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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10371",
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"results": [
{
"id": "mp-677731",
"created_at": "2022-09-04T14:42:13.647237Z",
"structure_string": "Rb2 Na1 Nb6 P3 O24\n1.0\n6.779485 5.254050 0.000000\n-6.779485 5.254050 0.000000\n0.000000 3.498857 7.830928\nRb Na Nb P O\n2 1 6 3 24\ndirect\n0.894779 0.588314 0.799630 Rb\n0.411686 0.105221 0.200370 Rb\n0.999504 0.000496 0.000000 Na\n0.656394 0.853422 0.463480 Nb\n0.344863 0.464730 0.851306 Nb\n0.535270 0.655137 0.148694 Nb\n0.146578 0.343606 0.536520 Nb\n0.853191 0.536154 0.344658 Nb\n0.463846 0.146809 0.655342 Nb\n0.228543 0.771457 0.000000 P\n0.999351 0.228571 0.228663 P\n0.771429 0.000649 0.771337 P\n0.261273 0.943662 0.861179 O\n0.525310 0.000484 0.523869 O\n0.739348 0.860234 0.942715 O\n0.788793 0.919694 0.628780 O\n0.210217 0.628106 0.920512 O\n0.056338 0.738727 0.138821 O\n0.570748 0.814449 0.289618 O\n0.371894 0.789783 0.079488 O\n0.500473 0.652587 0.652879 O\n0.812976 0.709192 0.430041 O\n0.185551 0.429252 0.710382 O\n0.347413 0.499527 0.347121 O\n0.710343 0.570956 0.185261 O\n0.475736 0.524264 0.000000 O\n0.429044 0.289657 0.814739 O\n0.999516 0.474690 0.476131 O\n0.652637 0.347363 0.500000 O\n0.080306 0.211207 0.371220 O\n0.290808 0.187024 0.569959 O\n0.139766 0.260652 0.057285 O\n0.920486 0.372238 0.210424 O\n0.627762 0.079514 0.789576 O\n0.943549 0.139622 0.738435 O\n0.860378 0.056451 0.261565 O\n",
"nsites": 36,
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"elements": [
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"Na",
"Nb",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P-Rb",
"density": 3.6560236720236707,
"density_atomic": 0.06453099604694941,
"volume": 557.871444814028,
"volume_molar": 9.332167685151802,
"formula_full": "Rb2 Na1 Nb6 P3 O24",
"formula_reduced": "Rb2NaNb6(PO8)3",
"formula_anonymous": "AB2C3D6E24",
"energy": -304.60076679,
"energy_per_atom": -8.461132410833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.11276679,
"band_gap": 1.9757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.159000Z",
"spacegroup": 5
},
{
"id": "mp-23871",
"created_at": "2022-09-04T14:42:13.814658Z",
"structure_string": "Cs1 Mn1 P3 H1 O10\n1.0\n4.390624 4.566757 0.000000\n-4.390624 4.566757 0.000000\n0.000000 2.609832 6.067845\nCs Mn P H O\n1 1 3 1 10\ndirect\n0.001105 0.998895 0.500000 Cs\n0.335917 0.664083 0.000000 Mn\n0.435246 0.564754 0.500000 P\n0.442485 0.203735 0.892996 P\n0.796265 0.557515 0.107004 P\n0.751403 0.248597 0.000000 H\n0.411883 0.717212 0.641839 O\n0.282788 0.588117 0.358161 O\n0.691825 0.197233 0.861413 O\n0.802767 0.308175 0.138587 O\n0.019537 0.680317 0.023324 O\n0.319683 0.980463 0.976676 O\n0.653624 0.674318 0.958336 O\n0.410058 0.309571 0.648635 O\n0.690429 0.589942 0.351365 O\n0.325682 0.346376 0.041664 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-Mn-O-P",
"density": 3.0146956324435146,
"density_atomic": 0.06575387601574739,
"volume": 243.33166300596727,
"volume_molar": 9.158609537417622,
"formula_full": "Cs1 Mn1 P3 H1 O10",
"formula_reduced": "CsMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -118.97089279,
"energy_per_atom": -7.435680799375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -110.43289279,
"band_gap": 0.7102,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9997014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.614000Z",
"spacegroup": 5
},
{
"id": "mp-771262",
"created_at": "2022-09-04T14:42:14.061943Z",
"structure_string": "Li5 Ti2 Mn5 O12\n1.0\n4.588060 2.647952 0.000000\n-4.588060 2.647952 0.000000\n0.000000 1.709733 9.916846\nLi Ti Mn O\n5 2 5 12\ndirect\n0.843361 0.663095 0.756626 Li\n0.664413 0.844363 0.242745 Li\n0.336905 0.156639 0.243374 Li\n0.155637 0.335587 0.757255 Li\n0.084758 0.915242 0.000000 Li\n0.757206 0.242794 0.000000 Ti\n0.252717 0.747283 0.500000 Ti\n0.919717 0.080283 0.500000 Mn\n0.003725 0.514758 0.242055 Mn\n0.485242 0.996275 0.757945 Mn\n0.581532 0.418468 0.500000 Mn\n0.424683 0.575317 0.000000 Mn\n0.012225 0.212569 0.120828 O\n0.787431 0.987775 0.879172 O\n0.902444 0.403365 0.615190 O\n0.596635 0.097556 0.384810 O\n0.700240 0.517957 0.116489 O\n0.482043 0.299760 0.883511 O\n0.515199 0.711749 0.619844 O\n0.288251 0.484801 0.380156 O\n0.402395 0.889026 0.111719 O\n0.110974 0.597605 0.888281 O\n0.208894 0.016626 0.620969 O\n0.983374 0.791106 0.379031 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.114996084081288,
"density_atomic": 0.09960209652122663,
"volume": 240.95878338148492,
"volume_molar": 6.046198795340212,
"formula_full": "Li5 Ti2 Mn5 O12",
"formula_reduced": "Li5Ti2Mn5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -189.76182957,
"energy_per_atom": -7.90674289875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.17782957,
"band_gap": 0.1138999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9945726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.802000Z",
"spacegroup": 5
},
{
"id": "mp-1228558",
"created_at": "2022-09-04T14:42:13.942639Z",
"structure_string": "Al1 Si5 C2 O12\n1.0\n6.455472 4.600287 0.000000\n-6.455472 4.600287 0.000000\n0.000000 4.552167 6.419330\nAl Si C O\n1 5 2 12\ndirect\n0.751855 0.248145 0.500000 Al\n0.494866 0.246582 0.250339 Si\n0.499676 0.746853 0.749857 Si\n0.753418 0.505134 0.749661 Si\n0.253147 0.500324 0.250143 Si\n0.248964 0.751036 0.500000 Si\n0.979647 0.019822 0.084908 C\n0.980178 0.020353 0.915092 C\n0.347817 0.998367 0.351407 O\n0.354106 0.707619 0.644609 O\n0.645317 0.986214 0.656150 O\n0.637263 0.290312 0.350190 O\n0.001633 0.652183 0.648593 O\n0.292381 0.645894 0.355391 O\n0.013786 0.354683 0.343850 O\n0.709688 0.362737 0.649810 O\n0.648318 0.647691 0.704144 O\n0.352309 0.351682 0.295856 O\n0.644839 0.355161 0.000000 O\n0.355793 0.644207 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Si",
"C",
"O"
],
"chemical_system": "Al-C-O-Si",
"density": 1.6699170619650816,
"density_atomic": 0.052456265535047134,
"volume": 381.2699931267044,
"volume_molar": 11.480307830866233,
"formula_full": "Al1 Si5 C2 O12",
"formula_reduced": "AlSi5(CO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -156.12633424,
"energy_per_atom": -7.806316712,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -147.88233424,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0246258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.396000Z",
"spacegroup": 5
},
{
"id": "mp-1221089",
"created_at": "2022-09-04T14:42:14.180721Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n4.425105 4.849260 0.000000\n-4.425105 4.849260 0.000000\n0.000000 1.590380 5.076192\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.299541 0.700459 0.500000 Na\n0.699083 0.300917 0.000000 Ca\n0.909987 0.090013 0.500000 Mg\n0.098776 0.901224 0.000000 Al\n0.805788 0.622616 0.471006 Si\n0.377384 0.194212 0.528994 Si\n0.195754 0.384471 0.017735 Si\n0.615529 0.804246 0.982265 Si\n0.893564 0.388046 0.561063 O\n0.611954 0.106436 0.438937 O\n0.105038 0.622209 0.947980 O\n0.377791 0.894962 0.052020 O\n0.973079 0.807840 0.361246 O\n0.192160 0.026921 0.638754 O\n0.034094 0.193508 0.096958 O\n0.806492 0.965906 0.903042 O\n0.656789 0.629628 0.250844 O\n0.370372 0.343211 0.749156 O\n0.334312 0.357486 0.250378 O\n0.642514 0.665688 0.749622 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 3.191344397950569,
"density_atomic": 0.09180427588407969,
"volume": 217.8547764513038,
"volume_molar": 6.559760645140424,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -154.76291923,
"energy_per_atom": -7.7381459615,
"energy_above_hull": null,
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"energy_uncorrected": -146.51891923,
"band_gap": 5.0296,
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"total_magnetization": 0.0034814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.426000Z",
"spacegroup": 5
},
{
"id": "mp-753431",
"created_at": "2022-09-04T14:42:14.565471Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n2.494492 5.594780 0.000000\n-2.494492 5.594780 0.000000\n0.000000 2.311808 6.474040\nLi Mn O F\n2 4 4 6\ndirect\n0.492352 0.513673 0.750943 Li\n0.486327 0.507648 0.249057 Li\n0.786304 0.843363 0.612123 Mn\n0.838431 0.787948 0.113099 Mn\n0.156637 0.213696 0.387877 Mn\n0.212052 0.161569 0.886901 Mn\n0.984030 0.624368 0.377123 O\n0.621042 0.982816 0.878769 O\n0.375632 0.015970 0.622877 O\n0.017184 0.378958 0.121231 O\n0.216885 0.783115 0.000000 F\n0.586763 0.173898 0.194667 F\n0.172592 0.587306 0.693837 F\n0.826102 0.413237 0.805333 F\n0.412694 0.827408 0.306163 F\n0.787271 0.212729 0.500000 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.782486467287602,
"density_atomic": 0.08854203094369123,
"volume": 180.70513889810462,
"volume_molar": 6.801448640623358,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -112.51849663,
"energy_per_atom": -7.032406039375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.463000Z",
"spacegroup": 5
},
{
"id": "mp-675164",
"created_at": "2022-09-04T14:42:15.099687Z",
"structure_string": "La12 Cu10 O31\n1.0\n5.819174 3.336329 0.000000\n-5.819174 3.336329 0.000000\n0.000000 0.041868 20.684097\nLa Cu O\n12 10 31\ndirect\n0.999706 0.999698 0.128965 La\n0.986112 0.000006 0.386336 La\n0.999994 0.013888 0.613664 La\n0.000302 0.000294 0.871035 La\n0.665925 0.333069 0.129709 La\n0.665121 0.328998 0.617450 La\n0.671002 0.334879 0.382550 La\n0.666931 0.334075 0.870291 La\n0.333114 0.667172 0.870989 La\n0.333154 0.649831 0.382512 La\n0.350169 0.666846 0.617488 La\n0.332828 0.666886 0.129011 La\n0.159342 0.329975 0.255626 Cu\n0.170543 0.334673 0.744092 Cu\n0.166384 0.332984 0.000013 Cu\n0.665327 0.829457 0.255908 Cu\n0.667016 0.833616 0.999987 Cu\n0.670025 0.840658 0.744374 Cu\n0.161182 0.838818 0.500000 Cu\n0.166380 0.833620 0.000000 Cu\n0.170660 0.839906 0.256424 Cu\n0.160094 0.829340 0.743576 Cu\n0.007490 0.992510 0.500000 O\n0.000945 0.999055 0.000000 O\n0.667144 0.000241 0.327670 O\n0.648405 0.006125 0.574207 O\n0.668932 0.001982 0.076131 O\n0.995037 0.332415 0.180043 O\n0.997635 0.998792 0.254215 O\n0.001208 0.002365 0.745785 O\n0.325445 0.323642 0.327176 O\n0.338613 0.337313 0.819667 O\n0.357158 0.342806 0.577866 O\n0.334479 0.334522 0.076159 O\n0.004658 0.676090 0.328367 O\n0.993875 0.351595 0.425793 O\n0.998018 0.331068 0.923869 O\n0.999759 0.332856 0.672330 O\n0.662687 0.661387 0.180333 O\n0.676358 0.674555 0.672824 O\n0.657194 0.642842 0.422134 O\n0.665478 0.665521 0.923841 O\n0.332201 0.667799 0.000000 O\n0.330658 0.665960 0.256038 O\n0.334040 0.669342 0.743962 O\n0.667585 0.004963 0.819957 O\n0.013361 0.660454 0.568229 O\n0.995791 0.662321 0.819764 O\n0.999648 0.667248 0.076651 O\n0.337679 0.004209 0.180236 O\n0.323910 0.995342 0.671633 O\n0.339546 0.986639 0.431771 O\n0.332752 0.000352 0.923349 O\n",
"nsites": 53,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 5.785590446912043,
"density_atomic": 0.06599014679039569,
"volume": 803.1502061715933,
"volume_molar": 9.125818099978028,
"formula_full": "La12 Cu10 O31",
"formula_reduced": "La12Cu10O31",
"formula_anonymous": "A10B12C31",
"energy": -388.44703864,
"energy_per_atom": -7.329189408301887,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:43.735000Z",
"spacegroup": 5
},
{
"id": "mp-551176",
"created_at": "2022-09-04T14:42:15.030583Z",
"structure_string": "Rb4 C1 O4\n1.0\n2.987078 5.722074 0.000000\n-2.987078 5.722074 0.000000\n0.000000 2.705951 5.479631\nRb C O\n4 1 4\ndirect\n0.151292 0.551578 0.460970 Rb\n0.840744 0.437503 0.117776 Rb\n0.562497 0.159256 0.882224 Rb\n0.448422 0.848708 0.539030 Rb\n0.071356 0.928644 0.000000 C\n0.846736 0.986441 0.203666 O\n0.126806 0.709912 0.932175 O\n0.290088 0.873194 0.067825 O\n0.013559 0.153264 0.796334 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 3.7044080648025064,
"density_atomic": 0.04804643473964696,
"volume": 187.3187895994576,
"volume_molar": 12.534001310675086,
"formula_full": "Rb4 C1 O4",
"formula_reduced": "Rb4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.01493597,
"energy_per_atom": -5.223881774444445,
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"updated_at": "2021-11-28T01:35:37.592000Z",
"spacegroup": 5
},
{
"id": "mp-861554",
"created_at": "2022-09-04T14:42:15.266445Z",
"structure_string": "Li20 Mn4 Si8 O32\n1.0\n-0.101477 -0.000042 6.349596\n0.000087 15.224959 -0.000098\n-7.267586 -0.000042 0.114927\nLi Mn Si O\n20 4 8 32\ndirect\n0.750004 0.347235 0.000016 Li\n0.750002 0.597169 0.500005 Li\n0.750001 0.847238 0.000004 Li\n0.750001 0.097182 0.499993 Li\n0.250006 0.164183 0.000012 Li\n0.250000 0.414244 0.500002 Li\n0.249999 0.664178 0.000002 Li\n0.250004 0.914243 0.500001 Li\n0.250003 0.341951 0.000007 Li\n0.250003 0.591916 0.500005 Li\n0.250003 0.841949 0.000005 Li\n0.249996 0.091921 0.500001 Li\n0.492279 0.245392 0.314682 Li\n0.492280 0.495396 0.814720 Li\n0.492260 0.745398 0.314708 Li\n0.492265 0.995399 0.814723 Li\n0.007749 0.245402 0.685293 Li\n0.007724 0.495396 0.185288 Li\n0.007741 0.745397 0.685303 Li\n0.007737 0.995402 0.185290 Li\n0.749991 0.659981 0.000011 Mn\n0.750014 0.909918 0.500006 Mn\n0.750020 0.159973 0.999875 Mn\n0.750004 0.409879 0.500011 Mn\n0.009898 0.246385 0.327001 Si\n0.009888 0.496392 0.827048 Si\n0.009908 0.746387 0.327038 Si\n0.009886 0.996387 0.827042 Si\n0.490065 0.246385 0.672962 Si\n0.490115 0.496390 0.172953 Si\n0.490090 0.746387 0.672969 Si\n0.490126 0.996394 0.172961 Si\n0.801332 0.248513 0.189922 O\n0.801295 0.498476 0.689995 O\n0.801359 0.748533 0.189913 O\n0.801292 0.998495 0.690035 O\n0.698638 0.248530 0.810049 O\n0.698712 0.498475 0.310008 O\n0.698646 0.748531 0.810091 O\n0.698728 0.998493 0.309997 O\n0.223904 0.251973 0.200985 O\n0.223891 0.501973 0.700995 O\n0.223903 0.751975 0.200990 O\n0.223884 0.001970 0.700990 O\n0.276086 0.251975 0.799019 O\n0.276113 0.501972 0.299003 O\n0.276098 0.751976 0.799013 O\n0.276119 0.001972 0.299012 O\n0.509438 0.086329 0.031964 O\n0.509393 0.336291 0.531958 O\n0.509437 0.586329 0.031964 O\n0.509409 0.836302 0.531959 O\n0.990582 0.086316 0.968045 O\n0.990599 0.336292 0.468034 O\n0.990559 0.586329 0.968039 O\n0.990596 0.836302 0.468044 O\n0.501774 0.414780 0.030187 O\n0.501786 0.664786 0.530207 O\n0.501740 0.914764 0.030246 O\n0.501747 0.164765 0.530258 O\n0.998236 0.414776 0.969803 O\n0.998214 0.664786 0.469795 O\n0.998245 0.914770 0.969779 O\n0.998185 0.164789 0.469762 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
"density": 2.5892534506513645,
"density_atomic": 0.09111656546747668,
"volume": 702.3969754747206,
"volume_molar": 6.6092710245422435,
"formula_full": "Li20 Mn4 Si8 O32",
"formula_reduced": "Li5Mn(SiO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -445.30522202,
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"energy_uncorrected": -416.64922202,
"band_gap": 0.5485999999999999,
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"is_magnetic": true,
"total_magnetization": 0.0004284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.667000Z",
"spacegroup": 5
},
{
"id": "mp-697210",
"created_at": "2022-09-04T14:42:15.579467Z",
"structure_string": "Ca11 Y1 Al15 Cr4 Si1 O48\n1.0\n6.083309 8.601852 0.000000\n-6.083309 8.601852 0.000000\n0.000000 8.591209 8.628249\nCa Y Al Cr Si O\n11 1 15 4 1 48\ndirect\n0.747900 0.748779 0.378395 Ca\n0.873108 0.372456 0.126418 Ca\n0.627544 0.126892 0.873582 Ca\n0.749678 0.747890 0.877851 Ca\n0.377205 0.622795 0.500000 Ca\n0.624758 0.375242 0.000000 Ca\n0.372725 0.873081 0.627981 Ca\n0.251221 0.252100 0.621605 Ca\n0.126919 0.627275 0.372019 Ca\n0.252110 0.250322 0.122149 Ca\n0.122590 0.877410 0.000000 Ca\n0.877499 0.122501 0.500000 Y\n0.001272 0.002031 0.249432 Al\n0.872454 0.372118 0.626822 Al\n0.750553 0.751246 0.121269 Al\n0.622396 0.377604 0.500000 Al\n0.752012 0.751122 0.620574 Al\n0.627882 0.127546 0.373178 Al\n0.499877 0.499872 0.250124 Al\n0.371745 0.873647 0.127311 Al\n0.377940 0.622060 0.000000 Al\n0.248754 0.249447 0.878731 Al\n0.248878 0.247988 0.379426 Al\n0.500128 0.500123 0.749876 Al\n0.123103 0.876897 0.500000 Al\n0.126353 0.628255 0.872689 Al\n0.997969 0.998728 0.750568 Al\n0.497897 0.996963 0.254569 Cr\n0.003037 0.502103 0.745431 Cr\n0.498112 0.998752 0.751787 Cr\n0.001248 0.501888 0.248213 Cr\n0.876165 0.123835 0.000000 Si\n0.901859 0.805432 0.427710 O\n0.982924 0.920666 0.648663 O\n0.886268 0.181724 0.661714 O\n0.924205 0.511176 0.427138 O\n0.911529 0.997157 0.143415 O\n0.898034 0.691012 0.174095 O\n0.822105 0.380807 0.354789 O\n0.584354 0.516023 0.552847 O\n0.619193 0.177895 0.645211 O\n0.696908 0.901209 0.669489 O\n0.691514 0.113870 0.053861 O\n0.987948 0.573550 0.864279 O\n0.818276 0.113732 0.338286 O\n0.802915 0.901970 0.930187 O\n0.601259 0.810305 0.261899 O\n0.681492 0.387721 0.764523 O\n0.696056 0.596786 0.138582 O\n0.886130 0.308486 0.946139 O\n0.483977 0.415646 0.447153 O\n0.597233 0.696596 0.638240 O\n0.488824 0.075795 0.572862 O\n0.612279 0.318508 0.235477 O\n0.426450 0.012052 0.135721 O\n0.811301 0.599400 0.761381 O\n0.189695 0.398741 0.738101 O\n0.576811 0.987920 0.364023 O\n0.387776 0.682131 0.264444 O\n0.510738 0.924322 0.927229 O\n0.403214 0.303944 0.861418 O\n0.516027 0.583931 0.053239 O\n0.114841 0.678308 0.558244 O\n0.303404 0.402767 0.361760 O\n0.317869 0.612224 0.735556 O\n0.400600 0.188699 0.238619 O\n0.194568 0.098141 0.572290 O\n0.180361 0.889242 0.164926 O\n0.012080 0.423189 0.635977 O\n0.321692 0.885159 0.441756 O\n0.308988 0.101966 0.825905 O\n0.386730 0.820962 0.851613 O\n0.416069 0.483973 0.946761 O\n0.179038 0.613270 0.148387 O\n0.098791 0.303092 0.330511 O\n0.079334 0.017076 0.351337 O\n0.075678 0.489262 0.072771 O\n0.110758 0.819639 0.835074 O\n0.002843 0.088471 0.856585 O\n0.098030 0.197085 0.069813 O\n",
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"elements": [
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"Y",
"Al",
"Cr",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cr-O-Si-Y",
"density": 3.5648123517647234,
"density_atomic": 0.08859423831516905,
"volume": 902.9932591711492,
"volume_molar": 6.797440640074778,
"formula_full": "Ca11 Y1 Al15 Cr4 Si1 O48",
"formula_reduced": "Ca11YAl15Cr4SiO48",
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"energy": -614.19082053,
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"updated_at": "2021-11-28T01:35:37.635000Z",
"spacegroup": 5
},
{
"id": "mp-561075",
"created_at": "2022-09-04T14:42:15.581951Z",
"structure_string": "Na2 Cd1 Sn1 S4\n1.0\n5.249161 4.501790 0.000000\n-5.249161 4.501790 0.000000\n0.000000 4.475480 4.667744\nNa Cd Sn S\n2 1 1 4\ndirect\n0.523980 0.476020 0.500000 Na\n0.777702 0.222298 0.000000 Na\n0.011244 0.988756 0.500000 Cd\n0.261340 0.738660 0.000000 Sn\n0.924135 0.652775 0.971949 S\n0.613265 0.845940 0.559654 S\n0.154060 0.386735 0.440346 S\n0.347225 0.075865 0.028051 S\n",
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"Sn",
"S"
],
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"density": 3.0512543749756422,
"density_atomic": 0.036264177884299635,
"volume": 220.60337409340676,
"volume_molar": 16.606307136517913,
"formula_full": "Na2 Cd1 Sn1 S4",
"formula_reduced": "Na2CdSnS4",
"formula_anonymous": "ABC2D4",
"energy": -32.41515741,
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"updated_at": "2021-11-28T01:35:44.892000Z",
"spacegroup": 5
},
{
"id": "mp-25317",
"created_at": "2022-09-04T14:42:16.191307Z",
"structure_string": "Li3 Cu2 O4\n1.0\n4.731106 2.340147 0.000000\n-4.731106 2.340147 0.000000\n0.000000 1.304411 4.518217\nLi Cu O\n3 2 4\ndirect\n0.462950 0.537050 0.500000 Li\n0.965506 0.034494 0.000000 Li\n0.041394 0.958606 0.500000 Li\n0.744840 0.255160 0.500000 Cu\n0.251354 0.748646 0.000000 Cu\n0.644847 0.879572 0.734737 O\n0.350637 0.124957 0.730874 O\n0.875043 0.649363 0.269126 O\n0.120428 0.355153 0.265263 O\n",
"nsites": 9,
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"Cu",
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],
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"density": 3.5172478985735394,
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"volume": 100.0467300435354,
"volume_molar": 6.6943943433321245,
"formula_full": "Li3 Cu2 O4",
"formula_reduced": "Li3(CuO2)2",
"formula_anonymous": "A2B3C4",
"energy": -47.80231364,
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"updated_at": "2021-11-28T01:35:37.635000Z",
"spacegroup": 5
}
]
}