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=95",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=93",
"results": [
{
"id": "mp-1186163",
"created_at": "2022-09-04T14:39:41.843654Z",
"structure_string": "Np3 As1\n1.0\n-2.135863 2.135863 4.186993\n2.135863 -2.135863 4.186993\n2.135863 2.135863 -4.186993\nNp As\n3 1\ndirect\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Np",
"As"
],
"chemical_system": "As-Np",
"density": 17.08123671998797,
"density_atomic": 0.05235413400939555,
"volume": 76.40275358737009,
"volume_molar": 11.50270341386844,
"formula_full": "Np3 As1",
"formula_reduced": "Np3As",
"formula_anonymous": "AB3",
"energy": -43.60064678,
"energy_per_atom": -10.900161695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.60064678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2342638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.897000Z",
"spacegroup": 139
},
{
"id": "mp-607454",
"created_at": "2022-09-04T14:39:41.849406Z",
"structure_string": "Al4 C12 N12 Cl24\n1.0\n-7.458953 0.000000 0.000000\n0.484419 9.921084 0.000000\n-0.028403 -4.788542 -15.723557\nAl C N Cl\n4 12 12 24\ndirect\n0.552065 0.826059 0.586254 Al\n0.946311 0.170180 0.147777 Al\n0.447935 0.173941 0.413746 Al\n0.053689 0.829820 0.852223 Al\n0.498701 0.296593 0.605347 C\n0.761857 0.297875 0.534997 C\n0.738240 0.675233 0.061269 C\n0.260619 0.299612 0.070135 C\n0.261760 0.324767 0.938731 C\n0.237651 0.683122 0.325796 C\n0.501299 0.703407 0.394653 C\n0.998003 0.295344 0.998877 C\n0.238143 0.702125 0.465003 C\n0.001997 0.704656 0.001123 C\n0.739381 0.700388 0.929865 C\n0.762349 0.316878 0.674204 C\n0.583550 0.318749 0.678947 N\n0.419598 0.732830 0.472122 N\n0.580402 0.267170 0.527878 N\n0.079378 0.266566 0.065900 N\n0.082054 0.322489 0.934137 N\n0.917946 0.677511 0.065863 N\n0.857464 0.320139 0.605615 N\n0.142536 0.679861 0.394385 N\n0.355775 0.326681 0.008241 N\n0.644225 0.673319 0.991759 N\n0.416450 0.681251 0.321053 N\n0.920622 0.733434 0.934100 N\n0.767256 0.960490 0.562629 Cl\n0.631381 0.687882 0.837796 Cl\n0.368619 0.312118 0.162204 Cl\n0.622449 0.669092 0.148820 Cl\n0.125368 0.036926 0.184199 Cl\n0.377551 0.330908 0.851180 Cl\n0.377367 0.960100 0.672301 Cl\n0.228029 0.696089 0.000260 Cl\n0.635031 0.644862 0.619197 Cl\n0.274550 0.312171 0.608365 Cl\n0.622633 0.039900 0.327699 Cl\n0.364969 0.355138 0.380803 Cl\n0.733831 0.033844 0.075650 Cl\n0.121885 0.684017 0.237359 Cl\n0.725450 0.687829 0.391635 Cl\n0.232744 0.039510 0.437371 Cl\n0.130711 0.686703 0.552390 Cl\n0.878115 0.315983 0.762641 Cl\n0.862678 0.351872 0.242331 Cl\n0.869289 0.313297 0.447610 Cl\n0.266169 0.966156 0.924350 Cl\n0.771971 0.303911 0.999740 Cl\n0.874632 0.963074 0.815801 Cl\n0.137322 0.648128 0.757669 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Al",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-N",
"density": 1.813882820501972,
"density_atomic": 0.04469053429839734,
"volume": 1163.5573576453032,
"volume_molar": 13.475204211680152,
"formula_full": "Al4 C12 N12 Cl24",
"formula_reduced": "AlC3(NCl2)3",
"formula_anonymous": "AB3C3D6",
"energy": -312.26772669,
"energy_per_atom": -6.005148590192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.19972669,
"band_gap": 2.5682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.294000Z",
"spacegroup": 2
},
{
"id": "mp-1520593",
"created_at": "2022-09-04T14:39:41.849524Z",
"structure_string": "Ba1 Tb2 Dy1 O6\n1.0\n0.000000 0.000000 4.372192\n4.303068 -4.269916 0.000000\n4.303068 4.269916 0.000000\nBa Tb Dy O\n1 2 1 6\ndirect\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 -0.000000 Tb\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.351241 0.648759 O\n0.000000 0.648759 0.351241 O\n0.000000 0.821834 0.821834 O\n-0.000000 0.178166 0.178166 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Dy",
"O"
],
"chemical_system": "Ba-Dy-O-Tb",
"density": 7.376023164813188,
"density_atomic": 0.06224052373888322,
"volume": 160.66702847734473,
"volume_molar": 9.675594609814983,
"formula_full": "Ba1 Tb2 Dy1 O6",
"formula_reduced": "BaTb2DyO6",
"formula_anonymous": "ABC2D6",
"energy": -77.97056883,
"energy_per_atom": -7.797056883000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.84856883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2352503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.456000Z",
"spacegroup": 65
},
{
"id": "mp-1225296",
"created_at": "2022-09-04T14:39:41.850898Z",
"structure_string": "Gd1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.878419\n-4.278797 4.233898 2.439209\n-4.278797 -4.233898 -2.439209\nGd Ti Fe C\n1 1 11 1\ndirect\n0.008131 0.991869 0.008131 Gd\n0.633711 0.366289 0.633711 Ti\n0.725880 0.774120 0.225880 Fe\n0.276623 0.223377 0.776623 Fe\n0.497475 0.781647 0.776596 Fe\n0.497475 0.223404 0.218353 Fe\n0.499970 0.997628 0.498827 Fe\n0.001229 0.997628 0.498827 Fe\n0.499970 0.501173 0.002372 Fe\n0.001229 0.501173 0.002372 Fe\n0.357276 0.642724 0.357276 Fe\n0.999789 0.359099 0.358676 Fe\n0.999789 0.641324 0.640901 Fe\n0.501455 0.998545 0.001455 C\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Gd",
"Ti",
"Fe",
"C"
],
"chemical_system": "C-Fe-Gd-Ti",
"density": 7.810877150799338,
"density_atomic": 0.07920577865917236,
"volume": 176.7547802319186,
"volume_molar": 7.603158332567709,
"formula_full": "Gd1 Ti1 Fe11 C1",
"formula_reduced": "GdTiFe11C",
"formula_anonymous": "ABCD11",
"energy": -125.37371873,
"energy_per_atom": -8.955265623571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.37371873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.7849385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.503000Z",
"spacegroup": 44
},
{
"id": "mp-1101562",
"created_at": "2022-09-04T14:39:41.860783Z",
"structure_string": "Cr2 P10 O30\n1.0\n12.187372 0.000000 -0.598765\n0.000000 10.452572 0.000000\n0.088299 0.000000 5.031910\nCr P O\n2 10 30\ndirect\n0.997122 0.001752 0.003811 Cr\n0.497122 0.998248 0.503812 Cr\n0.747080 0.988329 0.754714 P\n0.848521 0.557879 0.436281 P\n0.080529 0.166673 0.516840 P\n0.152010 0.443021 0.566406 P\n0.247080 0.011671 0.254715 P\n0.348522 0.442121 0.936282 P\n0.414995 0.164577 0.991590 P\n0.580529 0.833327 0.016839 P\n0.652010 0.556979 0.066406 P\n0.914995 0.835423 0.491590 P\n0.692038 0.479730 0.807821 O\n0.998603 0.887060 0.688651 O\n0.996554 0.116551 0.318828 O\n0.055778 0.154276 0.805942 O\n0.078237 0.527007 0.708409 O\n0.104411 0.313099 0.444108 O\n0.192038 0.520270 0.307821 O\n0.152942 0.942764 0.118784 O\n0.199778 0.106616 0.475468 O\n0.250272 0.385754 0.750800 O\n0.294710 0.108822 0.038234 O\n0.340891 0.940762 0.387389 O\n0.308383 0.520825 0.192751 O\n0.394709 0.312087 0.061196 O\n0.438268 0.150168 0.702088 O\n0.423413 0.524789 0.794558 O\n0.496554 0.883449 0.818827 O\n0.498603 0.112940 0.188653 O\n0.555778 0.845724 0.305943 O\n0.938267 0.849832 0.202089 O\n0.604412 0.686901 0.944109 O\n0.923412 0.475211 0.294557 O\n0.652942 0.057236 0.618784 O\n0.699778 0.893384 0.975468 O\n0.750272 0.614246 0.250801 O\n0.794709 0.891178 0.538235 O\n0.840891 0.059238 0.887388 O\n0.808383 0.479175 0.692751 O\n0.894709 0.687913 0.561196 O\n0.578237 0.472992 0.208408 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.3131630443824203,
"density_atomic": 0.06546496445290739,
"volume": 641.5645429734091,
"volume_molar": 9.199028534311758,
"formula_full": "Cr2 P10 O30",
"formula_reduced": "Cr(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -314.68642387,
"energy_per_atom": -7.4925339016666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.73842387,
"band_gap": 2.4761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0014948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.693000Z",
"spacegroup": 7
},
{
"id": "mp-1111717",
"created_at": "2022-09-04T14:39:41.876110Z",
"structure_string": "Rb2 In1 Au1 Br6\n1.0\n0.000000 5.559991 5.559991\n5.559991 0.000000 5.559991\n5.559991 5.559991 0.000000\nRb In Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Au\n0.752134 0.247866 0.247866 Br\n0.247866 0.247866 0.752134 Br\n0.247866 0.752134 0.752134 Br\n0.247866 0.752134 0.247866 Br\n0.752134 0.247866 0.752134 Br\n0.752134 0.752134 0.247866 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Au",
"Br"
],
"chemical_system": "Au-Br-In-Rb",
"density": 4.647688236804031,
"density_atomic": 0.029090269090746315,
"volume": 343.75756266830217,
"volume_molar": 20.70156429703037,
"formula_full": "Rb2 In1 Au1 Br6",
"formula_reduced": "Rb2InAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.204090019999995,
"energy_per_atom": -3.1204090019999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.00009002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.444000Z",
"spacegroup": 225
},
{
"id": "mp-1026733",
"created_at": "2022-09-04T14:39:42.733839Z",
"structure_string": "Mg14 W1 C1\n1.0\n6.165992 -0.949975 0.000000\n-3.905698 6.764866 0.000000\n0.000000 0.000000 9.141813\nMg W C\n14 1 1\ndirect\n0.289385 0.394692 0.625000 Mg\n0.196675 0.848337 0.625000 Mg\n0.810311 0.385659 0.125000 Mg\n0.732203 0.339936 0.625000 Mg\n0.810311 0.924651 0.125000 Mg\n0.732203 0.892266 0.625000 Mg\n0.297874 0.106836 0.338599 Mg\n0.297874 0.106836 0.911401 Mg\n0.297874 0.691040 0.338599 Mg\n0.297874 0.691040 0.911401 Mg\n0.883550 0.191775 0.372442 Mg\n0.883550 0.191775 0.877558 Mg\n0.731241 0.615621 0.373764 Mg\n0.731241 0.615621 0.876236 Mg\n0.309477 0.404738 0.125000 W\n0.698356 0.599178 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"W",
"C"
],
"chemical_system": "C-Mg-W",
"density": 2.562567056045639,
"density_atomic": 0.046055717001872644,
"volume": 347.4052960536785,
"volume_molar": 13.07577246002953,
"formula_full": "Mg14 W1 C1",
"formula_reduced": "Mg14WC",
"formula_anonymous": "ABC14",
"energy": -41.47577823,
"energy_per_atom": -2.592236139375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.47577823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.878000Z",
"spacegroup": 38
},
{
"id": "mp-1260708",
"created_at": "2022-09-04T14:39:41.853014Z",
"structure_string": "Ca4 Mn4 Si8 O28\n1.0\n3.831895 8.679402 0.000000\n-3.831895 8.679402 0.000000\n0.000000 5.863158 8.218763\nCa Mn Si O\n4 4 8 28\ndirect\n0.154690 0.241671 0.067630 Ca\n0.758329 0.845310 0.432370 Ca\n0.241671 0.154690 0.567630 Ca\n0.845310 0.758329 0.932370 Ca\n0.788333 0.211667 0.750000 Mn\n0.211667 0.788333 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.527982 0.129037 0.694755 Si\n0.129037 0.527982 0.194755 Si\n0.546814 0.195498 0.100161 Si\n0.195498 0.546814 0.600161 Si\n0.870963 0.472018 0.805245 Si\n0.453186 0.804502 0.899839 Si\n0.804502 0.453186 0.399839 Si\n0.472018 0.870963 0.305245 Si\n0.912136 0.263142 0.339273 O\n0.968644 0.897762 0.409453 O\n0.448682 0.676778 0.087933 O\n0.897762 0.968644 0.909453 O\n0.261186 0.912332 0.322825 O\n0.036128 0.499500 0.627171 O\n0.676778 0.448682 0.587933 O\n0.087668 0.738814 0.177175 O\n0.963872 0.500500 0.372829 O\n0.663668 0.652338 0.274586 O\n0.031356 0.102238 0.590547 O\n0.738814 0.087668 0.677175 O\n0.500500 0.963872 0.872829 O\n0.263142 0.912136 0.839273 O\n0.652338 0.663668 0.774586 O\n0.912332 0.261186 0.822825 O\n0.913405 0.468959 0.939427 O\n0.336332 0.347662 0.725414 O\n0.531041 0.086595 0.560573 O\n0.347662 0.336332 0.225414 O\n0.499500 0.036128 0.127171 O\n0.102238 0.031356 0.090547 O\n0.468959 0.913405 0.439427 O\n0.551318 0.323222 0.912067 O\n0.086595 0.531041 0.060573 O\n0.323222 0.551318 0.412067 O\n0.736858 0.087864 0.160727 O\n0.087864 0.736858 0.660727 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.197619688178236,
"density_atomic": 0.08048460549315975,
"volume": 546.6883974940957,
"volume_molar": 7.482351094473354,
"formula_full": "Ca4 Mn4 Si8 O28",
"formula_reduced": "CaMnSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -352.53493931,
"energy_per_atom": -8.012157711590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.62693931,
"band_gap": 0.7001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0013348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.180000Z",
"spacegroup": 15
},
{
"id": "mp-1183863",
"created_at": "2022-09-04T14:39:41.860717Z",
"structure_string": "Ce2 Pm6\n1.0\n3.669424 -6.355629 0.000000\n3.669424 6.355629 0.000000\n0.000000 0.000000 5.982921\nCe Pm\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.166877 0.333754 0.250000 Pm\n0.666246 0.833123 0.250000 Pm\n0.166877 0.833123 0.250000 Pm\n0.833123 0.666246 0.750000 Pm\n0.333754 0.166877 0.750000 Pm\n0.833123 0.166877 0.750000 Pm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Pm"
],
"chemical_system": "Ce-Pm",
"density": 6.844391511471545,
"density_atomic": 0.028667530802742282,
"volume": 279.0613553377515,
"volume_molar": 21.006834531503962,
"formula_full": "Ce2 Pm6",
"formula_reduced": "CePm3",
"formula_anonymous": "AB3",
"energy": -39.61517832,
"energy_per_atom": -4.95189729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.61517832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6566956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.329000Z",
"spacegroup": 194
},
{
"id": "mp-17637",
"created_at": "2022-09-04T14:39:41.862719Z",
"structure_string": "U4 S4 O24\n1.0\n6.018579 0.000000 0.000000\n0.000000 6.826819 0.000000\n0.000000 2.974630 12.619828\nU S O\n4 4 24\ndirect\n0.253473 0.321784 0.839291 U\n0.753473 0.678216 0.660709 U\n0.746527 0.678216 0.160709 U\n0.246527 0.321784 0.339291 U\n0.958231 0.214846 0.606147 S\n0.458231 0.785154 0.893853 S\n0.041769 0.785154 0.393853 S\n0.541769 0.214846 0.106147 S\n0.996677 0.246613 0.906091 O\n0.496677 0.753387 0.593909 O\n0.003323 0.753387 0.093909 O\n0.503323 0.246613 0.406091 O\n0.014223 0.590167 0.731018 O\n0.514223 0.409833 0.768982 O\n0.985777 0.409833 0.268982 O\n0.485777 0.590167 0.231018 O\n0.207044 0.620212 0.400837 O\n0.707044 0.379788 0.099163 O\n0.792956 0.379788 0.599163 O\n0.292956 0.620212 0.900837 O\n0.054839 0.225410 0.500129 O\n0.554839 0.774590 0.999871 O\n0.945161 0.774590 0.499871 O\n0.445161 0.225410 0.000129 O\n0.155012 0.980407 0.356612 O\n0.655012 0.019593 0.143388 O\n0.844988 0.019593 0.643388 O\n0.344988 0.980407 0.856612 O\n0.361216 0.235376 0.181016 O\n0.861216 0.764624 0.318984 O\n0.638784 0.764624 0.818984 O\n0.138784 0.235376 0.681016 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"S",
"O"
],
"chemical_system": "O-S-U",
"density": 4.689553909889594,
"density_atomic": 0.06171406996644741,
"volume": 518.5203312210278,
"volume_molar": 9.758132567296412,
"formula_full": "U4 S4 O24",
"formula_reduced": "USO6",
"formula_anonymous": "ABC6",
"energy": -268.03417727,
"energy_per_atom": -8.3760680396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.54617727,
"band_gap": 1.9501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.794000Z",
"spacegroup": 14
},
{
"id": "mp-11649",
"created_at": "2022-09-04T14:39:41.873133Z",
"structure_string": "Ca12 Si4 O4\n1.0\n6.677873 0.000000 0.000000\n0.000000 6.696441 0.000000\n0.000000 0.000000 9.456963\nCa Si O\n12 4 4\ndirect\n0.230460 0.769582 0.979383 Ca\n0.730460 0.730418 0.520617 Ca\n0.269540 0.269582 0.020617 Ca\n0.769540 0.230418 0.479383 Ca\n0.230460 0.769582 0.520617 Ca\n0.730460 0.730418 0.979383 Ca\n0.269540 0.269582 0.479383 Ca\n0.769540 0.230418 0.020617 Ca\n0.502908 0.040409 0.750000 Ca\n0.002908 0.459591 0.750000 Ca\n0.997092 0.540409 0.250000 Ca\n0.497092 0.959591 0.250000 Ca\n0.990601 0.998626 0.750000 Si\n0.490601 0.501374 0.750000 Si\n0.509399 0.498626 0.250000 Si\n0.009399 0.001374 0.250000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.5808497137002386,
"density_atomic": 0.04729291719236072,
"volume": 422.8963064099295,
"volume_molar": 12.733705420423426,
"formula_full": "Ca12 Si4 O4",
"formula_reduced": "Ca3SiO",
"formula_anonymous": "ABC3",
"energy": -97.5224876,
"energy_per_atom": -4.87612438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.0584876,
"band_gap": 0.1866000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.602000Z",
"spacegroup": 62
},
{
"id": "mp-1212332",
"created_at": "2022-09-04T14:39:41.880222Z",
"structure_string": "In1 Sb2\n1.0\n15.710309 0.000000 0.000000\n0.000000 16.547481 0.000000\n0.000000 0.000000 16.636454\nIn Sb\n1 2\ndirect\n0.500000 0.000000 0.500000 In\n0.500000 0.837010 0.500000 Sb\n0.500000 0.162990 0.500000 Sb\n",
"nsites": 3,
"nelements": 2,
"elements": [
"In",
"Sb"
],
"chemical_system": "In-Sb",
"density": 0.13758293859148263,
"density_atomic": 0.0006936555620604051,
"volume": 4324.913060725596,
"volume_molar": 868.1745075483988,
"formula_full": "In1 Sb2",
"formula_reduced": "InSb2",
"formula_anonymous": "AB2",
"energy": -7.0361136900000005,
"energy_per_atom": -2.34537123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.65211369,
"band_gap": 0.0026999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9927222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.181000Z",
"spacegroup": 47
}
]
}