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=12124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12122",
"results": [
{
"id": "mp-865940",
"created_at": "2022-09-04T14:48:19.273439Z",
"structure_string": "Li1 Th1 Au2\n1.0\n0.000000 3.542619 3.542619\n3.542619 0.000000 3.542619\n3.542619 3.542619 0.000000\nLi Th Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Th\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Th",
"Au"
],
"chemical_system": "Au-Li-Th",
"density": 11.819231115912123,
"density_atomic": 0.04498385318185443,
"volume": 88.92079528690793,
"volume_molar": 13.387338642722604,
"formula_full": "Li1 Th1 Au2",
"formula_reduced": "LiThAu2",
"formula_anonymous": "ABC2",
"energy": -18.29998411,
"energy_per_atom": -4.5749960275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.29998411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.445000Z",
"spacegroup": 225
},
{
"id": "mp-1222044",
"created_at": "2022-09-04T14:48:19.273979Z",
"structure_string": "Mn1 Bi12 W2 Cl3 O24\n1.0\n2.755195 8.468157 0.000000\n-2.755195 8.468157 0.000000\n0.000000 5.644400 14.440920\nMn Bi W Cl O\n1 12 2 3 24\ndirect\n0.330459 0.330459 0.999991 Mn\n0.791873 0.791873 0.641372 Bi\n0.457738 0.457738 0.641246 Bi\n0.126812 0.126812 0.638569 Bi\n0.885788 0.885788 0.361444 Bi\n0.552935 0.552935 0.358706 Bi\n0.218566 0.218566 0.358660 Bi\n0.259209 0.259209 0.825326 Bi\n0.922493 0.922493 0.820845 Bi\n0.585466 0.585466 0.813754 Bi\n0.461291 0.461291 0.186367 Bi\n0.142781 0.142781 0.174587 Bi\n0.803155 0.803155 0.179099 Bi\n0.992573 0.992573 0.999996 W\n0.663196 0.663196 0.000008 W\n0.001560 0.001560 0.499490 Cl\n0.668241 0.668241 0.498847 Cl\n0.333729 0.333729 0.501683 Cl\n0.822939 0.325136 0.999967 O\n0.485476 0.986627 0.000009 O\n0.150988 0.675033 0.000008 O\n0.325136 0.822939 0.999967 O\n0.986627 0.485476 0.000009 O\n0.675033 0.150988 0.000008 O\n0.596184 0.099430 0.718019 O\n0.262511 0.767829 0.714975 O\n0.925709 0.436362 0.712891 O\n0.244896 0.734276 0.287254 O\n0.911450 0.408119 0.281928 O\n0.577839 0.072601 0.284980 O\n0.734276 0.244896 0.287254 O\n0.408119 0.911450 0.281928 O\n0.072601 0.577839 0.284980 O\n0.099430 0.596184 0.718019 O\n0.767829 0.262511 0.714975 O\n0.436362 0.925709 0.712891 O\n0.037192 0.037192 0.861147 O\n0.695527 0.695527 0.864858 O\n0.370017 0.370017 0.865929 O\n0.280662 0.280662 0.134059 O\n0.944693 0.944693 0.138828 O\n0.605431 0.605431 0.135125 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"Bi",
"W",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Mn-O-W",
"density": 8.429493282155963,
"density_atomic": 0.062327999772070056,
"volume": 673.8544499036004,
"volume_molar": 9.662015116837738,
"formula_full": "Mn1 Bi12 W2 Cl3 O24",
"formula_reduced": "MnBi12W2(ClO8)3",
"formula_anonymous": "AB2C3D12E24",
"energy": -281.19664797,
"energy_per_atom": -6.695158285000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.32264797,
"band_gap": 0.8144,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9969868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.663000Z",
"spacegroup": 8
},
{
"id": "mp-1176650",
"created_at": "2022-09-04T14:48:19.276132Z",
"structure_string": "Li4 Mn4 V4 P16 O56\n1.0\n-8.187051 0.000000 0.000000\n0.340896 9.731745 0.000000\n-0.006142 -4.373077 -13.300771\nLi Mn V P O\n4 4 4 16 56\ndirect\n0.357369 0.290962 0.039078 Li\n0.862850 0.960667 0.709163 Li\n0.862770 0.211500 0.459503 Li\n0.863864 0.711107 0.960774 Li\n0.992658 0.261491 0.018144 Mn\n0.006108 0.753210 0.511676 Mn\n0.007886 0.004130 0.262973 Mn\n0.007034 0.503561 0.762432 Mn\n0.505246 0.491419 0.236151 V\n0.495226 0.987612 0.729466 V\n0.493611 0.238336 0.480780 V\n0.495493 0.737775 0.981698 V\n0.288750 0.737208 0.175350 P\n0.681836 0.462537 0.020368 P\n0.782095 0.763834 0.327487 P\n0.679776 0.962888 0.521455 P\n0.175515 0.288901 0.229707 P\n0.780180 0.013778 0.078614 P\n0.286618 0.488693 0.424010 P\n0.678090 0.213097 0.272326 P\n0.176183 0.789686 0.731273 P\n0.781012 0.514316 0.578037 P\n0.289404 0.986147 0.923032 P\n0.679121 0.712682 0.771945 P\n0.176649 0.039512 0.481531 P\n0.287762 0.238932 0.674511 P\n0.177747 0.540805 0.982145 P\n0.781284 0.264050 0.828196 P\n0.685675 0.880707 0.008957 O\n0.932021 0.965327 0.121316 O\n0.438543 0.778788 0.120756 O\n0.151160 0.660801 0.089056 O\n0.203475 0.859448 0.247314 O\n0.828230 0.872297 0.271782 O\n0.848089 0.445821 0.059122 O\n0.537855 0.435060 0.083448 O\n0.342223 0.619968 0.220810 O\n0.680149 0.638009 0.257553 O\n0.654073 0.838021 0.415680 O\n0.821188 0.119242 0.020372 O\n0.931818 0.717448 0.372920 O\n0.171795 0.891805 0.496958 O\n0.038755 0.308014 0.161676 O\n0.344520 0.323324 0.190710 O\n0.844020 0.944940 0.565549 O\n0.536290 0.941694 0.586825 O\n0.661662 0.356816 0.248619 O\n0.439561 0.532870 0.374180 O\n0.152813 0.410943 0.336639 O\n0.652469 0.087276 0.165593 O\n0.199361 0.608785 0.497047 O\n0.173863 0.142330 0.247942 O\n0.825564 0.622866 0.522822 O\n0.038979 0.817126 0.665922 O\n0.843605 0.195352 0.314577 O\n0.347002 0.822073 0.695982 O\n0.535778 0.189764 0.337309 O\n0.670946 0.857500 0.747941 O\n0.336776 0.372030 0.471746 O\n0.686765 0.381653 0.508192 O\n0.149809 0.912441 0.839238 O\n0.653062 0.586625 0.665786 O\n0.931798 0.465070 0.621867 O\n0.171608 0.642392 0.747369 O\n0.038962 0.067445 0.416277 O\n0.347111 0.071805 0.445652 O\n0.844160 0.694479 0.815143 O\n0.536496 0.692607 0.837647 O\n0.671233 0.108253 0.498400 O\n0.438953 0.279421 0.621716 O\n0.334376 0.870685 0.971549 O\n0.150526 0.161010 0.589210 O\n0.201912 0.359999 0.747560 O\n0.828037 0.371246 0.772126 O\n0.039514 0.564904 0.916195 O\n0.348053 0.571085 0.945279 O\n0.670011 0.608120 0.997931 O\n0.338282 0.122438 0.722404 O\n0.689599 0.130324 0.757665 O\n0.649405 0.336425 0.912995 O\n0.930645 0.217750 0.875469 O\n0.175971 0.391714 0.997827 O\n0.440838 0.029165 0.871209 O\n0.212999 0.115603 0.995648 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.887613403774682,
"density_atomic": 0.07926550911569333,
"volume": 1059.7295209117544,
"volume_molar": 7.597428979116606,
"formula_full": "Li4 Mn4 V4 P16 O56",
"formula_reduced": "LiMnV(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -662.0055969399999,
"energy_per_atom": -7.881019011190475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.06159694,
"band_gap": 1.3767,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.523000Z",
"spacegroup": 1
},
{
"id": "mp-637267",
"created_at": "2022-09-04T14:48:19.281306Z",
"structure_string": "Eu2 C12 N18\n1.0\n4.020720 -5.744327 0.000000\n4.020720 5.744327 0.000000\n0.000000 0.000000 10.466930\nEu C N\n2 12 18\ndirect\n0.712073 0.287927 0.250000 Eu\n0.287927 0.712073 0.750000 Eu\n0.713100 0.996804 0.558943 C\n0.447788 0.259692 0.750000 C\n0.552212 0.740308 0.250000 C\n0.003196 0.286900 0.558943 C\n0.996804 0.713100 0.441057 C\n0.996804 0.713100 0.058943 C\n0.286900 0.003196 0.058943 C\n0.003196 0.286900 0.941057 C\n0.740308 0.552212 0.750000 C\n0.259692 0.447788 0.250000 C\n0.713100 0.996804 0.941057 C\n0.286900 0.003196 0.441057 C\n0.088527 0.337895 0.250000 N\n0.849205 0.150795 0.504994 N\n0.579411 0.851452 0.593825 N\n0.420589 0.148548 0.406175 N\n0.337895 0.088527 0.750000 N\n0.148548 0.420589 0.593825 N\n0.545853 0.454147 0.750000 N\n0.150795 0.849205 0.495006 N\n0.849205 0.150795 0.995006 N\n0.454147 0.545853 0.250000 N\n0.851452 0.579411 0.093825 N\n0.420589 0.148548 0.093825 N\n0.911473 0.662105 0.750000 N\n0.150795 0.849205 0.004994 N\n0.148548 0.420589 0.906175 N\n0.851452 0.579411 0.406175 N\n0.662105 0.911473 0.250000 N\n0.579411 0.851452 0.906175 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Eu",
"C",
"N"
],
"chemical_system": "C-Eu-N",
"density": 2.4047206786993165,
"density_atomic": 0.06618471121725866,
"volume": 483.49534826791717,
"volume_molar": 9.098990762733186,
"formula_full": "Eu2 C12 N18",
"formula_reduced": "Eu(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -283.78159803,
"energy_per_atom": -8.8681749384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.28359803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.709000Z",
"spacegroup": 63
},
{
"id": "mp-1096843",
"created_at": "2022-09-04T14:48:19.282315Z",
"structure_string": "Ba1 Cu1 S2\n1.0\n4.740636 0.000000 0.000000\n0.000000 4.740636 0.000000\n0.000000 0.000000 4.379651\nBa Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S",
"density": 4.47081977450185,
"density_atomic": 0.04063939805050649,
"volume": 98.42665472133261,
"volume_molar": 14.818479231694589,
"formula_full": "Ba1 Cu1 S2",
"formula_reduced": "BaCuS2",
"formula_anonymous": "ABC2",
"energy": -19.47494229,
"energy_per_atom": -4.8687355725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.46894229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.132000Z",
"spacegroup": 123
},
{
"id": "mp-1207259",
"created_at": "2022-09-04T14:48:19.321597Z",
"structure_string": "Tb2 Br2 O1\n1.0\n4.140125 0.000000 0.000000\n0.000000 4.140125 0.000000\n0.000000 0.000000 13.334290\nTb Br O\n2 2 1\ndirect\n0.500000 0.500000 0.155578 Tb\n0.500000 0.500000 0.844422 Tb\n0.500000 0.500000 0.646900 Br\n0.500000 0.500000 0.353100 Br\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Br",
"O"
],
"chemical_system": "Br-O-Tb",
"density": 3.5865638050648445,
"density_atomic": 0.021876266272432048,
"volume": 228.55819808249828,
"volume_molar": 27.528192814095334,
"formula_full": "Tb2 Br2 O1",
"formula_reduced": "Tb2Br2O",
"formula_anonymous": "AB2C2",
"energy": -25.10578297,
"energy_per_atom": -5.021156594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.35078297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.464000Z",
"spacegroup": 123
},
{
"id": "mp-1176078",
"created_at": "2022-09-04T14:48:19.266880Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.990907 0.000000 0.000000\n-0.296623 -9.889165 0.000000\n1.376505 2.890500 9.787584\nLi Mn Co O\n9 2 5 16\ndirect\n0.059906 0.311861 0.123631 Li\n0.553922 0.804149 0.125028 Li\n0.700219 0.438458 0.381388 Li\n0.201391 0.946587 0.381313 Li\n0.309142 0.560698 0.627728 Li\n0.812845 0.068430 0.619452 Li\n0.931904 0.686905 0.872900 Li\n0.433647 0.190949 0.872831 Li\n0.238194 0.241657 0.501746 Li\n0.007942 0.000987 0.997668 Mn\n0.635612 0.129585 0.258470 Mn\n0.495486 0.499608 0.997007 Co\n0.126089 0.622458 0.250736 Co\n0.749594 0.751595 0.500815 Co\n0.866625 0.370050 0.740834 Co\n0.369323 0.875518 0.747898 Co\n0.578353 0.149023 0.066770 O\n0.030646 0.651654 0.068921 O\n0.144596 0.262030 0.306571 O\n0.651425 0.771727 0.318039 O\n0.793195 0.408520 0.584550 O\n0.271843 0.897303 0.568135 O\n0.441231 0.523507 0.818536 O\n0.938043 0.019811 0.812257 O\n0.595247 0.473043 0.178691 O\n0.117213 0.989475 0.189051 O\n0.218438 0.595661 0.431263 O\n0.708280 0.093506 0.424753 O\n0.798061 0.728220 0.682513 O\n0.317645 0.233677 0.694748 O\n0.434825 0.850292 0.930286 O\n0.969116 0.353056 0.925470 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147154739255598,
"density_atomic": 0.11053808684353487,
"volume": 289.4929785178529,
"volume_molar": 5.4480233302067695,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.77274474,
"energy_per_atom": -6.492898273125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.25474474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3044701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.448000Z",
"spacegroup": 1
},
{
"id": "mp-760363",
"created_at": "2022-09-04T14:48:19.323232Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n6.229806 0.000000 0.000000\n-0.021561 6.278003 0.000000\n-0.006014 -0.159006 8.625197\nLi Fe O F\n4 8 4 12\ndirect\n0.752033 0.992996 0.982296 Li\n0.268917 0.989075 0.505557 Li\n0.498354 0.253545 0.748415 Li\n0.000660 0.259365 0.746270 Li\n0.005941 0.750614 0.236163 Fe\n0.506683 0.745557 0.272039 Fe\n0.730730 0.760330 0.638541 Fe\n0.213720 0.775846 0.872514 Fe\n0.753060 0.505863 0.999471 Fe\n0.262313 0.507301 0.509579 Fe\n0.747318 0.287529 0.370012 Fe\n0.243995 0.178645 0.121232 Fe\n0.261699 0.946639 0.258795 O\n0.475495 0.734339 0.515597 O\n0.960930 0.751529 0.994197 O\n0.754484 0.540129 0.245808 O\n0.761230 0.008281 0.247945 F\n0.510944 0.759278 0.985910 F\n0.014212 0.753158 0.509526 F\n0.253051 0.477745 0.239495 F\n0.746760 0.468225 0.750998 F\n0.247561 0.477891 0.756222 F\n0.027413 0.273700 0.504373 F\n0.982089 0.239778 0.989406 F\n0.522683 0.246223 0.992395 F\n0.489389 0.240846 0.508822 F\n0.758971 0.036377 0.751654 F\n0.249365 0.039195 0.746770 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.773093552404343,
"density_atomic": 0.08300284273045183,
"volume": 337.3378438486595,
"volume_molar": 7.255342783326884,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -184.0464785,
"energy_per_atom": -6.573088517857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.7064785,
"band_gap": 2.0239000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.817000Z",
"spacegroup": 1
},
{
"id": "mp-1206824",
"created_at": "2022-09-04T14:48:19.344669Z",
"structure_string": "Np1 Ga5 Fe1\n1.0\n4.333086 0.000000 0.000000\n0.000000 4.333086 0.000000\n0.000000 0.000000 6.662140\nNp Ga Fe\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.000000 0.500000 0.307937 Ga\n0.000000 0.500000 0.692063 Ga\n0.500000 0.000000 0.307937 Ga\n0.500000 0.000000 0.692063 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Np",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Np",
"density": 8.515502978558711,
"density_atomic": 0.05596154135528503,
"volume": 125.08590418478381,
"volume_molar": 10.76121317275202,
"formula_full": "Np1 Ga5 Fe1",
"formula_reduced": "NpGa5Fe",
"formula_anonymous": "ABC5",
"energy": -37.57622955,
"energy_per_atom": -5.368032792857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.57622955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2268336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.474000Z",
"spacegroup": 123
},
{
"id": "mp-1028094",
"created_at": "2022-09-04T14:48:19.345693Z",
"structure_string": "Y1 Mg14 Fe1\n1.0\n6.396171 -0.000000 -0.000000\n-3.198085 5.539246 -0.000000\n0.000000 -0.000000 10.210447\nY Mg Fe\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.178160 0.839080 0.125000 Mg\n0.162170 0.831084 0.625000 Mg\n0.660920 0.321840 0.125000 Mg\n0.668916 0.337830 0.625000 Mg\n0.660920 0.839080 0.125000 Mg\n0.668916 0.831084 0.625000 Mg\n0.329023 0.170977 0.389329 Mg\n0.329023 0.170977 0.860671 Mg\n0.329023 0.658047 0.389329 Mg\n0.329023 0.658047 0.860671 Mg\n0.841953 0.170977 0.389329 Mg\n0.841953 0.170977 0.860671 Mg\n0.833333 0.666667 0.367599 Mg\n0.833333 0.666667 0.882401 Mg\n0.166667 0.333333 0.625000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg-Y",
"density": 2.2263530339850193,
"density_atomic": 0.044228734024095384,
"volume": 361.75577603653215,
"volume_molar": 13.615901275218945,
"formula_full": "Y1 Mg14 Fe1",
"formula_reduced": "YMg14Fe",
"formula_anonymous": "ABC14",
"energy": -35.92786173,
"energy_per_atom": -2.245491358125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.92786173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.159687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.624000Z",
"spacegroup": 187
},
{
"id": "mp-1094732",
"created_at": "2022-09-04T14:48:19.350880Z",
"structure_string": "Ce4 Mg2\n1.0\n1.618495 -8.606319 0.000000\n1.618495 8.606319 0.000000\n0.000000 0.000000 5.725510\nCe Mg\n4 2\ndirect\n0.002525 0.997475 0.000000 Ce\n0.323075 0.676925 0.000000 Ce\n0.664800 0.335200 0.000000 Ce\n0.451609 0.548391 0.500000 Ce\n0.118594 0.881406 0.500000 Mg\n0.772730 0.227270 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 6.340831077110636,
"density_atomic": 0.037616490569230054,
"volume": 159.50451276036753,
"volume_molar": 16.009310461635824,
"formula_full": "Ce4 Mg2",
"formula_reduced": "Ce2Mg",
"formula_anonymous": "AB2",
"energy": -26.58762406,
"energy_per_atom": -4.431270676666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.58762406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8935118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.567000Z",
"spacegroup": 38
},
{
"id": "mp-1217552",
"created_at": "2022-09-04T14:48:19.374652Z",
"structure_string": "Ti16 Cr6 B16 Ru36\n1.0\n12.445285 -12.481803 0.000000\n12.445285 12.481803 0.000000\n0.000000 0.000000 2.974876\nTi Cr B Ru\n16 6 16 36\ndirect\n0.698180 0.301820 0.000000 Ti\n0.301820 0.698180 0.000000 Ti\n0.197634 0.197634 0.000000 Ti\n0.802366 0.802366 0.000000 Ti\n0.465398 0.186351 0.000000 Ti\n0.534602 0.813649 0.000000 Ti\n0.964612 0.312554 0.000000 Ti\n0.035388 0.687446 0.000000 Ti\n0.687446 0.035388 0.000000 Ti\n0.312554 0.964612 0.000000 Ti\n0.813649 0.534602 0.000000 Ti\n0.186351 0.465398 0.000000 Ti\n0.828730 0.171270 0.000000 Ti\n0.171270 0.828730 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.453624 0.453624 0.000000 Cr\n0.546376 0.546376 0.000000 Cr\n0.953833 0.046167 0.000000 Cr\n0.046167 0.953833 0.000000 Cr\n0.328069 0.328069 0.000000 Cr\n0.671931 0.671931 0.000000 Cr\n0.537070 0.335194 0.000000 B\n0.462930 0.664806 0.000000 B\n0.037298 0.165161 0.000000 B\n0.962702 0.834839 0.000000 B\n0.834839 0.962702 0.000000 B\n0.165161 0.037298 0.000000 B\n0.664806 0.462930 0.000000 B\n0.335194 0.537070 0.000000 B\n0.621637 0.169975 0.000000 B\n0.378363 0.830025 0.000000 B\n0.121427 0.330185 0.000000 B\n0.878573 0.669815 0.000000 B\n0.669815 0.878573 0.000000 B\n0.330185 0.121427 0.000000 B\n0.830025 0.378363 0.000000 B\n0.169975 0.621637 0.000000 B\n0.446798 0.332165 0.500000 Ru\n0.553202 0.667835 0.500000 Ru\n0.949333 0.168844 0.500000 Ru\n0.050667 0.831156 0.500000 Ru\n0.831156 0.050667 0.500000 Ru\n0.168844 0.949333 0.500000 Ru\n0.667835 0.553202 0.500000 Ru\n0.332165 0.446798 0.500000 Ru\n0.569462 0.098027 0.500000 Ru\n0.430538 0.901973 0.500000 Ru\n0.070467 0.401578 0.500000 Ru\n0.929533 0.598422 0.500000 Ru\n0.598422 0.929533 0.500000 Ru\n0.401578 0.070467 0.500000 Ru\n0.901973 0.430538 0.500000 Ru\n0.098027 0.569462 0.500000 Ru\n0.580208 0.254932 0.500000 Ru\n0.419792 0.745068 0.500000 Ru\n0.082922 0.245984 0.500000 Ru\n0.917078 0.754016 0.500000 Ru\n0.754016 0.917078 0.500000 Ru\n0.245984 0.082922 0.500000 Ru\n0.745068 0.419792 0.500000 Ru\n0.254932 0.580208 0.500000 Ru\n0.711018 0.167288 0.500000 Ru\n0.288982 0.832712 0.500000 Ru\n0.214249 0.333316 0.500000 Ru\n0.785751 0.666684 0.500000 Ru\n0.666684 0.785751 0.500000 Ru\n0.333316 0.214249 0.500000 Ru\n0.832712 0.288982 0.500000 Ru\n0.167288 0.711018 0.500000 Ru\n0.581908 0.418092 0.500000 Ru\n0.418092 0.581908 0.500000 Ru\n0.083071 0.083071 0.500000 Ru\n0.916929 0.916929 0.500000 Ru\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"B",
"Ru"
],
"chemical_system": "B-Cr-Ru-Ti",
"density": 8.784533650003683,
"density_atomic": 0.08006647076067155,
"volume": 924.2320698909663,
"volume_molar": 7.521426513229131,
"formula_full": "Ti16 Cr6 B16 Ru36",
"formula_reduced": "Ti8Cr3(B4Ru9)2",
"formula_anonymous": "A3B8C8D18",
"energy": -663.86778251,
"energy_per_atom": -8.971186250135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.86778251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4392546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.249000Z",
"spacegroup": 65
}
]
}