n0.565485 0.968354 0.123811 P\n0.861621 0.997943 0.119216 O\n0.564974 0.973594 0.532291 O\n0.454991 0.034669 0.215807 O\n0.996173 0.067106 0.875259 O\n0.489092 0.180593 0.626595 O\n0.931898 0.221232 0.464161 O\n0.931286 0.275858 0.780312 O\n0.349926 0.244225 0.870994 O\n0.349926 0.255775 0.370994 O\n0.931286 0.224142 0.280312 O\n0.931898 0.278768 0.964161 O\n0.489092 0.319407 0.126595 O\n0.996173 0.432894 0.375259 O\n0.454991 0.465331 0.715807 O\n0.564974 0.526406 0.032291 O\n0.861621 0.502057 0.619216 O\n0.138379 0.497943 0.119216 O\n0.435026 0.473594 0.532291 O\n0.545009 0.534669 0.215807 O\n0.003827 0.567106 0.875259 O\n0.510908 0.680593 0.626595 O\n0.068102 0.721232 0.464161 O\n0.068714 0.775858 0.780312 O\n0.650074 0.744225 0.870994 O\n0.650074 0.755775 0.370994 O\n0.068714 0.724142 0.280312 O\n0.068102 0.778768 0.964161 O\n0.510908 0.819407 0.126595 O\n0.003827 0.932894 0.375259 O\n0.545009 0.965331 0.715807 O\n0.435026 0.026406 0.032291 O\n0.138379 0.002057 0.619216 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.827605789500655,
"density_atomic": 0.07599449875086349,
"volume": 736.8954453346361,
"volume_molar": 7.924443030728685,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -437.07809417,
"energy_per_atom": -7.804965967321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.75009417,
"band_gap": 3.5129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.412000Z",
"spacegroup": 29
},
{
"id": "mp-753254",
"created_at": "2022-09-04T14:46:32.706766Z",
"structure_string": "Li2 Cr2 Si6 O16\n1.0\n4.285426 6.568713 -0.028406\n-3.345398 6.288189 0.210137\n-3.203190 -0.421264 6.369712\nLi Cr Si O\n2 2 6 16\ndirect\n0.809366 0.825198 0.807107 Li\n0.190631 0.174803 0.192937 Li\n0.212004 0.738100 0.133567 Cr\n0.788021 0.261876 0.866404 Cr\n0.211291 0.548268 0.736989 Si\n0.453518 0.728421 0.618878 Si\n0.176581 0.140136 0.741417 Si\n0.823426 0.859861 0.258576 Si\n0.546474 0.271589 0.381117 Si\n0.788719 0.451721 0.263016 Si\n0.116615 0.684851 0.874363 O\n0.370129 0.924179 0.721929 O\n0.035574 0.700812 0.487612 O\n0.306314 0.841535 0.365159 O\n0.110670 0.065782 0.927833 O\n0.442725 0.514478 0.755078 O\n0.273190 0.285472 0.815275 O\n0.715755 0.579373 0.707370 O\n0.284222 0.420665 0.292611 O\n0.726810 0.714525 0.184734 O\n0.557281 0.485521 0.244918 O\n0.889334 0.934236 0.072154 O\n0.693670 0.158475 0.634844 O\n0.964418 0.299165 0.512399 O\n0.629880 0.075804 0.278091 O\n0.883383 0.315157 0.125624 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.9339828196157645,
"density_atomic": 0.08469934891569984,
"volume": 306.96812115849275,
"volume_molar": 7.110020132496837,
"formula_full": "Li2 Cr2 Si6 O16",
"formula_reduced": "LiCrSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -210.97100919000005,
"energy_per_atom": -8.11426958423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.98100919,
"band_gap": 2.7109,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.487000Z",
"spacegroup": 2
},
{
"id": "mp-1219785",
"created_at": "2022-09-04T14:46:33.956646Z",
"structure_string": "Pr1 Sm1 Co17\n1.0\n4.187030 2.417382 4.045031\n-4.187030 2.417382 4.045031\n0.000000 -4.834765 4.045031\nPr Sm Co\n1 1 17\ndirect\n0.654598 0.654598 0.654598 Pr\n0.344075 0.344075 0.344075 Sm\n0.284239 0.715492 0.000722 Co\n0.715492 0.000722 0.284239 Co\n0.000722 0.284239 0.715492 Co\n0.284239 0.000722 0.715492 Co\n0.000722 0.715492 0.284239 Co\n0.715492 0.284239 0.000722 Co\n0.343296 0.343296 0.851640 Co\n0.343296 0.851640 0.343296 Co\n0.851640 0.343296 0.343296 Co\n0.655685 0.655685 0.148523 Co\n0.655685 0.148523 0.655685 Co\n0.148523 0.655685 0.655685 Co\n0.000978 0.000978 0.499525 Co\n0.000978 0.499525 0.000978 Co\n0.499525 0.000978 0.000978 Co\n0.904376 0.904376 0.904376 Co\n0.096439 0.096439 0.096439 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Pr",
"Sm",
"Co"
],
"chemical_system": "Co-Pr-Sm",
"density": 8.74112686608848,
"density_atomic": 0.07734443651534693,
"volume": 245.65438518942418,
"volume_molar": 7.78613308379985,
"formula_full": "Pr1 Sm1 Co17",
"formula_reduced": "PrSmCo17",
"formula_anonymous": "ABC17",
"energy": -131.31881695,
"energy_per_atom": -6.911516681578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.31881695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.3521718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.097000Z",
"spacegroup": 160
}
]
}