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=-energy_above_hull&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12162",
"results": [
{
"id": "mp-1227858",
"created_at": "2022-09-04T14:47:39.983800Z",
"structure_string": "Ca24 Al8 Fe16 O60\n1.0\n5.442769 0.000000 0.000000\n0.002446 15.696908 0.000000\n0.007298 6.237431 15.963085\nCa Al Fe O\n24 8 16 60\ndirect\n0.984977 0.892091 0.213577 Ca\n0.985044 0.893569 0.544239 Ca\n0.983716 0.893130 0.880941 Ca\n0.486305 0.607385 0.454319 Ca\n0.483561 0.605697 0.787875 Ca\n0.486583 0.607117 0.121481 Ca\n0.011186 0.389886 0.358873 Ca\n0.011440 0.388896 0.692243 Ca\n0.011564 0.389675 0.026281 Ca\n0.511999 0.110244 0.307200 Ca\n0.511521 0.111032 0.640725 Ca\n0.512069 0.110218 0.974175 Ca\n0.011402 0.111125 0.451463 Ca\n0.011476 0.110186 0.786077 Ca\n0.011272 0.110230 0.118842 Ca\n0.511915 0.389653 0.214366 Ca\n0.512140 0.389858 0.547335 Ca\n0.511508 0.388988 0.881387 Ca\n0.984982 0.607928 0.308275 Ca\n0.985031 0.606438 0.639970 Ca\n0.983708 0.606837 0.976372 Ca\n0.486276 0.892657 0.359206 Ca\n0.483588 0.894300 0.691681 Ca\n0.486571 0.892870 0.026234 Ca\n0.943574 0.749999 0.439795 Al\n0.943949 0.750029 0.106601 Al\n0.555127 0.249970 0.109394 Al\n0.555130 0.249967 0.775939 Al\n0.555052 0.250056 0.442506 Al\n0.054627 0.250001 0.224409 Al\n0.054726 0.249789 0.891137 Al\n0.054761 0.250208 0.557498 Al\n0.500686 0.004660 0.498699 Fe\n0.501085 0.003938 0.832420 Fe\n0.500604 0.003691 0.165841 Fe\n0.000826 0.498651 0.500315 Fe\n0.001004 0.495590 0.834570 Fe\n0.000843 0.498767 0.167491 Fe\n0.500623 0.496287 0.334998 Fe\n0.500682 0.495339 0.668505 Fe\n0.501089 0.495996 0.001743 Fe\n0.000754 0.001456 0.332697 Fe\n0.001022 0.004498 0.664887 Fe\n0.000889 0.001208 0.000014 Fe\n0.442768 0.749975 0.893519 Fe\n0.442850 0.750000 0.558362 Fe\n0.442509 0.750007 0.224651 Fe\n0.943040 0.750009 0.772753 Fe\n0.752582 0.019682 0.576185 O\n0.752422 0.018519 0.910828 O\n0.752121 0.017554 0.244041 O\n0.251149 0.483030 0.422849 O\n0.252427 0.479459 0.757158 O\n0.251442 0.482943 0.089884 O\n0.249735 0.513119 0.246633 O\n0.249462 0.513175 0.579582 O\n0.249778 0.512164 0.913527 O\n0.749547 0.986908 0.087447 O\n0.749154 0.987189 0.420077 O\n0.749844 0.987685 0.753406 O\n0.249741 0.986900 0.088716 O\n0.249446 0.986847 0.421700 O\n0.249715 0.987835 0.754942 O\n0.749536 0.513069 0.245383 O\n0.749170 0.512807 0.578193 O\n0.749757 0.512296 0.911899 O\n0.752160 0.482476 0.422390 O\n0.752589 0.480321 0.756006 O\n0.752421 0.481431 0.089863 O\n0.252441 0.020543 0.576754 O\n0.251452 0.017043 0.911853 O\n0.251156 0.016974 0.244879 O\n0.088418 0.749999 0.202045 O\n0.088663 0.750003 0.535177 O\n0.085332 0.749983 0.876481 O\n0.612676 0.750001 0.124948 O\n0.612439 0.750018 0.458431 O\n0.585516 0.749996 0.789831 O\n0.883319 0.250243 0.466562 O\n0.883456 0.249915 0.800170 O\n0.883439 0.249874 0.133488 O\n0.383397 0.250225 0.533167 O\n0.383348 0.249755 0.866782 O\n0.383323 0.249996 0.200119 O\n0.520261 0.859280 0.238838 O\n0.520770 0.860072 0.571501 O\n0.526222 0.859794 0.905839 O\n0.019166 0.645734 0.427614 O\n0.026385 0.640062 0.760242 O\n0.019612 0.645249 0.095244 O\n0.490197 0.353040 0.358471 O\n0.490595 0.352180 0.691174 O\n0.490257 0.352501 0.025419 O\n0.990280 0.147054 0.308233 O\n0.990461 0.148009 0.641967 O\n0.990328 0.147040 0.975437 O\n0.490621 0.147961 0.425889 O\n0.490265 0.147269 0.760491 O\n0.490283 0.147107 0.093789 O\n0.990438 0.352675 0.240176 O\n0.990202 0.353082 0.572927 O\n0.990459 0.352079 0.907333 O\n0.520280 0.640684 0.311718 O\n0.520729 0.639966 0.644860 O\n0.526280 0.640098 0.979095 O\n0.019217 0.854269 0.358110 O\n0.026434 0.859981 0.686907 O\n0.019634 0.854740 0.025447 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Ca-Fe-O",
"density": 3.6907449873870015,
"density_atomic": 0.07919046879022276,
"volume": 1363.8004882392388,
"volume_molar": 7.604628248827241,
"formula_full": "Ca24 Al8 Fe16 O60",
"formula_reduced": "Ca6Al2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -807.5574262800001,
"energy_per_atom": -7.477383576666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.24142628,
"band_gap": 0.7553000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.2747647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.735000Z",
"spacegroup": 1
},
{
"id": "mp-754622",
"created_at": "2022-09-04T14:47:40.034331Z",
"structure_string": "Fe10 O15 F5\n1.0\n3.195674 -3.443682 0.000000\n3.195674 3.443682 0.000000\n0.000000 0.000000 15.032491\nFe O F\n10 15 5\ndirect\n0.997289 0.002711 0.600595 Fe\n0.997289 0.002711 0.399405 Fe\n0.985030 0.014970 0.199221 Fe\n0.983320 0.016680 0.000000 Fe\n0.985030 0.014970 0.800779 Fe\n0.463311 0.536689 0.500000 Fe\n0.520366 0.479634 0.099689 Fe\n0.525989 0.474011 0.299862 Fe\n0.520366 0.479634 0.900311 Fe\n0.525989 0.474011 0.700138 Fe\n0.815505 0.184495 0.302026 O\n0.809790 0.190210 0.099974 O\n0.809790 0.190210 0.900026 O\n0.815505 0.184495 0.697974 O\n0.301664 0.311760 0.600917 O\n0.301664 0.311760 0.399083 O\n0.312505 0.302039 0.199237 O\n0.308227 0.307045 0.000000 O\n0.312505 0.302039 0.800763 O\n0.688240 0.698336 0.600917 O\n0.688240 0.698336 0.399083 O\n0.697961 0.687495 0.199237 O\n0.692955 0.691773 0.000000 O\n0.697961 0.687495 0.800763 O\n0.173248 0.826753 0.500000 O\n0.795485 0.204515 0.500000 F\n0.191744 0.808256 0.098891 F\n0.195646 0.804354 0.296876 F\n0.195646 0.804354 0.703124 F\n0.191744 0.808256 0.901109 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.4839900152629895,
"density_atomic": 0.0906723343465964,
"volume": 330.86167038916784,
"volume_molar": 6.641651837240976,
"formula_full": "Fe10 O15 F5",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -218.39314729,
"energy_per_atom": -7.279771576333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.21814729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0018236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.089000Z",
"spacegroup": 38
},
{
"id": "mp-1120814",
"created_at": "2022-09-04T14:47:40.072544Z",
"structure_string": "Na1 Mn2 Bi1 O6\n1.0\n4.726398 -2.724611 0.000000\n4.726398 2.724611 0.000000\n3.155751 0.000000 4.450121\nNa Mn Bi O\n1 2 1 6\ndirect\n0.730050 0.730050 0.730050 Na\n0.991545 0.991546 0.991546 Mn\n0.491897 0.491897 0.491897 Mn\n0.218563 0.218563 0.218563 Bi\n0.666060 0.250525 0.826148 O\n0.250525 0.826148 0.666060 O\n0.826148 0.666060 0.250525 O\n0.170197 0.319666 0.769547 O\n0.769547 0.170197 0.319666 O\n0.319666 0.769547 0.170197 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-Na-O",
"density": 6.34352359285092,
"density_atomic": 0.08724958885127941,
"volume": 114.61372061071164,
"volume_molar": 6.9021995854501865,
"formula_full": "Na1 Mn2 Bi1 O6",
"formula_reduced": "NaMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -70.8665209,
"energy_per_atom": -7.086652089999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.4085209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9976052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.284000Z",
"spacegroup": 146
},
{
"id": "mp-1247336",
"created_at": "2022-09-04T14:47:39.155351Z",
"structure_string": "Sr10 Pt4 N12\n1.0\n6.408838 -0.327722 -0.164910\n-3.907941 6.237555 0.000000\n-2.425578 -1.519668 12.466465\nSr Pt N\n10 4 12\ndirect\n0.124204 0.807042 0.000232 Sr\n0.875796 0.682838 0.499768 Sr\n0.875796 0.192958 0.999768 Sr\n0.124204 0.317162 0.500232 Sr\n0.328441 0.048006 0.725497 Sr\n0.671559 0.719565 0.774503 Sr\n0.671559 0.951994 0.274503 Sr\n0.328441 0.280435 0.225497 Sr\n0.000000 0.387311 0.750000 Sr\n0.000000 0.612689 0.250000 Sr\n0.530012 0.824458 0.547392 Pt\n0.469988 0.294446 0.952608 Pt\n0.469988 0.175542 0.452608 Pt\n0.530012 0.705554 0.047392 Pt\n0.896353 0.001617 0.624714 N\n0.103647 0.105263 0.875286 N\n0.103647 0.998383 0.375286 N\n0.896353 0.894737 0.124714 N\n0.269993 0.684881 0.632283 N\n0.730007 0.414888 0.867717 N\n0.730007 0.315119 0.367717 N\n0.269993 0.585112 0.132283 N\n0.575401 0.315480 0.598765 N\n0.424599 0.740078 0.901235 N\n0.424599 0.684520 0.401235 N\n0.575401 0.259922 0.098765 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"Pt",
"N"
],
"chemical_system": "N-Pt-Sr",
"density": 6.326514514727617,
"density_atomic": 0.05428966792510555,
"volume": 478.912489129016,
"volume_molar": 11.092609312526555,
"formula_full": "Sr10 Pt4 N12",
"formula_reduced": "Sr5(PtN3)2",
"formula_anonymous": "A2B5C6",
"energy": -152.52741562,
"energy_per_atom": -5.866439062307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.19541562,
"band_gap": 0.2273999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.849000Z",
"spacegroup": 15
},
{
"id": "mp-1199775",
"created_at": "2022-09-04T14:47:39.204077Z",
"structure_string": "Mg4 Te4 Br24 O24\n1.0\n10.962294 0.000000 0.000000\n0.000000 10.962294 0.000000\n0.000000 0.000000 10.962294\nMg Te Br O\n4 4 24 24\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.530482 0.724943 0.152067 Br\n0.469518 0.224943 0.347933 Br\n0.969518 0.275057 0.652067 Br\n0.030482 0.775057 0.847933 Br\n0.152067 0.530482 0.724943 Br\n0.347933 0.469518 0.224943 Br\n0.652067 0.969518 0.275057 Br\n0.847933 0.030482 0.775057 Br\n0.724943 0.152067 0.530482 Br\n0.224943 0.347933 0.469518 Br\n0.275057 0.652067 0.969518 Br\n0.775057 0.847933 0.030482 Br\n0.469518 0.275057 0.847933 Br\n0.530482 0.775057 0.652067 Br\n0.030482 0.724943 0.347933 Br\n0.969518 0.224943 0.152067 Br\n0.847933 0.469518 0.275057 Br\n0.652067 0.530482 0.775057 Br\n0.347933 0.030482 0.724943 Br\n0.152067 0.969518 0.224943 Br\n0.275057 0.847933 0.469518 Br\n0.775057 0.652067 0.530482 Br\n0.724943 0.347933 0.030482 Br\n0.224943 0.152067 0.969518 Br\n0.437959 0.654758 0.600735 O\n0.562041 0.154758 0.899265 O\n0.062041 0.345242 0.100735 O\n0.937959 0.845242 0.399265 O\n0.600735 0.437959 0.654758 O\n0.899265 0.562041 0.154758 O\n0.100735 0.062041 0.345242 O\n0.399265 0.937959 0.845242 O\n0.654758 0.600735 0.437959 O\n0.154758 0.899265 0.562041 O\n0.345242 0.100735 0.062041 O\n0.845242 0.399265 0.937959 O\n0.562041 0.345242 0.399265 O\n0.437959 0.845242 0.100735 O\n0.937959 0.654758 0.899265 O\n0.062041 0.154758 0.600735 O\n0.399265 0.562041 0.345242 O\n0.100735 0.437959 0.845242 O\n0.899265 0.937959 0.654758 O\n0.600735 0.062041 0.154758 O\n0.345242 0.399265 0.562041 O\n0.845242 0.100735 0.437959 O\n0.654758 0.899265 0.937959 O\n0.154758 0.600735 0.062041 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Te",
"density": 3.667190807322464,
"density_atomic": 0.04250927430878685,
"volume": 1317.3595858921676,
"volume_molar": 14.166651531746329,
"formula_full": "Mg4 Te4 Br24 O24",
"formula_reduced": "MgTe(BrO)6",
"formula_anonymous": "ABC6D6",
"energy": -198.45320164,
"energy_per_atom": -3.543807172142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.96520164,
"band_gap": 0.6633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.246000Z",
"spacegroup": 205
},
{
"id": "mp-866188",
"created_at": "2022-09-04T14:47:39.231394Z",
"structure_string": "Tl1 Cd1 Rh2\n1.0\n0.000000 3.269851 3.269851\n3.269851 0.000000 3.269851\n3.269851 3.269851 0.000000\nTl Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"Rh"
],
"chemical_system": "Cd-Rh-Tl",
"density": 12.411064191471027,
"density_atomic": 0.05720659592871565,
"volume": 69.92200698297701,
"volume_molar": 10.527004206829762,
"formula_full": "Tl1 Cd1 Rh2",
"formula_reduced": "TlCdRh2",
"formula_anonymous": "ABC2",
"energy": -18.17034709,
"energy_per_atom": -4.5425867725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.17034709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.987000Z",
"spacegroup": 225
},
{
"id": "mp-778612",
"created_at": "2022-09-04T14:47:39.336097Z",
"structure_string": "Na48 Cu16 O32\n1.0\n10.964774 0.000000 0.000000\n0.000000 10.989435 0.000000\n0.000000 0.000000 11.888576\nNa Cu O\n48 16 32\ndirect\n0.010354 0.292713 0.004310 Na\n0.001336 0.788340 0.770999 Na\n0.014327 0.498341 0.432798 Na\n0.025606 0.225311 0.498173 Na\n0.047841 0.252696 0.243526 Na\n0.070363 0.078811 0.869601 Na\n0.194462 0.805204 0.134250 Na\n0.204822 0.700263 0.348050 Na\n0.209447 0.988011 0.490990 Na\n0.220653 0.519500 0.005928 Na\n0.232334 0.536228 0.742683 Na\n0.239568 0.038287 0.236852 Na\n0.260432 0.961713 0.736852 Na\n0.267666 0.463772 0.242683 Na\n0.279347 0.480500 0.505928 Na\n0.290553 0.011989 0.990990 Na\n0.295178 0.299737 0.848050 Na\n0.305538 0.194796 0.634250 Na\n0.429637 0.921189 0.369601 Na\n0.452159 0.747304 0.743526 Na\n0.474394 0.774689 0.998173 Na\n0.485673 0.501659 0.932798 Na\n0.498664 0.211660 0.270999 Na\n0.489646 0.707287 0.504310 Na\n0.510354 0.207287 0.995690 Na\n0.501336 0.711660 0.229001 Na\n0.514327 0.001659 0.567202 Na\n0.525606 0.274689 0.501827 Na\n0.547841 0.247304 0.756474 Na\n0.570363 0.421189 0.130399 Na\n0.694462 0.694796 0.865750 Na\n0.704822 0.799737 0.651950 Na\n0.709447 0.511989 0.509010 Na\n0.720653 0.980500 0.994072 Na\n0.732334 0.963772 0.257317 Na\n0.739568 0.461713 0.763148 Na\n0.760432 0.538287 0.263148 Na\n0.767666 0.036228 0.757317 Na\n0.779347 0.019500 0.494072 Na\n0.790553 0.488011 0.009010 Na\n0.795178 0.200263 0.151950 Na\n0.805538 0.305204 0.365750 Na\n0.929637 0.578811 0.630399 Na\n0.952159 0.752696 0.256474 Na\n0.974394 0.725311 0.001827 Na\n0.985673 0.998341 0.067202 Na\n0.998664 0.288340 0.729001 Na\n0.989646 0.792713 0.495690 Na\n0.002822 0.505101 0.167560 Cu\n0.000675 0.009378 0.645705 Cu\n0.230032 0.762928 0.901022 Cu\n0.236453 0.744674 0.585534 Cu\n0.263547 0.255326 0.085534 Cu\n0.269968 0.237072 0.401022 Cu\n0.499325 0.990622 0.145705 Cu\n0.497178 0.494899 0.667560 Cu\n0.502822 0.994899 0.832440 Cu\n0.500675 0.490622 0.354295 Cu\n0.730032 0.737072 0.098978 Cu\n0.736453 0.755326 0.414466 Cu\n0.763547 0.244674 0.914466 Cu\n0.769968 0.262928 0.598978 Cu\n0.999325 0.509378 0.854295 Cu\n0.997178 0.005101 0.332440 Cu\n0.113634 0.887104 0.331326 O\n0.119722 0.120531 0.664763 O\n0.117555 0.880482 0.931626 O\n0.118675 0.621962 0.172223 O\n0.122305 0.626581 0.568786 O\n0.116821 0.395240 0.861252 O\n0.143701 0.140312 0.085566 O\n0.154401 0.352934 0.386707 O\n0.345599 0.647066 0.886707 O\n0.356299 0.859688 0.585566 O\n0.383179 0.604760 0.361252 O\n0.377695 0.373419 0.068786 O\n0.381325 0.378038 0.672223 O\n0.382445 0.119518 0.431626 O\n0.380278 0.879469 0.164763 O\n0.386366 0.112896 0.831326 O\n0.613634 0.612896 0.668674 O\n0.619722 0.379469 0.335237 O\n0.617555 0.619518 0.068374 O\n0.618675 0.878038 0.827777 O\n0.622305 0.873419 0.431214 O\n0.616821 0.104760 0.138748 O\n0.643701 0.359688 0.914434 O\n0.654401 0.147066 0.613293 O\n0.845599 0.852934 0.113293 O\n0.856299 0.640312 0.414434 O\n0.883179 0.895240 0.638748 O\n0.877695 0.126581 0.931214 O\n0.881325 0.121962 0.327777 O\n0.882445 0.380482 0.568374 O\n0.880278 0.620531 0.835237 O\n0.886366 0.387104 0.168674 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 3.051176557877238,
"density_atomic": 0.06701412406297455,
"volume": 1432.5338328646485,
"volume_molar": 8.98637540101378,
"formula_full": "Na48 Cu16 O32",
"formula_reduced": "Na3CuO2",
"formula_anonymous": "AB2C3",
"energy": -417.15552669,
"energy_per_atom": -4.3453700696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.17152669,
"band_gap": 1.5675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.684000Z",
"spacegroup": 19
},
{
"id": "mp-18940",
"created_at": "2022-09-04T14:47:39.341400Z",
"structure_string": "Sr4 Ni2 Mo2 O12\n1.0\n4.861218 0.000010 -2.805046\n-1.594873 4.617346 2.850861\n6.503516 -4.550387 5.655937\nSr Ni Mo O\n4 2 2 12\ndirect\n0.624999 0.375000 0.125000 Sr\n0.124999 0.875000 0.625000 Sr\n0.375001 0.625000 0.875000 Sr\n0.875001 0.125000 0.375000 Sr\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.000001 0.000001 0.000004 Mo\n0.499999 0.499999 0.499996 Mo\n0.120884 0.362644 0.120881 O\n0.620885 0.862649 0.620883 O\n0.879115 0.637351 0.879117 O\n0.379116 0.137356 0.379119 O\n0.157964 0.358802 0.641202 O\n0.657969 0.858801 0.141201 O\n0.681977 0.399579 0.600421 O\n0.181982 0.899582 0.100417 O\n0.818023 0.100421 0.899579 O\n0.318018 0.600418 0.399583 O\n0.342036 0.141198 0.858798 O\n0.842031 0.641199 0.358799 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Sr",
"density": 5.570687181240576,
"density_atomic": 0.07877398760595766,
"volume": 253.890917647127,
"volume_molar": 7.644834218782833,
"formula_full": "Sr4 Ni2 Mo2 O12",
"formula_reduced": "Sr2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -149.00425450999998,
"energy_per_atom": -7.450212725499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.27425451,
"band_gap": 2.0734000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.923000Z",
"spacegroup": 87
},
{
"id": "mp-862922",
"created_at": "2022-09-04T14:47:39.373224Z",
"structure_string": "Pm1 In1 Ni2\n1.0\n0.000000 3.288826 3.288826\n3.288826 0.000000 3.288826\n3.288826 3.288826 0.000000\nPm In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"In",
"Ni"
],
"chemical_system": "In-Ni-Pm",
"density": 8.803869999322739,
"density_atomic": 0.0562221311997987,
"volume": 71.14636024353203,
"volume_molar": 10.711334898705445,
"formula_full": "Pm1 In1 Ni2",
"formula_reduced": "PmInNi2",
"formula_anonymous": "ABC2",
"energy": -20.2092058,
"energy_per_atom": -5.05230145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.2092058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.502000Z",
"spacegroup": 225
},
{
"id": "mp-570587",
"created_at": "2022-09-04T14:47:39.456841Z",
"structure_string": "Cd4 H32 C8 N4 Cl12\n1.0\n13.503552 0.000000 0.000000\n0.000000 6.820981 0.000000\n0.000000 1.383383 8.786773\nCd H C N Cl\n4 32 8 4 12\ndirect\n0.757050 0.483369 0.700775 Cd\n0.742950 0.983369 0.700775 Cd\n0.242950 0.516631 0.299225 Cd\n0.257050 0.016631 0.299225 Cd\n0.188280 0.878198 0.845421 H\n0.938629 0.483406 0.178614 H\n0.078993 0.911408 0.626908 H\n0.540219 0.934439 0.380212 H\n0.661707 0.902731 0.307067 H\n0.421007 0.411408 0.626908 H\n0.482471 0.667566 0.262359 H\n0.959781 0.434439 0.380212 H\n0.811720 0.121802 0.154579 H\n0.517529 0.332434 0.737641 H\n0.040219 0.565561 0.619788 H\n0.912156 0.952036 0.144089 H\n0.583458 0.697930 0.036955 H\n0.338293 0.097269 0.692933 H\n0.311720 0.378198 0.845421 H\n0.017529 0.167566 0.262359 H\n0.087844 0.047964 0.855911 H\n0.916542 0.197930 0.036955 H\n0.587844 0.452036 0.144089 H\n0.982471 0.832434 0.737641 H\n0.083458 0.802070 0.963045 H\n0.412156 0.547964 0.855911 H\n0.688280 0.621802 0.154579 H\n0.061371 0.516594 0.821386 H\n0.578993 0.588592 0.373092 H\n0.416542 0.302070 0.963045 H\n0.921007 0.088592 0.373092 H\n0.838293 0.402731 0.307067 H\n0.561371 0.983406 0.178614 H\n0.459781 0.065561 0.619788 H\n0.161707 0.597269 0.692933 H\n0.438629 0.016594 0.821386 H\n0.108044 0.892417 0.857036 C\n0.417741 0.109008 0.714289 C\n0.891956 0.107583 0.142964 C\n0.917741 0.390992 0.285711 C\n0.391956 0.392417 0.857036 C\n0.582259 0.890992 0.285711 C\n0.608044 0.607583 0.142964 C\n0.082259 0.609008 0.714289 C\n0.558552 0.680356 0.273811 N\n0.941448 0.180356 0.273811 N\n0.058552 0.819644 0.726189 N\n0.441448 0.319644 0.726189 N\n0.668714 0.291367 0.494153 Cl\n0.831286 0.791367 0.494153 Cl\n0.162000 0.305009 0.105177 Cl\n0.100937 0.778768 0.302199 Cl\n0.662000 0.194991 0.894823 Cl\n0.899063 0.221232 0.697801 Cl\n0.399063 0.278768 0.302199 Cl\n0.331286 0.708633 0.505847 Cl\n0.600937 0.721232 0.697801 Cl\n0.838000 0.694991 0.894823 Cl\n0.168714 0.208633 0.505847 Cl\n0.338000 0.805009 0.105177 Cl\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 2.1737212550786666,
"density_atomic": 0.07413563000716022,
"volume": 809.3274447685282,
"volume_molar": 8.123139655545339,
"formula_full": "Cd4 H32 C8 N4 Cl12",
"formula_reduced": "CdH8C2NCl3",
"formula_anonymous": "ABC2D3E8",
"energy": -279.54473495,
"energy_per_atom": -4.659078915833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.73273495,
"band_gap": 4.0256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.720000Z",
"spacegroup": 14
},
{
"id": "mp-1219071",
"created_at": "2022-09-04T14:47:39.860679Z",
"structure_string": "Sm1 Eu1 B12\n1.0\n0.000000 4.137812 4.137812\n4.137812 0.000000 4.137812\n4.137812 4.137812 0.000000\nSm Eu B\n1 1 12\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.899914 0.600086 0.600086 B\n0.399914 0.100086 0.100086 B\n0.899914 0.899914 0.600086 B\n0.399914 0.399914 0.100086 B\n0.600086 0.899914 0.600086 B\n0.100086 0.399914 0.100086 B\n0.600086 0.600086 0.899914 B\n0.100086 0.100086 0.399914 B\n0.899914 0.600086 0.899914 B\n0.399914 0.100086 0.399914 B\n0.600086 0.899914 0.899914 B\n0.100086 0.399914 0.399914 B\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Eu",
"B"
],
"chemical_system": "B-Eu-Sm",
"density": 5.06345410740273,
"density_atomic": 0.09880655916817241,
"volume": 141.69099822787558,
"volume_molar": 6.094879541094124,
"formula_full": "Sm1 Eu1 B12",
"formula_reduced": "SmEuB12",
"formula_anonymous": "ABC12",
"energy": -101.79052107,
"energy_per_atom": -7.270751505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.79052107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8369028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.146000Z",
"spacegroup": 225
},
{
"id": "mp-720299",
"created_at": "2022-09-04T14:47:39.156171Z",
"structure_string": "Zr2 Cu2 H16 O8 F12\n1.0\n10.032061 0.000000 0.000000\n0.000000 5.802059 0.000000\n0.000000 1.600729 7.464435\nZr Cu H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.144150 0.784000 0.793015 H\n0.644150 0.216000 0.706985 H\n0.855850 0.216000 0.206985 H\n0.355850 0.784000 0.293015 H\n0.220900 0.785721 0.973596 H\n0.720900 0.214279 0.526404 H\n0.779100 0.214279 0.026404 H\n0.279100 0.785721 0.473596 H\n0.863520 0.757880 0.814902 H\n0.363520 0.242120 0.685098 H\n0.136480 0.242120 0.185098 H\n0.636480 0.757880 0.314902 H\n0.790096 0.758107 0.000816 H\n0.290096 0.241893 0.499184 H\n0.209904 0.241893 0.999184 H\n0.709904 0.758107 0.500816 H\n0.878748 0.757012 0.942795 O\n0.378748 0.242988 0.557205 O\n0.121252 0.242988 0.057205 O\n0.621252 0.757012 0.442795 O\n0.156654 0.875412 0.887707 O\n0.656654 0.124588 0.612293 O\n0.843346 0.124588 0.112293 O\n0.343346 0.875412 0.387707 O\n0.464902 0.750119 0.779311 F\n0.964902 0.249881 0.720689 F\n0.535098 0.249881 0.220689 F\n0.035098 0.750119 0.279311 F\n0.863842 0.711577 0.592622 F\n0.363842 0.288423 0.907378 F\n0.136158 0.288423 0.407378 F\n0.636158 0.711577 0.092622 F\n0.151012 0.646002 0.622203 F\n0.651012 0.353998 0.877797 F\n0.848988 0.353998 0.377797 F\n0.348988 0.646002 0.122203 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Zr",
"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Zr",
"density": 2.605174874829578,
"density_atomic": 0.09206419196912534,
"volume": 434.47945552397186,
"volume_molar": 6.541241096233795,
"formula_full": "Zr2 Cu2 H16 O8 F12",
"formula_reduced": "ZrCuH8(O2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -224.7198067,
"energy_per_atom": -5.6179951675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.67980670000003,
"band_gap": 0.8694999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.265000Z",
"spacegroup": 14
}
]
}