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=updated_at&page=10141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10139",
"results": [
{
"id": "mp-753065",
"created_at": "2022-09-04T14:46:57.856195Z",
"structure_string": "Li4 Mn3 V3 W2 O16\n1.0\n3.052400 5.271680 0.000000\n-3.052400 5.271680 0.000000\n0.000000 0.220157 9.843355\nLi Mn V W O\n4 3 3 2 16\ndirect\n0.340225 0.340225 0.909500 Li\n0.993238 0.993238 0.987132 Li\n0.994266 0.994266 0.487740 Li\n0.671535 0.671535 0.405116 Li\n0.168474 0.168474 0.210904 Mn\n0.338129 0.829476 0.708594 Mn\n0.829476 0.338129 0.708594 Mn\n0.163761 0.657058 0.216052 V\n0.657058 0.163761 0.216052 V\n0.825420 0.825420 0.723676 V\n0.334000 0.334000 0.486531 W\n0.663104 0.663104 0.988975 W\n0.168494 0.644804 0.588847 O\n0.479672 0.479672 0.350408 O\n0.344227 0.344227 0.110092 O\n0.992345 0.992345 0.301524 O\n0.985532 0.985532 0.797982 O\n0.644804 0.168494 0.588847 O\n0.044614 0.489490 0.351730 O\n0.489490 0.044614 0.351730 O\n0.821408 0.821408 0.094275 O\n0.171317 0.171317 0.577057 O\n0.538973 0.960629 0.854467 O\n0.960629 0.538973 0.854467 O\n0.688465 0.688465 0.610326 O\n0.344475 0.819101 0.084892 O\n0.526597 0.526597 0.857421 O\n0.819101 0.344475 0.084892 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"W",
"O"
],
"chemical_system": "Li-Mn-O-V-W",
"density": 5.079745777681626,
"density_atomic": 0.08838822298321486,
"volume": 316.7842847719347,
"volume_molar": 6.813284119473269,
"formula_full": "Li4 Mn3 V3 W2 O16",
"formula_reduced": "Li4Mn3V3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -232.06006761000003,
"energy_per_atom": -8.287859557500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.08806761,
"band_gap": 0.8083999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.635000Z",
"spacegroup": 8
},
{
"id": "mp-1104515",
"created_at": "2022-09-04T14:47:00.607307Z",
"structure_string": "Lu4 Fe2 C8\n1.0\n0.000000 0.000000 4.932630\n3.714902 4.655280 2.466315\n-3.714902 4.655280 2.466315\nLu Fe C\n4 2 8\ndirect\n0.145704 0.200063 0.508528 Lu\n0.854296 0.799937 0.491472 Lu\n0.645704 0.508528 0.200063 Lu\n0.354296 0.491472 0.799937 Lu\n0.750000 0.000000 0.000000 Fe\n0.250000 0.000000 0.000000 Fe\n0.369645 0.788363 0.472347 C\n0.630355 0.211637 0.527653 C\n0.869645 0.472347 0.788363 C\n0.130355 0.527653 0.211637 C\n0.422224 0.909295 0.246258 C\n0.577776 0.090705 0.753742 C\n0.922224 0.246258 0.909295 C\n0.077776 0.753742 0.090705 C\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"C"
],
"chemical_system": "C-Fe-Lu",
"density": 8.834108777448241,
"density_atomic": 0.08205902095432785,
"volume": 170.60890852928986,
"volume_molar": 7.338791871952487,
"formula_full": "Lu4 Fe2 C8",
"formula_reduced": "Lu2FeC4",
"formula_anonymous": "AB2C4",
"energy": -113.35931154,
"energy_per_atom": -8.097093681428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.35931154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.636000Z",
"spacegroup": 72
},
{
"id": "mp-1046917",
"created_at": "2022-09-04T14:46:39.642118Z",
"structure_string": "Zn2 W4 O8\n1.0\n0.000000 4.528132 4.528132\n4.528132 0.000000 4.528132\n4.528132 4.528132 0.000000\nZn W O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.353479 0.882174 0.882174 O\n0.882174 0.353479 0.882174 O\n0.882174 0.882174 0.353479 O\n0.367826 0.367826 0.367826 O\n0.367826 0.367826 0.896521 O\n0.367826 0.896521 0.367826 O\n0.882174 0.882174 0.882174 O\n0.896521 0.367826 0.367826 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.890453563138637,
"density_atomic": 0.0753946977391396,
"volume": 185.68945058230787,
"volume_molar": 7.987485778955158,
"formula_full": "Zn2 W4 O8",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -115.59714209,
"energy_per_atom": -8.256938720714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.34914209,
"band_gap": 0.7790000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.636000Z",
"spacegroup": 227
},
{
"id": "mp-1232300",
"created_at": "2022-09-04T14:46:55.945906Z",
"structure_string": "Mg8 V4 P12 O44\n1.0\n7.176231 0.000000 0.000000\n0.000000 6.327671 0.000000\n0.000000 2.827933 18.291524\nMg V P O\n8 4 12 44\ndirect\n0.096218 0.394214 0.575976 Mg\n0.596218 0.605786 0.924024 Mg\n0.903782 0.605786 0.424024 Mg\n0.403782 0.394214 0.075976 Mg\n0.456500 0.348487 0.727756 Mg\n0.956500 0.651513 0.772244 Mg\n0.543500 0.651513 0.272244 Mg\n0.043500 0.348487 0.227756 Mg\n0.660853 0.061179 0.624834 V\n0.160853 0.938821 0.875166 V\n0.339147 0.938821 0.375166 V\n0.839147 0.061179 0.124834 V\n0.684205 0.592471 0.587883 P\n0.184205 0.407529 0.912117 P\n0.315795 0.407529 0.412117 P\n0.815795 0.592471 0.087883 P\n0.331196 0.822920 0.553955 P\n0.831196 0.177080 0.946045 P\n0.668804 0.177080 0.446045 P\n0.168804 0.822920 0.053955 P\n0.531564 0.810819 0.783525 P\n0.031564 0.189181 0.716475 P\n0.468436 0.189181 0.216475 P\n0.968436 0.810819 0.283525 P\n0.400645 0.000580 0.595223 O\n0.900645 0.999420 0.904777 O\n0.599355 0.999420 0.404777 O\n0.099355 0.000580 0.095223 O\n0.739796 0.745273 0.640898 O\n0.239796 0.254727 0.859102 O\n0.260204 0.254727 0.359102 O\n0.760204 0.745273 0.140898 O\n0.201214 0.666187 0.597924 O\n0.701214 0.333813 0.902076 O\n0.798786 0.333813 0.402076 O\n0.298786 0.666187 0.097924 O\n0.604633 0.383572 0.631552 O\n0.104633 0.616428 0.868448 O\n0.395367 0.616428 0.368448 O\n0.895367 0.383572 0.131552 O\n0.842376 0.549379 0.535860 O\n0.342376 0.450621 0.964140 O\n0.157624 0.450621 0.464140 O\n0.657624 0.549379 0.035860 O\n0.746482 0.089656 0.521441 O\n0.246482 0.910344 0.978559 O\n0.253518 0.910344 0.478559 O\n0.753518 0.089656 0.021441 O\n0.520379 0.693343 0.535565 O\n0.020379 0.306657 0.964435 O\n0.479621 0.306657 0.464435 O\n0.979621 0.693343 0.035565 O\n0.560675 0.031565 0.732778 O\n0.060675 0.968435 0.767222 O\n0.439325 0.968435 0.267222 O\n0.939325 0.031565 0.232778 O\n0.426777 0.645499 0.746970 O\n0.926777 0.354501 0.753030 O\n0.573223 0.354501 0.253030 O\n0.073223 0.645499 0.246970 O\n0.929534 0.147483 0.644872 O\n0.429534 0.852517 0.855128 O\n0.070466 0.852517 0.355128 O\n0.570466 0.147483 0.144872 O\n0.718635 0.718158 0.815143 O\n0.218635 0.281842 0.684857 O\n0.281365 0.281842 0.184857 O\n0.781365 0.718158 0.315143 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 2.946568461624964,
"density_atomic": 0.08186885585676082,
"volume": 830.5966815876111,
"volume_molar": 7.355838428396315,
"formula_full": "Mg8 V4 P12 O44",
"formula_reduced": "Mg2VP3O11",
"formula_anonymous": "AB2C3D11",
"energy": -523.79325265,
"energy_per_atom": -7.702841950735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.76525265,
"band_gap": 2.2748,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.641000Z",
"spacegroup": 14
},
{
"id": "mp-1217150",
"created_at": "2022-09-04T14:46:55.178029Z",
"structure_string": "Ti4 Ga1 Co2 Si1\n1.0\n-3.040751 -3.040751 0.000000\n0.000000 3.040752 -3.040751\n3.037310 -3.037310 -6.078062\nTi Ga Co Si\n4 1 2 1\ndirect\n0.000708 0.001415 0.997877 Ti\n0.499239 0.998478 0.502283 Ti\n0.874557 0.749114 0.376329 Ti\n0.375339 0.750678 0.873983 Ti\n0.624676 0.249353 0.125971 Ga\n0.246680 0.493361 0.259959 Co\n0.753114 0.506228 0.740657 Co\n0.125686 0.251372 0.622942 Si\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ti",
"Ga",
"Co",
"Si"
],
"chemical_system": "Co-Ga-Si-Ti",
"density": 6.016750888277889,
"density_atomic": 0.0711960771896787,
"volume": 112.36574142542449,
"volume_molar": 8.458528893320867,
"formula_full": "Ti4 Ga1 Co2 Si1",
"formula_reduced": "Ti4GaCo2Si",
"formula_anonymous": "ABC2D4",
"energy": -56.72039916,
"energy_per_atom": -7.090049895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.79139916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.646000Z",
"spacegroup": 160
},
{
"id": "mp-769297",
"created_at": "2022-09-04T14:46:57.116550Z",
"structure_string": "Sr5 Ta4 O15\n1.0\n2.857688 -4.949660 0.000000\n2.857688 4.949660 0.000000\n0.000000 0.000000 11.713175\nSr Ta O\n5 4 15\ndirect\n0.333333 0.666667 0.443874 Sr\n0.333333 0.666667 0.778253 Sr\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.221747 Sr\n0.666667 0.333333 0.556126 Sr\n0.333333 0.666667 0.103942 Ta\n0.000000 0.000000 0.314874 Ta\n0.000000 0.000000 0.685126 Ta\n0.666667 0.333333 0.896058 Ta\n0.168386 0.831614 0.610512 O\n0.000000 0.500000 0.000000 O\n0.164776 0.835224 0.191349 O\n0.164776 0.329552 0.191349 O\n0.168386 0.336772 0.610512 O\n0.336772 0.168386 0.389488 O\n0.670448 0.835224 0.191349 O\n0.500000 0.500000 0.000000 O\n0.329552 0.164776 0.808651 O\n0.663228 0.831614 0.610512 O\n0.500000 0.000000 0.000000 O\n0.835224 0.670448 0.808651 O\n0.831614 0.663228 0.389488 O\n0.835224 0.164776 0.808651 O\n0.831614 0.168386 0.389488 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta",
"density": 7.025316778446329,
"density_atomic": 0.0724296581508369,
"volume": 331.35597506230516,
"volume_molar": 8.314468014551048,
"formula_full": "Sr5 Ta4 O15",
"formula_reduced": "Sr5Ta4O15",
"formula_anonymous": "A4B5C15",
"energy": -213.21959322,
"energy_per_atom": -8.8841497175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.91459322,
"band_gap": 2.9673000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 164
},
{
"id": "mp-1099798",
"created_at": "2022-09-04T14:46:59.714244Z",
"structure_string": "Sr20 Ca12 Fe8 Co24 O80\n1.0\n-0.016793 -0.014163 10.810057\n11.226774 0.016009 -0.017449\n-5.582836 15.820553 -5.415556\nSr Ca Fe Co O\n20 12 8 24 80\ndirect\n0.307926 0.059023 0.608026 Sr\n0.303338 0.562000 0.608433 Sr\n0.806016 0.063980 0.609344 Sr\n0.813332 0.561505 0.610225 Sr\n0.194043 0.434895 0.382974 Sr\n0.196681 0.438604 0.895254 Sr\n0.696396 0.436487 0.383625 Sr\n0.694067 0.936512 0.384641 Sr\n0.701461 0.941961 0.894176 Sr\n0.057527 0.294788 0.609239 Sr\n0.060740 0.795949 0.609935 Sr\n0.557458 0.295050 0.609739 Sr\n0.554974 0.803454 0.610321 Sr\n0.445966 0.200995 0.384238 Sr\n0.455263 0.206621 0.894007 Sr\n0.444931 0.699675 0.383232 Sr\n0.446933 0.708574 0.894615 Sr\n0.944228 0.198207 0.383670 Sr\n0.947617 0.202805 0.894396 Sr\n0.945018 0.697719 0.383764 Sr\n0.308690 0.066934 0.107484 Ca\n0.298850 0.566663 0.109258 Ca\n0.805299 0.067168 0.109301 Ca\n0.802653 0.568499 0.108517 Ca\n0.196131 0.931774 0.388715 Ca\n0.199766 0.932094 0.896368 Ca\n0.697634 0.434306 0.896976 Ca\n0.057233 0.289718 0.110208 Ca\n0.051808 0.789479 0.109892 Ca\n0.553473 0.294390 0.108469 Ca\n0.550474 0.793982 0.110825 Ca\n0.949914 0.711163 0.896852 Ca\n0.112742 0.090725 0.756022 Fe\n0.106878 0.595854 0.755114 Fe\n0.612062 0.592254 0.754012 Fe\n0.361101 0.410468 0.753113 Fe\n0.349704 0.907813 0.245306 Fe\n0.359247 0.910415 0.754943 Fe\n0.856990 0.413024 0.756859 Fe\n0.862418 0.907815 0.753377 Fe\n0.011829 0.001759 0.007646 Co\n0.003159 0.997123 0.495981 Co\n0.005084 0.503068 0.004936 Co\n0.004074 0.498770 0.498557 Co\n0.509608 0.002185 0.006451 Co\n0.499250 0.996442 0.492257 Co\n0.508908 0.504524 0.007080 Co\n0.507280 0.503564 0.504383 Co\n0.257437 0.250382 0.003383 Co\n0.253004 0.246938 0.498026 Co\n0.257771 0.753312 0.009462 Co\n0.252495 0.748899 0.497216 Co\n0.764683 0.258104 0.014991 Co\n0.753993 0.248929 0.498624 Co\n0.757715 0.751673 0.004004 Co\n0.756439 0.751903 0.502862 Co\n0.105766 0.087992 0.244262 Co\n0.104875 0.592311 0.243123 Co\n0.607365 0.091224 0.243686 Co\n0.610619 0.099286 0.751938 Co\n0.605221 0.590057 0.242368 Co\n0.355508 0.403248 0.241554 Co\n0.856567 0.404991 0.243613 Co\n0.857983 0.902929 0.243773 Co\n0.128220 0.119141 0.487885 O\n0.128971 0.110121 0.994520 O\n0.125664 0.619916 0.490107 O\n0.118874 0.625226 0.990344 O\n0.622778 0.124375 0.492033 O\n0.637153 0.134090 0.999283 O\n0.631210 0.630228 0.492547 O\n0.621451 0.619156 0.994404 O\n0.126876 0.387686 0.016295 O\n0.130272 0.373564 0.503117 O\n0.142826 0.873248 0.015682 O\n0.127845 0.876601 0.501034 O\n0.641447 0.385007 0.020211 O\n0.625628 0.382984 0.502473 O\n0.634896 0.889364 0.016162 O\n0.630106 0.878171 0.506167 O\n0.369649 0.116022 0.485978 O\n0.385486 0.112457 0.995357 O\n0.380370 0.614993 0.492221 O\n0.368882 0.628294 0.996214 O\n0.876828 0.116609 0.492444 O\n0.880256 0.122459 0.996153 O\n0.874603 0.618119 0.489818 O\n0.875630 0.611017 0.991942 O\n0.390231 0.392393 0.015014 O\n0.375438 0.371447 0.503932 O\n0.389855 0.886919 0.022060 O\n0.376008 0.876091 0.499971 O\n0.878663 0.378424 0.014859 O\n0.880437 0.376439 0.503310 O\n0.895576 0.887002 0.015514 O\n0.876518 0.872235 0.503175 O\n0.095862 0.100320 0.141347 O\n0.089897 0.093190 0.646225 O\n0.085188 0.603032 0.138873 O\n0.079532 0.593486 0.643941 O\n0.591426 0.107960 0.141664 O\n0.579826 0.092687 0.643932 O\n0.589177 0.606004 0.139855 O\n0.584880 0.590671 0.640862 O\n0.434250 0.405756 0.348979 O\n0.450061 0.407925 0.862923 O\n0.438263 0.907763 0.355557 O\n0.448122 0.909953 0.865187 O\n0.934381 0.406603 0.350771 O\n0.943508 0.401953 0.863641 O\n0.937718 0.909588 0.353354 O\n0.951646 0.898692 0.862448 O\n0.336891 0.286912 0.136543 O\n0.331853 0.297981 0.642010 O\n0.335859 0.781992 0.141858 O\n0.330416 0.799870 0.643739 O\n0.847961 0.284844 0.141905 O\n0.832922 0.304771 0.646055 O\n0.842557 0.786792 0.140707 O\n0.834231 0.798128 0.641142 O\n0.183921 0.197523 0.350063 O\n0.195499 0.206544 0.867199 O\n0.181762 0.700559 0.349882 O\n0.196703 0.716157 0.860888 O\n0.684504 0.194074 0.352050 O\n0.688197 0.212010 0.856110 O\n0.682941 0.694144 0.349992 O\n0.701761 0.709735 0.861742 O\n0.422786 0.059525 0.238692 O\n0.431144 0.065445 0.752589 O\n0.423705 0.559901 0.237441 O\n0.432766 0.568791 0.752811 O\n0.924122 0.060082 0.238261 O\n0.933539 0.065495 0.753012 O\n0.923615 0.560317 0.238312 O\n0.930115 0.574762 0.761508 O\n0.175055 0.431797 0.238315 O\n0.183092 0.439500 0.754742 O\n0.170651 0.925910 0.245950 O\n0.181724 0.933778 0.760613 O\n0.675055 0.429078 0.237755 O\n0.678318 0.434642 0.759757 O\n0.675751 0.929786 0.239146 O\n0.686587 0.940821 0.753784 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.647884628152524,
"density_atomic": 0.07499548825269985,
"volume": 1920.1155076794369,
"volume_molar": 8.030004071322521,
"formula_full": "Sr20 Ca12 Fe8 Co24 O80",
"formula_reduced": "Sr5Ca3Fe2(Co3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1007.70560478,
"energy_per_atom": -6.99795558875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.38560478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 1
},
{
"id": "mp-686571",
"created_at": "2022-09-04T14:46:38.801680Z",
"structure_string": "Ca20 P12 Cl2 O48 F2\n1.0\n4.795465 -8.305990 0.000000\n4.795465 8.305990 0.000000\n0.000000 0.000000 13.832718\nCa P Cl O F\n20 12 2 48 2\ndirect\n0.260893 0.994405 0.125181 Ca\n0.242348 0.998047 0.623814 Ca\n0.005595 0.266488 0.125181 Ca\n0.001953 0.244302 0.623814 Ca\n0.333333 0.666667 0.999407 Ca\n0.333333 0.666667 0.501451 Ca\n0.333333 0.666667 0.250080 Ca\n0.333333 0.666667 0.748479 Ca\n0.264647 0.259362 0.373146 Ca\n0.246530 0.244193 0.873547 Ca\n0.733512 0.739107 0.125181 Ca\n0.755698 0.757652 0.623814 Ca\n0.666667 0.333333 0.250267 Ca\n0.666667 0.333333 0.750319 Ca\n0.666667 0.333333 0.996934 Ca\n0.666667 0.333333 0.501164 Ca\n0.994715 0.735353 0.373146 Ca\n0.997663 0.753470 0.873547 Ca\n0.740638 0.005285 0.373146 Ca\n0.755807 0.002337 0.873547 Ca\n0.032747 0.402809 0.376310 P\n0.030410 0.399563 0.874842 P\n0.370062 0.967253 0.376310 P\n0.369153 0.969590 0.874842 P\n0.399702 0.367381 0.124791 P\n0.402203 0.371431 0.625732 P\n0.597191 0.629938 0.376310 P\n0.600437 0.630847 0.874842 P\n0.632619 0.032320 0.124791 P\n0.628569 0.030772 0.625732 P\n0.967680 0.600298 0.124791 P\n0.969228 0.597797 0.625732 P\n0.000000 0.000000 0.439697 Cl\n0.000000 0.000000 0.193816 Cl\n0.264878 0.907921 0.468240 O\n0.257523 0.912946 0.965476 O\n0.258017 0.912542 0.286100 O\n0.257215 0.914316 0.784958 O\n0.152960 0.669271 0.125686 O\n0.154453 0.670122 0.625911 O\n0.124501 0.590779 0.372350 O\n0.121428 0.587665 0.875407 O\n0.087458 0.345475 0.286100 O\n0.085684 0.342900 0.784958 O\n0.092079 0.356957 0.468240 O\n0.087054 0.344576 0.965476 O\n0.466277 0.875499 0.372350 O\n0.466238 0.878572 0.875407 O\n0.516311 0.847040 0.125686 O\n0.515669 0.845547 0.625911 O\n0.330729 0.483689 0.125686 O\n0.329878 0.484331 0.625911 O\n0.409221 0.533723 0.372350 O\n0.412335 0.533762 0.875407 O\n0.334757 0.251127 0.036814 O\n0.349325 0.261578 0.534701 O\n0.358656 0.264430 0.217644 O\n0.345148 0.258631 0.715704 O\n0.654525 0.741983 0.286100 O\n0.643043 0.735122 0.468240 O\n0.657100 0.742785 0.784958 O\n0.655424 0.742477 0.965476 O\n0.587746 0.463589 0.119141 O\n0.590076 0.468397 0.626867 O\n0.667777 0.515083 0.375912 O\n0.671585 0.516773 0.875560 O\n0.484917 0.152693 0.375912 O\n0.483227 0.154812 0.875560 O\n0.536411 0.124156 0.119141 O\n0.531603 0.121679 0.626867 O\n0.916370 0.665243 0.036814 O\n0.905774 0.641344 0.217644 O\n0.912252 0.650675 0.534701 O\n0.913483 0.654852 0.715704 O\n0.875844 0.412254 0.119141 O\n0.878321 0.409924 0.626867 O\n0.847307 0.332223 0.375912 O\n0.845188 0.328415 0.875560 O\n0.748873 0.083630 0.036814 O\n0.735570 0.094226 0.217644 O\n0.741369 0.086517 0.715704 O\n0.738422 0.087748 0.534701 O\n0.000000 0.000000 0.648284 F\n0.000000 0.000000 0.878907 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ca",
"P",
"Cl",
"O",
"F"
],
"chemical_system": "Ca-Cl-F-O-P",
"density": 3.0893602296036793,
"density_atomic": 0.07622889731851773,
"volume": 1101.944314490228,
"volume_molar": 7.900075918502215,
"formula_full": "Ca20 P12 Cl2 O48 F2",
"formula_reduced": "Ca10P6ClO24F",
"formula_anonymous": "ABC6D10E24",
"energy": -632.35757844,
"energy_per_atom": -7.52806641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.22957844,
"band_gap": 5.4126,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 143
},
{
"id": "mp-1247756",
"created_at": "2022-09-04T14:46:41.568846Z",
"structure_string": "Tl2 Sb2 S4\n1.0\n6.780552 0.000000 4.794574\n3.318717 4.152224 9.690348\n-0.071559 0.000000 7.293061\nTl Sb S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.500000 0.000000 Tl\n0.500000 0.000000 0.000000 Sb\n0.250000 0.500000 0.000000 Sb\n0.023449 0.500000 0.453103 S\n0.726551 0.000000 0.546897 S\n0.476551 0.500000 0.546897 S\n0.273449 0.000000 0.453103 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 6.268873361555436,
"density_atomic": 0.03869292396169301,
"volume": 206.75615024391038,
"volume_molar": 15.563932997056709,
"formula_full": "Tl2 Sb2 S4",
"formula_reduced": "TlSbS2",
"formula_anonymous": "ABC2",
"energy": -33.03998964,
"energy_per_atom": -4.129998705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.02798964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.649000Z",
"spacegroup": 141
},
{
"id": "mp-764248",
"created_at": "2022-09-04T14:47:01.883162Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n8.225189 0.000000 0.000000\n0.000000 7.147603 0.000000\n0.000000 3.549062 9.064481\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.637335 0.676669 0.499651 Li\n0.137335 0.323331 0.500349 Li\n0.637328 0.675771 0.001167 Li\n0.137328 0.324229 0.998833 Li\n0.000684 0.729183 0.493325 V\n0.500684 0.270817 0.506675 V\n0.999929 0.727610 0.993550 Cr\n0.499929 0.272390 0.006450 Cr\n0.215403 0.913434 0.687904 P\n0.320221 0.521402 0.689714 P\n0.820221 0.478598 0.310286 P\n0.216869 0.914930 0.185220 P\n0.715403 0.086566 0.312096 P\n0.319398 0.523109 0.187986 P\n0.819398 0.476891 0.812014 P\n0.716869 0.085070 0.814780 P\n0.347655 0.753152 0.670863 O\n0.065030 0.916797 0.592955 O\n0.820334 0.605469 0.646871 O\n0.156012 0.505036 0.621345 O\n0.462848 0.481795 0.602260 O\n0.677568 0.146519 0.651536 O\n0.303216 0.114631 0.627325 O\n0.803216 0.885369 0.372675 O\n0.177568 0.853481 0.348464 O\n0.962848 0.518205 0.397740 O\n0.656012 0.494964 0.378655 O\n0.320334 0.394531 0.353129 O\n0.565030 0.083203 0.407045 O\n0.847655 0.246848 0.329137 O\n0.348775 0.753673 0.170115 O\n0.066531 0.917288 0.091616 O\n0.821871 0.606761 0.145378 O\n0.153795 0.509581 0.119107 O\n0.461744 0.481609 0.101798 O\n0.675420 0.147412 0.149443 O\n0.306454 0.116500 0.125682 O\n0.806454 0.883500 0.874318 O\n0.175420 0.852588 0.850557 O\n0.961744 0.518391 0.898202 O\n0.653795 0.490419 0.880893 O\n0.321871 0.393239 0.854622 O\n0.566531 0.082712 0.908384 O\n0.848775 0.246327 0.829885 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.8960653217186074,
"density_atomic": 0.0825664144112318,
"volume": 532.904332999769,
"volume_molar": 7.293692965769369,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -346.01434856000003,
"energy_per_atom": -7.863962467272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.38034856,
"band_gap": 2.1292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.650000Z",
"spacegroup": 4
},
{
"id": "mp-1202649",
"created_at": "2022-09-04T14:46:39.548902Z",
"structure_string": "H12 Se8 N4 O24\n1.0\n6.293537 0.000000 0.000000\n0.000000 6.602271 0.000000\n0.000000 0.000000 18.792742\nH Se N O\n12 8 4 24\ndirect\n0.490945 0.250156 0.216198 H\n0.509055 0.750156 0.283802 H\n0.009055 0.749844 0.716198 H\n0.990945 0.249844 0.783802 H\n0.734312 0.193321 0.499120 H\n0.265688 0.693321 0.000880 H\n0.765688 0.806679 0.999120 H\n0.234312 0.306679 0.500880 H\n0.838057 0.012498 0.358499 H\n0.161943 0.512498 0.141501 H\n0.661943 0.987502 0.858499 H\n0.338057 0.487502 0.641501 H\n0.970173 0.449899 0.652124 Se\n0.029827 0.949899 0.847876 Se\n0.529827 0.550101 0.152124 Se\n0.470173 0.050101 0.347876 Se\n0.988831 0.451156 0.993263 Se\n0.011169 0.951156 0.506737 Se\n0.511169 0.548844 0.493263 Se\n0.488831 0.048844 0.006737 Se\n0.491745 0.976085 0.671369 N\n0.508255 0.476085 0.828631 N\n0.008255 0.023915 0.171369 N\n0.991745 0.523915 0.328631 N\n0.241117 0.425046 0.677978 O\n0.758884 0.925046 0.822022 O\n0.258883 0.574954 0.177978 O\n0.741116 0.074954 0.322022 O\n0.932108 0.710416 0.669672 O\n0.067892 0.210416 0.830328 O\n0.567892 0.289584 0.169672 O\n0.432108 0.789584 0.330328 O\n0.244908 0.549680 0.976486 O\n0.755092 0.049680 0.523514 O\n0.255092 0.450320 0.476486 O\n0.744908 0.950320 0.023514 O\n0.812942 0.623429 0.961450 O\n0.187058 0.123429 0.538550 O\n0.687058 0.376571 0.461450 O\n0.312942 0.876571 0.038550 O\n0.966509 0.441412 0.082393 O\n0.033491 0.941412 0.417607 O\n0.533491 0.558588 0.582393 O\n0.466509 0.058588 0.917607 O\n0.860092 0.315638 0.717209 O\n0.139908 0.815638 0.782791 O\n0.639908 0.684362 0.217209 O\n0.360092 0.184362 0.282791 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.3047032774152236,
"density_atomic": 0.061469962683868166,
"volume": 780.8691904834498,
"volume_molar": 9.79688370883039,
"formula_full": "H12 Se8 N4 O24",
"formula_reduced": "H3Se2NO6",
"formula_anonymous": "AB2C3D6",
"energy": -246.0961574,
"energy_per_atom": -5.127003279166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.60815740000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5711987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.651000Z",
"spacegroup": 19
},
{
"id": "mp-568940",
"created_at": "2022-09-04T14:46:55.303449Z",
"structure_string": "Y1 Ni2 P2\n1.0\n-1.943526 1.943526 4.705890\n1.943526 -1.943526 4.705890\n1.943526 1.943526 -4.705890\nY Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.376697 0.376697 0.000000 P\n0.623303 0.623303 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Ni",
"P"
],
"chemical_system": "Ni-P-Y",
"density": 6.26455818284492,
"density_atomic": 0.07032140381279957,
"volume": 71.10210730875545,
"volume_molar": 8.563737970919004,
"formula_full": "Y1 Ni2 P2",
"formula_reduced": "Y(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -33.89789796,
"energy_per_atom": -6.779579592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.89789796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.654000Z",
"spacegroup": 139
}
]
}