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=volume_molar&page=1750",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=1748",
"results": [
{
"id": "mp-774701",
"created_at": "2022-09-04T14:48:09.173106Z",
"structure_string": "Li4 Cr3 Co2 Sn3 O16\n1.0\n6.102336 0.012780 -0.001529\n-3.040149 5.259843 0.007984\n-0.002197 0.012827 9.678163\nLi Cr Co Sn O\n4 3 2 3 16\ndirect\n0.347725 0.674369 0.889878 Li\n0.966314 0.983439 0.992149 Li\n0.974072 0.989464 0.501187 Li\n0.676070 0.337188 0.398420 Li\n0.661320 0.830623 0.215936 Cr\n0.832851 0.663027 0.711122 Cr\n0.833192 0.176154 0.714374 Cr\n0.334046 0.663799 0.495156 Co\n0.672132 0.337357 0.987660 Co\n0.171258 0.831848 0.214160 Sn\n0.171724 0.338666 0.213344 Sn\n0.339019 0.170627 0.714182 Sn\n0.146167 0.826947 0.600076 O\n0.039957 0.518358 0.346245 O\n0.348131 0.674673 0.097643 O\n0.987995 0.993438 0.317611 O\n0.987938 0.994797 0.809890 O\n0.147668 0.321061 0.599139 O\n0.497633 0.963259 0.337450 O\n0.498323 0.530202 0.335854 O\n0.317957 0.158567 0.090329 O\n0.674763 0.834332 0.615587 O\n0.541020 0.494484 0.839208 O\n0.538614 0.044505 0.838088 O\n0.677988 0.339996 0.602835 O\n0.826134 0.673964 0.102688 O\n0.964223 0.482200 0.825148 O\n0.825768 0.152955 0.102481 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Cr-Li-O-Sn",
"density": 4.878484173995437,
"density_atomic": 0.0900267619325333,
"volume": 311.01862822727537,
"volume_molar": 6.689278422024148,
"formula_full": "Li4 Cr3 Co2 Sn3 O16",
"formula_reduced": "Li4Cr3Co2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.17183184,
"energy_per_atom": -7.041851137142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.90683184,
"band_gap": 0.0867,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.293000Z",
"spacegroup": 8
},
{
"id": "mp-6392",
"created_at": "2022-09-04T14:41:54.841291Z",
"structure_string": "Na12 Be12 P12 O48\n1.0\n7.897673 0.000000 0.000000\n0.000000 8.230028 0.000000\n0.000000 8.208391 14.355209\nNa Be P O\n12 12 12 48\ndirect\n0.967910 0.297115 0.931232 Na\n0.467910 0.702885 0.568768 Na\n0.032090 0.702885 0.068768 Na\n0.532090 0.297115 0.431232 Na\n0.528127 0.357293 0.912323 Na\n0.028127 0.642707 0.587677 Na\n0.471873 0.642707 0.087677 Na\n0.971873 0.357293 0.412323 Na\n0.000429 0.001917 0.750598 Na\n0.500429 0.998083 0.749402 Na\n0.999571 0.998083 0.249402 Na\n0.499571 0.001917 0.250598 Na\n0.831505 0.658958 0.909399 Be\n0.331505 0.341042 0.590601 Be\n0.168495 0.341042 0.090601 Be\n0.668495 0.658958 0.409399 Be\n0.331376 0.982936 0.919053 Be\n0.831376 0.017064 0.580947 Be\n0.668624 0.017064 0.080947 Be\n0.168624 0.982936 0.419053 Be\n0.831482 0.320405 0.759123 Be\n0.331482 0.679595 0.740877 Be\n0.168518 0.679595 0.240877 Be\n0.668518 0.320405 0.259123 Be\n0.210444 0.659645 0.908827 P\n0.710444 0.340355 0.591173 P\n0.789556 0.340355 0.091173 P\n0.289556 0.659645 0.408827 P\n0.709344 0.975590 0.918929 P\n0.209344 0.024410 0.581071 P\n0.290656 0.024410 0.081071 P\n0.790656 0.975590 0.418929 P\n0.213489 0.318347 0.762116 P\n0.713489 0.681653 0.737884 P\n0.786511 0.681653 0.237884 P\n0.286511 0.318347 0.262116 P\n0.027499 0.618429 0.890808 O\n0.527499 0.381571 0.609192 O\n0.972501 0.381571 0.109192 O\n0.472501 0.618429 0.390808 O\n0.525490 0.900974 0.935496 O\n0.025490 0.099026 0.564504 O\n0.474510 0.099026 0.064504 O\n0.974510 0.900974 0.435496 O\n0.028384 0.278628 0.797929 O\n0.528384 0.721372 0.702071 O\n0.971616 0.721372 0.202071 O\n0.471616 0.278628 0.297929 O\n0.333257 0.606979 0.852410 O\n0.833257 0.393021 0.647590 O\n0.666743 0.393021 0.147590 O\n0.166743 0.606979 0.352410 O\n0.831161 0.807951 0.947693 O\n0.331161 0.192049 0.552307 O\n0.168839 0.192049 0.052307 O\n0.668839 0.807951 0.447693 O\n0.333111 0.208302 0.846429 O\n0.833111 0.791698 0.653571 O\n0.666889 0.791698 0.153571 O\n0.166889 0.208302 0.346429 O\n0.746655 0.456465 0.985531 O\n0.246655 0.543535 0.514469 O\n0.253345 0.543535 0.014469 O\n0.753345 0.456465 0.485531 O\n0.748350 0.069332 0.978571 O\n0.248350 0.930668 0.521429 O\n0.251650 0.930668 0.021429 O\n0.751650 0.069332 0.478571 O\n0.751226 0.469219 0.786713 O\n0.251226 0.530781 0.713287 O\n0.248774 0.530781 0.213287 O\n0.748774 0.469219 0.286713 O\n0.225244 0.871131 0.876934 O\n0.725244 0.128869 0.623066 O\n0.774756 0.128869 0.123066 O\n0.274756 0.871131 0.376934 O\n0.732276 0.120258 0.814355 O\n0.232276 0.879742 0.685645 O\n0.267724 0.879742 0.185645 O\n0.767724 0.120258 0.314355 O\n0.733313 0.748968 0.810012 O\n0.233313 0.251032 0.689988 O\n0.266687 0.251032 0.189988 O\n0.766687 0.748968 0.310012 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Be",
"P",
"O"
],
"chemical_system": "Be-Na-O-P",
"density": 2.711644892700945,
"density_atomic": 0.0900262801146967,
"volume": 933.06087836775,
"volume_molar": 6.689314222833129,
"formula_full": "Na12 Be12 P12 O48",
"formula_reduced": "NaBePO4",
"formula_anonymous": "ABCD4",
"energy": -603.86092829,
"energy_per_atom": -7.1888205748809515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.88492829,
"band_gap": 5.8139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.853000Z",
"spacegroup": 14
},
{
"id": "mp-21495",
"created_at": "2022-09-04T14:45:57.654864Z",
"structure_string": "Cr4 Fe4 P4\n1.0\n3.533995 0.000000 0.000000\n0.000000 5.753510 0.000000\n0.000000 0.000000 6.555665\nCr Fe P\n4 4 4\ndirect\n0.750000 0.976279 0.170114 Cr\n0.250000 0.023721 0.829886 Cr\n0.750000 0.476279 0.329886 Cr\n0.250000 0.523721 0.670114 Cr\n0.250000 0.644193 0.061870 Fe\n0.750000 0.355807 0.938130 Fe\n0.250000 0.144193 0.438130 Fe\n0.750000 0.855807 0.561870 Fe\n0.250000 0.265317 0.123226 P\n0.750000 0.734683 0.876774 P\n0.250000 0.765317 0.376774 P\n0.750000 0.234683 0.623226 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"P"
],
"chemical_system": "Cr-Fe-P",
"density": 6.9171867170505585,
"density_atomic": 0.09002553074110237,
"volume": 133.29552073966545,
"volume_molar": 6.689369904764705,
"formula_full": "Cr4 Fe4 P4",
"formula_reduced": "CrFeP",
"formula_anonymous": "ABC",
"energy": -100.84119915,
"energy_per_atom": -8.4034332625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.84119915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9095514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.970000Z",
"spacegroup": 62
},
{
"id": "mp-849609",
"created_at": "2022-09-04T14:48:29.210778Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n12.714078 0.000000 0.000000\n0.000000 8.268851 0.000000\n0.000000 4.116349 7.184833\nLi Mn B O\n8 12 12 36\ndirect\n0.500000 0.703013 0.277987 Li\n0.000000 0.699946 0.277201 Li\n0.500000 0.279282 0.021862 Li\n0.748449 0.279785 0.018219 Li\n0.251551 0.279785 0.018219 Li\n0.751211 0.021617 0.700267 Li\n0.000000 0.017050 0.701015 Li\n0.248789 0.021617 0.700267 Li\n0.375153 0.980838 0.382678 Mn\n0.624847 0.980838 0.382678 Mn\n0.874468 0.988733 0.360229 Mn\n0.125532 0.988733 0.360229 Mn\n0.374439 0.370613 0.631452 Mn\n0.625561 0.370613 0.631452 Mn\n0.874640 0.379457 0.639103 Mn\n0.125360 0.379457 0.639103 Mn\n0.875171 0.630464 0.996731 Mn\n0.375956 0.649732 0.989922 Mn\n0.624044 0.649732 0.989922 Mn\n0.124829 0.630464 0.996731 Mn\n0.874619 0.000577 0.991686 B\n0.374025 0.006238 0.002464 B\n0.625975 0.006238 0.002464 B\n0.125381 0.000577 0.991686 B\n0.250079 0.327409 0.337688 B\n0.000000 0.334814 0.336720 B\n0.749921 0.327409 0.337688 B\n0.500000 0.332291 0.324400 B\n0.750264 0.669390 0.673554 B\n0.500000 0.657723 0.668870 B\n0.000000 0.669563 0.660325 B\n0.249736 0.669390 0.673554 B\n0.615611 0.816028 0.102458 O\n0.114597 0.809584 0.093546 O\n0.384389 0.816028 0.102458 O\n0.885403 0.809584 0.093546 O\n0.500000 0.776540 0.473874 O\n0.000000 0.784713 0.466871 O\n0.744404 0.784981 0.483917 O\n0.255596 0.784981 0.483917 O\n0.500000 0.449531 0.133757 O\n0.250791 0.441371 0.146707 O\n0.749209 0.441371 0.146707 O\n0.000000 0.459020 0.147037 O\n0.861366 0.100564 0.081742 O\n0.377630 0.111760 0.091918 O\n0.622370 0.111760 0.091918 O\n0.138634 0.100564 0.081742 O\n0.246784 0.395078 0.460137 O\n0.000000 0.411780 0.453008 O\n0.753216 0.395078 0.460137 O\n0.500000 0.409405 0.439434 O\n0.500000 0.731486 0.783182 O\n0.753777 0.745160 0.791717 O\n0.246223 0.745160 0.791717 O\n0.000000 0.744070 0.777357 O\n0.500000 0.464311 0.740540 O\n0.752678 0.476947 0.748537 O\n0.000000 0.477883 0.733693 O\n0.247322 0.476947 0.748537 O\n0.500000 0.140963 0.392899 O\n0.000000 0.144549 0.410236 O\n0.252551 0.134317 0.413864 O\n0.747449 0.134317 0.413864 O\n0.359904 0.095439 0.812084 O\n0.640096 0.095439 0.812084 O\n0.877273 0.089892 0.797468 O\n0.122727 0.089892 0.797468 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1227849142176227,
"density_atomic": 0.09002480656300631,
"volume": 755.3473603123863,
"volume_molar": 6.689423715434747,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -548.7383537000001,
"energy_per_atom": -8.069681672058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.9903537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.374000Z",
"spacegroup": 6
},
{
"id": "mp-1019319",
"created_at": "2022-09-04T14:47:15.969597Z",
"structure_string": "Tc3 N3\n1.0\n4.054436 0.000000 0.000000\n0.000000 4.054436 0.000000\n0.000000 0.000000 4.054436\nTc N\n3 3\ndirect\n0.500000 0.500000 0.000000 Tc\n0.500000 0.000000 0.500000 Tc\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tc",
"N"
],
"chemical_system": "N-Tc",
"density": 8.37188021883471,
"density_atomic": 0.09002433090360691,
"volume": 66.64864864615843,
"volume_molar": 6.689459060182492,
"formula_full": "Tc3 N3",
"formula_reduced": "TcN",
"formula_anonymous": "AB",
"energy": -57.12817247,
"energy_per_atom": -9.521362078333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.04517247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.539000Z",
"spacegroup": 221
},
{
"id": "mp-976809",
"created_at": "2022-09-04T14:45:12.505247Z",
"structure_string": "Ni3 S1\n1.0\n-1.743040 1.743040 3.656167\n1.743040 -1.743040 3.656167\n1.743040 1.743040 -3.656167\nNi S\n3 1\ndirect\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 7.778838851853417,
"density_atomic": 0.09002419951342963,
"volume": 44.432497279837385,
"volume_molar": 6.689468823437446,
"formula_full": "Ni3 S1",
"formula_reduced": "Ni3S",
"formula_anonymous": "AB3",
"energy": -21.39270851,
"energy_per_atom": -5.3481771275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.88970851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0653902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.719000Z",
"spacegroup": 139
},
{
"id": "mp-29981",
"created_at": "2022-09-04T14:47:07.079972Z",
"structure_string": "Nb7 B4 C4\n1.0\n-1.578308 1.619283 16.298942\n1.578308 -1.619283 16.298942\n1.578308 1.619283 -16.298942\nNb B C\n7 4 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.081690 0.581690 0.500000 Nb\n0.918310 0.418310 0.500000 Nb\n0.214346 0.714346 0.500000 Nb\n0.785654 0.285654 0.500000 Nb\n0.647870 0.147870 0.500000 Nb\n0.352130 0.852130 0.500000 Nb\n0.471608 0.471608 0.000000 B\n0.443171 0.943171 0.500000 B\n0.556829 0.056829 0.500000 B\n0.528392 0.528392 0.000000 B\n0.715308 0.215308 0.500000 C\n0.852799 0.352799 0.500000 C\n0.284692 0.784692 0.500000 C\n0.147201 0.647201 0.500000 C\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"B",
"C"
],
"chemical_system": "B-C-Nb",
"density": 7.391002034178809,
"density_atomic": 0.09002379960253985,
"volume": 166.6226049803035,
"volume_molar": 6.689498539928431,
"formula_full": "Nb7 B4 C4",
"formula_reduced": "Nb7(BC)4",
"formula_anonymous": "A4B4C7",
"energy": -143.7471889,
"energy_per_atom": -9.583145926666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.7471889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0602249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.597000Z",
"spacegroup": 71
},
{
"id": "mp-1246676",
"created_at": "2022-09-04T14:39:13.628340Z",
"structure_string": "Mg6 Al4 N8\n1.0\n6.184802 0.223748 0.063579\n-4.480770 5.725884 0.000000\n-0.031106 -0.024342 5.490208\nMg Al N\n6 4 8\ndirect\n0.224711 0.987655 0.968741 Mg\n0.775289 0.762944 0.531259 Mg\n0.775289 0.012345 0.031259 Mg\n0.224711 0.237056 0.468741 Mg\n0.000000 0.597934 0.750000 Mg\n0.000000 0.402066 0.250000 Mg\n0.620350 0.186231 0.606643 Al\n0.379650 0.565881 0.893357 Al\n0.379650 0.813769 0.393357 Al\n0.620350 0.434119 0.106643 Al\n0.240655 0.957071 0.566160 N\n0.759345 0.716416 0.933840 N\n0.759345 0.042929 0.433840 N\n0.240655 0.283584 0.066160 N\n0.717228 0.267354 0.933055 N\n0.282772 0.550126 0.566945 N\n0.282772 0.732646 0.066945 N\n0.717228 0.449874 0.433055 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Al",
"N"
],
"chemical_system": "Al-Mg-N",
"density": 3.0379695511903817,
"density_atomic": 0.0900225980489404,
"volume": 199.94979471948116,
"volume_molar": 6.689587826299001,
"formula_full": "Mg6 Al4 N8",
"formula_reduced": "Mg3(AlN2)2",
"formula_anonymous": "A2B3C4",
"energy": -111.12651336,
"energy_per_atom": -6.1736951866666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.23851336,
"band_gap": 2.6572999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.610000Z",
"spacegroup": 15
},
{
"id": "mp-772662",
"created_at": "2022-09-04T14:41:35.728751Z",
"structure_string": "Mn2 H8 S4 O20\n1.0\n12.986160 0.000000 0.000000\n0.000000 5.150592 0.000000\n0.000000 1.343602 5.646650\nMn H S O\n2 8 4 20\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.303480 0.497881 0.083785 H\n0.196520 0.997881 0.083785 H\n0.360462 0.318391 0.317417 H\n0.139538 0.818391 0.317417 H\n0.860462 0.181609 0.682583 H\n0.639538 0.681609 0.682583 H\n0.803480 0.002119 0.916215 H\n0.696520 0.502119 0.916215 H\n0.881994 0.435732 0.218743 S\n0.618006 0.935732 0.218743 S\n0.381994 0.064268 0.781257 S\n0.118006 0.564268 0.781257 S\n0.317860 0.006749 0.992399 O\n0.182140 0.506749 0.992399 O\n0.539785 0.159666 0.210908 O\n0.369881 0.472546 0.174620 O\n0.944211 0.180303 0.236417 O\n0.960215 0.659666 0.210908 O\n0.130119 0.972546 0.174620 O\n0.555789 0.680303 0.236417 O\n0.826910 0.398396 0.443352 O\n0.326910 0.101604 0.556648 O\n0.673090 0.898396 0.443352 O\n0.173090 0.601604 0.556648 O\n0.444211 0.319697 0.763583 O\n0.869881 0.027454 0.825380 O\n0.039785 0.340334 0.789092 O\n0.055789 0.819697 0.763583 O\n0.630119 0.527454 0.825380 O\n0.460215 0.840334 0.789092 O\n0.817860 0.493251 0.007601 O\n0.682140 0.993251 0.007601 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.4893197859535463,
"density_atomic": 0.09002230924777052,
"volume": 377.6841572284155,
"volume_molar": 6.6896092872102635,
"formula_full": "Mn2 H8 S4 O20",
"formula_reduced": "MnH4(SO5)2",
"formula_anonymous": "AB2C4D10",
"energy": -214.95770028,
"energy_per_atom": -6.322285302352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.88170028,
"band_gap": 0.2487,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.581000Z",
"spacegroup": 14
},
{
"id": "mp-1218224",
"created_at": "2022-09-04T14:40:22.088636Z",
"structure_string": "Sr1 La1 Co2 O6\n1.0\n0.000000 3.815404 3.815404\n3.815404 0.000000 3.815404\n3.815404 3.815404 0.000000\nSr La Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.583142297865815,
"density_atomic": 0.09002194921035843,
"volume": 111.08401992754612,
"volume_molar": 6.689636041903277,
"formula_full": "Sr1 La1 Co2 O6",
"formula_reduced": "SrLa(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -72.52051919,
"energy_per_atom": -7.252051919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.12251919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5379932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.443000Z",
"spacegroup": 225
},
{
"id": "mp-1033108",
"created_at": "2022-09-04T14:41:53.363680Z",
"structure_string": "Y1 Mg6 Al1 O8\n1.0\n8.803019 -0.000000 0.000000\n0.000000 4.493353 0.000000\n0.000000 0.000000 4.493353\nY Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237560 -0.000000 0.500000 Mg\n0.762440 0.000000 0.500000 Mg\n0.237560 0.500000 0.000000 Mg\n0.762440 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Al\n0.238009 0.000000 0.000000 O\n0.761991 -0.000000 -0.000000 O\n0.248281 0.500000 0.500000 O\n0.751719 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Y",
"density": 3.6410011518451673,
"density_atomic": 0.09002171176488849,
"volume": 177.7349006847095,
"volume_molar": 6.689653686799631,
"formula_full": "Y1 Mg6 Al1 O8",
"formula_reduced": "YMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -103.10531433,
"energy_per_atom": -6.444082145625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.60931433,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.618000Z",
"spacegroup": 123
},
{
"id": "mp-698295",
"created_at": "2022-09-04T14:45:37.370745Z",
"structure_string": "Co1 H14 C10 N8 O2\n1.0\n3.713152 6.882692 0.000000\n-3.713152 6.882692 0.000000\n0.000000 3.268967 7.606585\nCo H C N O\n1 14 10 8 2\ndirect\n0.000000 0.000000 0.500000 Co\n0.504907 0.264645 0.823351 H\n0.264645 0.504907 0.823351 H\n0.495093 0.735355 0.176649 H\n0.735355 0.495093 0.176649 H\n0.229777 0.229777 0.233135 H\n0.770223 0.770223 0.766865 H\n0.246735 0.246735 0.721686 H\n0.753265 0.753265 0.278314 H\n0.255810 0.016620 0.873660 H\n0.016620 0.255810 0.873660 H\n0.744190 0.983380 0.126340 H\n0.983380 0.744190 0.126340 H\n0.381555 0.381555 0.013654 H\n0.618445 0.618445 0.986346 H\n0.765839 0.460495 0.581027 C\n0.460495 0.765839 0.581027 C\n0.234161 0.539505 0.418973 C\n0.539505 0.234161 0.418973 C\n0.182887 0.182887 0.151628 C\n0.817113 0.817113 0.848372 C\n0.186261 0.186261 0.855622 C\n0.813739 0.813739 0.144378 C\n0.354438 0.354438 0.905484 C\n0.645562 0.645562 0.094516 C\n0.894055 0.302030 0.533709 N\n0.302030 0.894055 0.533709 N\n0.105945 0.697970 0.466291 N\n0.697970 0.105945 0.466291 N\n0.632217 0.632217 0.639977 N\n0.367783 0.367783 0.360023 N\n0.239033 0.239033 0.978114 N\n0.760967 0.760967 0.021886 N\n0.083363 0.083363 0.220051 O\n0.916637 0.916637 0.779949 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.4401930747626204,
"density_atomic": 0.09002171097644576,
"volume": 388.7950986530102,
"volume_molar": 6.689653745390039,
"formula_full": "Co1 H14 C10 N8 O2",
"formula_reduced": "CoH14C10(N4O)2",
"formula_anonymous": "AB2C8D10E14",
"energy": -231.25089393,
"energy_per_atom": -6.607168398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.35089393,
"band_gap": 2.2936,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0166155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.069000Z",
"spacegroup": 12
}
]
}