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=-is_stable&page=12189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12187",
"results": [
{
"id": "mp-779864",
"created_at": "2022-09-04T14:43:20.761926Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.714518 0.000000 0.000000\n-2.906253 8.225113 0.000000\n-2.903691 -4.102923 7.146083\nHf N O\n16 16 8\ndirect\n0.991267 0.992468 0.492785 Hf\n0.250932 0.714472 0.463382 Hf\n0.286561 0.035098 0.250477 Hf\n0.782528 0.539635 0.259719 Hf\n0.737795 0.787661 0.032209 Hf\n0.970322 0.744399 0.711322 Hf\n0.032853 0.251806 0.287598 Hf\n0.545947 0.255468 0.787292 Hf\n0.012395 0.502283 0.995707 Hf\n0.488402 0.491449 0.489800 Hf\n0.498486 0.000378 0.000851 Hf\n0.458682 0.740662 0.212829 Hf\n0.260225 0.215248 0.975174 Hf\n0.716831 0.969132 0.750723 Hf\n0.210571 0.462779 0.745324 Hf\n0.754092 0.290979 0.541333 Hf\n0.730634 0.762339 0.270815 N\n0.052155 0.778126 0.515934 N\n0.518695 0.746003 0.473188 N\n0.535899 0.273659 0.041773 N\n0.223962 0.772022 0.236097 N\n0.228140 0.954328 0.966430 N\n0.485019 0.259198 0.535663 N\n0.726638 0.489493 0.455882 N\n0.011173 0.543664 0.772339 N\n0.258275 0.271507 0.227321 N\n0.773249 0.045142 0.033515 N\n0.465198 0.728185 0.952859 N\n0.238209 0.462570 0.010382 N\n0.773553 0.228119 0.768408 N\n0.268910 0.512438 0.542911 N\n0.949665 0.219509 0.485876 N\n0.963668 0.009300 0.734893 O\n0.037241 0.992311 0.266525 O\n0.454293 0.966135 0.728039 O\n0.269103 0.231711 0.725063 O\n0.985246 0.455582 0.226606 O\n0.747619 0.730951 0.779275 O\n0.761069 0.537141 0.983276 O\n0.544502 0.036654 0.270406 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.399737050254242,
"density_atomic": 0.07809202609780197,
"volume": 512.2161890114651,
"volume_molar": 7.71159497444452,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.2872849,
"energy_per_atom": -10.832182122499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.0152849,
"band_gap": 2.0079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.234000Z",
"spacegroup": 1
},
{
"id": "mp-1225934",
"created_at": "2022-09-04T14:43:20.766149Z",
"structure_string": "Cs2 Mn2 V2 F12\n1.0\n-3.781830 3.822637 5.428546\n3.781830 -3.822637 5.428546\n3.781830 3.822637 -5.428546\nCs Mn V F\n2 2 2 12\ndirect\n0.620899 0.870899 0.750000 Cs\n0.379101 0.129101 0.250000 Cs\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.058085 0.808085 0.250000 F\n0.672937 0.422937 0.250000 F\n0.064760 0.833101 0.639228 F\n0.693873 0.425532 0.860772 F\n0.693873 0.833101 0.268341 F\n0.064760 0.425532 0.231659 F\n0.941915 0.191915 0.750000 F\n0.327063 0.577063 0.750000 F\n0.935240 0.166899 0.360772 F\n0.306127 0.574468 0.139228 F\n0.306127 0.166899 0.731659 F\n0.935240 0.574468 0.768341 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"V",
"F"
],
"chemical_system": "Cs-F-Mn-V",
"density": 3.7322337050092123,
"density_atomic": 0.05734082402714833,
"volume": 313.9124751935515,
"volume_molar": 10.50236173297542,
"formula_full": "Cs2 Mn2 V2 F12",
"formula_reduced": "CsMnVF6",
"formula_anonymous": "ABCD6",
"energy": -117.9202669,
"energy_per_atom": -6.551125938888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.6402669,
"band_gap": 1.8989000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.809000Z",
"spacegroup": 74
},
{
"id": "mp-1183963",
"created_at": "2022-09-04T14:43:20.772679Z",
"structure_string": "Cs2 Rb6\n1.0\n5.192263 -8.993264 0.000000\n5.192263 8.993264 0.000000\n0.000000 0.000000 8.292874\nCs Rb\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.164453 0.328906 0.250000 Rb\n0.671094 0.835547 0.250000 Rb\n0.164453 0.835547 0.250000 Rb\n0.835547 0.671094 0.750000 Rb\n0.328906 0.164453 0.750000 Rb\n0.835547 0.164453 0.750000 Rb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Rb"
],
"chemical_system": "Cs-Rb",
"density": 1.669414896165554,
"density_atomic": 0.010329538047705521,
"volume": 774.4780030871781,
"volume_molar": 58.300194376433765,
"formula_full": "Cs2 Rb6",
"formula_reduced": "CsRb3",
"formula_anonymous": "AB3",
"energy": -7.30391958,
"energy_per_atom": -0.9129899475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.30391958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.52466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.173000Z",
"spacegroup": 194
},
{
"id": "mp-1189041",
"created_at": "2022-09-04T14:43:20.776843Z",
"structure_string": "Al2 C10 N2 Cl2\n1.0\n-6.453941 0.000000 3.018877\n0.798134 0.000000 -6.085428\n0.000000 -8.369390 0.000000\nAl C N Cl\n2 10 2 2\ndirect\n0.698532 0.801612 0.750000 Al\n0.301468 0.198388 0.250000 Al\n0.771942 0.160973 0.750000 C\n0.228058 0.839027 0.250000 C\n0.729807 0.327581 0.649910 C\n0.270193 0.672419 0.149910 C\n0.270193 0.672419 0.350090 C\n0.729807 0.327581 0.850090 C\n0.830845 0.613976 0.665128 C\n0.169155 0.386024 0.165128 C\n0.169155 0.386024 0.334872 C\n0.830845 0.613976 0.834872 C\n0.537976 0.156535 0.750000 N\n0.462024 0.843465 0.250000 N\n0.343808 0.555452 0.750000 Cl\n0.656192 0.444548 0.250000 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Al",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-N",
"density": 1.4691995163415923,
"density_atomic": 0.051856804947882876,
"volume": 308.54195541125836,
"volume_molar": 11.61301928657651,
"formula_full": "Al2 C10 N2 Cl2",
"formula_reduced": "AlC5NCl",
"formula_anonymous": "ABCD5",
"energy": -102.82157973,
"energy_per_atom": -6.426348733125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.87157973,
"band_gap": 0.606,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.607000Z",
"spacegroup": 11
},
{
"id": "mp-1018072",
"created_at": "2022-09-04T14:43:20.779311Z",
"structure_string": "K1 Ti1 S2\n1.0\n7.446702 -1.825032 0.000000\n7.446702 1.825032 0.000000\n6.999424 0.000000 3.129245\nK Ti S\n1 1 2\ndirect\n0.181669 0.181669 0.181669 K\n0.013199 0.013199 0.013199 Ti\n0.617812 0.617812 0.617812 S\n0.409321 0.409321 0.409321 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Ti",
"S"
],
"chemical_system": "K-S-Ti",
"density": 2.949823503487018,
"density_atomic": 0.04702794160055043,
"volume": 85.0558171134835,
"volume_molar": 12.805452577855363,
"formula_full": "K1 Ti1 S2",
"formula_reduced": "KTiS2",
"formula_anonymous": "ABC2",
"energy": -23.56820459,
"energy_per_atom": -5.8920511475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.56220459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.137000Z",
"spacegroup": 160
},
{
"id": "mp-1094302",
"created_at": "2022-09-04T14:43:35.274740Z",
"structure_string": "Sr1 Mg3\n1.0\n-1.813083 2.984066 5.582814\n1.813083 -2.984066 5.582814\n1.813083 2.984066 -5.582814\nSr Mg\n1 3\ndirect\n0.654092 0.000000 0.654092 Sr\n0.164032 0.500000 0.664032 Mg\n0.248725 0.241120 0.007605 Mg\n0.766485 0.758880 0.007605 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.2063762264184454,
"density_atomic": 0.033107068762827416,
"volume": 120.8201193725491,
"volume_molar": 18.18989413753734,
"formula_full": "Sr1 Mg3",
"formula_reduced": "SrMg3",
"formula_anonymous": "AB3",
"energy": -6.14143585,
"energy_per_atom": -1.5353589625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14143585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.899000Z",
"spacegroup": 44
},
{
"id": "mp-1246856",
"created_at": "2022-09-04T14:43:20.743943Z",
"structure_string": "Ca6 Fe6 N10\n1.0\n5.472505 0.003267 -0.029812\n-0.615811 6.739498 -0.044018\n-1.949427 -2.799823 7.559816\nCa Fe N\n6 6 10\ndirect\n0.819962 0.417298 0.615548 Ca\n0.180038 0.582702 0.384452 Ca\n0.661883 0.866394 0.875324 Ca\n0.338117 0.133606 0.124676 Ca\n0.659425 0.670205 0.202467 Ca\n0.340575 0.329795 0.797533 Ca\n0.907950 0.321713 0.974103 Fe\n0.092050 0.678287 0.025897 Fe\n0.681913 0.949144 0.566321 Fe\n0.318087 0.050856 0.433679 Fe\n0.101397 0.885169 0.704465 Fe\n0.898603 0.114831 0.295535 Fe\n0.929870 0.115820 0.776782 N\n0.070130 0.884180 0.223218 N\n0.820784 0.703209 0.511601 N\n0.179216 0.296791 0.488399 N\n0.747504 0.535973 0.909590 N\n0.252496 0.464027 0.090410 N\n0.366669 0.938568 0.615649 N\n0.633331 0.061432 0.384351 N\n0.193504 0.773984 0.874692 N\n0.806496 0.226016 0.125308 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"N"
],
"chemical_system": "Ca-Fe-N",
"density": 4.2787554192801,
"density_atomic": 0.0792168700989077,
"volume": 277.718621961856,
"volume_molar": 7.602093786943292,
"formula_full": "Ca6 Fe6 N10",
"formula_reduced": "Ca3Fe3N5",
"formula_anonymous": "A3B3C5",
"energy": -162.03021366000002,
"energy_per_atom": -7.365009711818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.42021366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4226937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.004000Z",
"spacegroup": 2
},
{
"id": "mp-1028767",
"created_at": "2022-09-04T14:43:20.753807Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.731746 -2.999471 0.000000\n1.731746 2.999471 0.000000\n0.000000 0.000000 39.299336\nTe Mo W S\n6 1 3 2\ndirect\n0.333333 0.666667 0.704745 Te\n0.666667 0.333333 0.046733 Te\n0.666667 0.333333 0.422402 Te\n0.666667 0.333333 0.141171 Te\n0.666667 0.333333 0.516819 Te\n0.333333 0.666667 0.610376 Te\n0.666667 0.333333 0.281787 Mo\n0.333333 0.666667 0.093914 W\n0.333333 0.666667 0.469626 W\n0.666667 0.333333 0.657591 W\n0.333333 0.666667 0.319607 S\n0.333333 0.666667 0.243977 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.008158589125424,
"density_atomic": 0.029392544015017723,
"volume": 408.26680378087593,
"volume_molar": 20.488668000031126,
"formula_full": "Te6 Mo1 W3 S2",
"formula_reduced": "Te6MoW3S2",
"formula_anonymous": "AB2C3D6",
"energy": -83.00811422,
"energy_per_atom": -6.917342851666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.47011422,
"band_gap": 1.7992000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0628427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.469000Z",
"spacegroup": 156
},
{
"id": "mp-1040425",
"created_at": "2022-09-04T14:43:20.754324Z",
"structure_string": "C2\n1.0\n1.234015 -2.137377 0.000000\n1.234015 2.137377 0.000000\n0.000000 0.000000 19.998293\nC\n2\ndirect\n0.333333 0.666667 0.000000 C\n0.666667 0.333333 0.000000 C\n",
"nsites": 2,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 0.37811414066880783,
"density_atomic": 0.018958566771636154,
"volume": 105.49320653247867,
"volume_molar": 31.7647469481169,
"formula_full": "C2",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -18.43837011,
"energy_per_atom": -9.219185055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.43837011,
"band_gap": 0.0001000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.363000Z",
"spacegroup": 191
},
{
"id": "mp-777061",
"created_at": "2022-09-04T14:43:20.759086Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.692165 0.000000 0.000000\n-0.161184 6.905009 0.000000\n-0.096671 -0.792094 6.888865\nMn O F\n8 8 8\ndirect\n0.346257 0.141494 0.377142 Mn\n0.611508 0.401819 0.121731 Mn\n0.194153 0.113479 0.900561 Mn\n0.144993 0.622273 0.388351 Mn\n0.850476 0.876928 0.148186 Mn\n0.847356 0.365114 0.627416 Mn\n0.662673 0.885810 0.620502 Mn\n0.350105 0.628338 0.864035 Mn\n0.121227 0.066983 0.169075 O\n0.381885 0.414909 0.321241 O\n0.614637 0.160200 0.566247 O\n0.611547 0.661644 0.068596 O\n0.890091 0.815880 0.413205 O\n0.112944 0.553803 0.648969 O\n0.386758 0.359761 0.923328 O\n0.401034 0.891403 0.803742 O\n0.610642 0.113757 0.149779 F\n0.860509 0.409954 0.327966 F\n0.117472 0.658808 0.107423 F\n0.104563 0.160418 0.613499 F\n0.865722 0.329963 0.922498 F\n0.387554 0.857700 0.403186 F\n0.630292 0.594235 0.651434 F\n0.895601 0.915323 0.861886 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.412477621154481,
"density_atomic": 0.08863838572478759,
"volume": 270.7630537690223,
"volume_molar": 6.794055093352088,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -183.75370401,
"energy_per_atom": -7.65640433375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.21770401,
"band_gap": 0.0588000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.749000Z",
"spacegroup": 1
},
{
"id": "mp-1247596",
"created_at": "2022-09-04T14:43:20.760570Z",
"structure_string": "Ca32 Mn32 O84\n1.0\n10.958182 -0.043554 -0.162896\n-0.057323 15.428112 -0.001474\n-0.158755 0.000975 10.942040\nCa Mn O\n32 32 84\ndirect\n0.997849 0.111256 0.511144 Ca\n0.999485 0.110242 0.006496 Ca\n0.008412 0.621525 0.511419 Ca\n0.019145 0.620449 0.993032 Ca\n0.544569 0.126953 0.473532 Ca\n0.542498 0.129621 0.983932 Ca\n0.529026 0.628122 0.511623 Ca\n0.532402 0.622308 0.973955 Ca\n0.509833 0.386820 0.983279 Ca\n0.502146 0.379145 0.507839 Ca\n0.516493 0.860760 0.981772 Ca\n0.491514 0.867778 0.508226 Ca\n0.964404 0.385340 0.006263 Ca\n0.960644 0.385084 0.500734 Ca\n0.958628 0.881387 0.000977 Ca\n0.967460 0.873641 0.513496 Ca\n0.235606 0.391453 0.251973 Ca\n0.236236 0.398189 0.774900 Ca\n0.231461 0.890832 0.269673 Ca\n0.220079 0.874003 0.736341 Ca\n0.751851 0.379740 0.252820 Ca\n0.736123 0.382475 0.752804 Ca\n0.760425 0.869810 0.255591 Ca\n0.738855 0.867892 0.750264 Ca\n0.226419 0.118786 0.239252 Ca\n0.223814 0.114907 0.744539 Ca\n0.238098 0.624859 0.261783 Ca\n0.265270 0.628692 0.740564 Ca\n0.782544 0.122981 0.254132 Ca\n0.782906 0.123607 0.752480 Ca\n0.782851 0.620261 0.255238 Ca\n0.773780 0.622544 0.758661 Ca\n0.993722 0.995949 0.254896 Mn\n0.992774 0.994181 0.755418 Mn\n0.003002 0.500747 0.251330 Mn\n0.997979 0.499219 0.754931 Mn\n0.506154 0.985217 0.230683 Mn\n0.507422 0.994628 0.732413 Mn\n0.506857 0.489997 0.244384 Mn\n0.495165 0.500839 0.749103 Mn\n0.243140 0.997244 0.014618 Mn\n0.239757 0.004242 0.514252 Mn\n0.254873 0.508168 0.010094 Mn\n0.238272 0.494611 0.511341 Mn\n0.741864 0.001142 0.996047 Mn\n0.745029 0.998442 0.495237 Mn\n0.751505 0.502597 0.001534 Mn\n0.745332 0.502240 0.504066 Mn\n0.268254 0.239233 0.957620 Mn\n0.267538 0.243398 0.452179 Mn\n0.261512 0.755337 0.978249 Mn\n0.248040 0.752021 0.498208 Mn\n0.754766 0.249182 0.004602 Mn\n0.757214 0.248431 0.503185 Mn\n0.754527 0.746208 0.000800 Mn\n0.752536 0.745710 0.505382 Mn\n0.994696 0.253474 0.257948 Mn\n0.994461 0.256095 0.764899 Mn\n0.997817 0.750820 0.263896 Mn\n0.997247 0.750110 0.750385 Mn\n0.512978 0.252365 0.248942 Mn\n0.515694 0.247587 0.749486 Mn\n0.519560 0.749983 0.261803 Mn\n0.502554 0.747493 0.746126 Mn\n0.098856 0.771310 0.608877 O\n0.583400 0.260500 0.087307 O\n0.582658 0.252841 0.591728 O\n0.596732 0.756132 0.107636 O\n0.601368 0.761576 0.600833 O\n0.398672 0.184285 0.344772 O\n0.402023 0.188682 0.849363 O\n0.406805 0.698475 0.361345 O\n0.409491 0.732358 0.896031 O\n0.911727 0.237142 0.420499 O\n0.910389 0.236122 0.925157 O\n0.894341 0.729197 0.407683 O\n0.898763 0.731957 0.902809 O\n0.165004 0.252834 0.293715 O\n0.166877 0.251699 0.809909 O\n0.160938 0.751175 0.335356 O\n0.146056 0.739256 0.850008 O\n0.658717 0.226365 0.352543 O\n0.660283 0.226069 0.850178 O\n0.659442 0.721882 0.352529 O\n0.649595 0.728611 0.853825 O\n0.354880 0.766420 0.643505 O\n0.847343 0.270809 0.155801 O\n0.853248 0.274380 0.656770 O\n0.866356 0.770843 0.141629 O\n0.850892 0.769559 0.648548 O\n0.355347 0.511516 0.166272 O\n0.349414 0.490230 0.647705 O\n0.348175 0.006953 0.165534 O\n0.347497 0.001438 0.663584 O\n0.858221 0.484072 0.145519 O\n0.854568 0.479356 0.646693 O\n0.847611 0.980669 0.143177 O\n0.846699 0.979832 0.644593 O\n0.147669 0.014417 0.363400 O\n0.151842 0.002728 0.863908 O\n0.150049 0.508130 0.356366 O\n0.148927 0.523975 0.861463 O\n0.633629 0.023616 0.338690 O\n0.632175 0.032001 0.843312 O\n0.623770 0.525148 0.365697 O\n0.642362 0.515293 0.857145 O\n0.395056 0.514650 0.902591 O\n0.887750 0.016469 0.391860 O\n0.886609 0.013949 0.895320 O\n0.891732 0.517986 0.390622 O\n0.893274 0.517648 0.898171 O\n0.111558 0.477350 0.106759 O\n0.097187 0.473114 0.616891 O\n0.096043 0.974338 0.118947 O\n0.094796 0.980308 0.618663 O\n0.611075 0.488429 0.106742 O\n0.599843 0.485700 0.612201 O\n0.585248 0.991864 0.077034 O\n0.588383 0.995453 0.578007 O\n0.997386 0.377720 0.286020 O\n0.010028 0.378886 0.800545 O\n0.994963 0.873699 0.296391 O\n0.997609 0.872160 0.792031 O\n0.471395 0.374690 0.291211 O\n0.487810 0.370887 0.770072 O\n0.472306 0.871343 0.290207 O\n0.515985 0.873766 0.774078 O\n0.486467 0.624888 0.719755 O\n0.999090 0.128131 0.217707 O\n0.999901 0.129181 0.726794 O\n0.007892 0.627799 0.216561 O\n0.990324 0.624103 0.718977 O\n0.223999 0.129293 0.024061 O\n0.221933 0.132767 0.535326 O\n0.231445 0.651533 0.054572 O\n0.230235 0.624266 0.523304 O\n0.748221 0.125301 0.040898 O\n0.754097 0.124462 0.537459 O\n0.745376 0.624418 0.039769 O\n0.745405 0.624080 0.545694 O\n0.283823 0.371648 0.474137 O\n0.293740 0.355815 0.992154 O\n0.280332 0.884083 0.475406 O\n0.294686 0.875886 0.999106 O\n0.742722 0.375594 0.466780 O\n0.748241 0.375554 0.967972 O\n0.744607 0.873125 0.464686 O\n0.741254 0.874029 0.965934 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9365521476852456,
"density_atomic": 0.08002251811190383,
"volume": 1849.4794151945603,
"volume_molar": 7.525557683124408,
"formula_full": "Ca32 Mn32 O84",
"formula_reduced": "Ca8Mn8O21",
"formula_anonymous": "A8B8C21",
"energy": -1146.21582631,
"energy_per_atom": -7.744701529121622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.13182631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.868000Z",
"spacegroup": 1
},
{
"id": "mp-1342585",
"created_at": "2022-09-04T14:43:20.767494Z",
"structure_string": "Al2 Ni2 W4 O16\n1.0\n5.674765 0.000000 0.000000\n0.000000 5.005078 0.000000\n0.000000 4.845615 9.145427\nAl Ni W O\n2 2 4 16\ndirect\n0.653001 0.500000 0.250000 Al\n0.346999 0.500000 0.750000 Al\n0.353158 0.000000 0.250000 Ni\n0.646842 0.000000 0.750000 Ni\n0.171533 0.741940 0.002328 W\n0.171533 0.258060 0.497672 W\n0.828467 0.258060 0.997672 W\n0.828467 0.741940 0.502328 W\n0.397983 0.243352 0.370475 O\n0.397983 0.756648 0.129525 O\n0.602017 0.756648 0.629525 O\n0.602017 0.243352 0.870475 O\n0.888043 0.681964 0.885967 O\n0.888043 0.318036 0.614033 O\n0.111957 0.318036 0.114033 O\n0.111957 0.681964 0.385967 O\n0.640038 0.706674 0.363789 O\n0.640038 0.293326 0.136211 O\n0.359962 0.293326 0.636211 O\n0.359962 0.706674 0.863789 O\n0.881257 0.192872 0.387178 O\n0.118743 0.807128 0.612822 O\n0.881257 0.807128 0.112822 O\n0.118743 0.192872 0.887178 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Ni",
"W",
"O"
],
"chemical_system": "Al-Ni-O-W",
"density": 7.432829222065617,
"density_atomic": 0.09239501126171558,
"volume": 259.75428404914913,
"volume_molar": 6.517820256487495,
"formula_full": "Al2 Ni2 W4 O16",
"formula_reduced": "AlNi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -200.94851817999995,
"energy_per_atom": -8.372854924166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.12251818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.946000Z",
"spacegroup": 13
}
]
}