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=-density&page=11524",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11522",
"results": [
{
"id": "mp-568785",
"created_at": "2022-09-04T14:43:01.024695Z",
"structure_string": "Na4 Al12 Ni4 Cl48\n1.0\n12.212895 0.000000 0.000000\n0.000000 12.690749 0.000000\n0.000000 4.003412 13.228771\nNa Al Ni Cl\n4 12 4 48\ndirect\n0.207704 0.516971 0.709287 Na\n0.792296 0.483029 0.290713 Na\n0.292296 0.016971 0.709287 Na\n0.707704 0.983029 0.290713 Na\n0.986901 0.176211 0.277971 Al\n0.753107 0.613059 0.019186 Al\n0.080307 0.675121 0.389118 Al\n0.486901 0.323789 0.722029 Al\n0.746893 0.113059 0.019186 Al\n0.419693 0.175121 0.389118 Al\n0.580307 0.824879 0.610882 Al\n0.919693 0.324879 0.610882 Al\n0.513099 0.676211 0.277971 Al\n0.253107 0.886941 0.980814 Al\n0.013099 0.823789 0.722029 Al\n0.246893 0.386941 0.980814 Al\n0.737766 0.258722 0.785699 Ni\n0.237766 0.241278 0.214301 Ni\n0.262234 0.741278 0.214301 Ni\n0.762234 0.758722 0.785699 Ni\n0.114477 0.246395 0.352335 Cl\n0.614713 0.667424 0.724062 Cl\n0.337904 0.239349 0.063647 Cl\n0.831071 0.580796 0.887656 Cl\n0.885523 0.753605 0.647665 Cl\n0.910895 0.633137 0.400694 Cl\n0.614477 0.253605 0.647665 Cl\n0.092413 0.139702 0.163203 Cl\n0.147538 0.014230 0.897295 Cl\n0.410895 0.866863 0.599306 Cl\n0.385287 0.332576 0.275938 Cl\n0.885287 0.167424 0.724062 Cl\n0.385523 0.746395 0.352335 Cl\n0.907587 0.860298 0.836797 Cl\n0.852226 0.316831 0.469999 Cl\n0.352462 0.514230 0.897295 Cl\n0.133707 0.703958 0.791210 Cl\n0.323103 0.071669 0.318620 Cl\n0.352226 0.183169 0.530001 Cl\n0.676897 0.928331 0.681380 Cl\n0.176897 0.571669 0.318620 Cl\n0.668929 0.080796 0.887656 Cl\n0.125553 0.357386 0.880003 Cl\n0.086890 0.970028 0.626477 Cl\n0.168929 0.419204 0.112344 Cl\n0.147774 0.683169 0.530001 Cl\n0.162096 0.739349 0.063647 Cl\n0.913110 0.029972 0.373523 Cl\n0.366293 0.203958 0.791210 Cl\n0.625553 0.142614 0.119997 Cl\n0.586890 0.529972 0.373523 Cl\n0.866293 0.296042 0.208790 Cl\n0.852462 0.985770 0.102705 Cl\n0.874447 0.642614 0.119997 Cl\n0.407587 0.639702 0.163203 Cl\n0.374447 0.857386 0.880003 Cl\n0.331071 0.919204 0.112344 Cl\n0.647538 0.485770 0.102705 Cl\n0.823103 0.428331 0.681380 Cl\n0.837904 0.260651 0.936353 Cl\n0.647774 0.816831 0.469999 Cl\n0.589105 0.133137 0.400694 Cl\n0.592413 0.360298 0.836797 Cl\n0.413110 0.470028 0.626477 Cl\n0.662096 0.760651 0.936353 Cl\n0.633707 0.796042 0.208790 Cl\n0.114713 0.832576 0.275938 Cl\n0.089105 0.366863 0.599306 Cl\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Na",
"Al",
"Ni",
"Cl"
],
"chemical_system": "Al-Cl-Na-Ni",
"density": 1.905057757965827,
"density_atomic": 0.03316526992147131,
"volume": 2050.3376019857615,
"volume_molar": 18.157973006881047,
"formula_full": "Na4 Al12 Ni4 Cl48",
"formula_reduced": "NaAl3NiCl12",
"formula_anonymous": "ABC3D12",
"energy": -286.07120478,
"energy_per_atom": -4.206929482058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.59920478,
"band_gap": 1.2562,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.030555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.047000Z",
"spacegroup": 14
},
{
"id": "mp-1028178",
"created_at": "2022-09-04T14:45:26.791114Z",
"structure_string": "Ca1 Mg14 V1\n1.0\n6.483190 0.020353 0.000000\n-3.223969 5.584077 0.000000\n0.000000 0.000000 10.366093\nCa Mg V\n1 14 1\ndirect\n0.165147 0.332573 0.125000 Ca\n0.167969 0.333984 0.625000 Mg\n0.165519 0.832759 0.625000 Mg\n0.660673 0.325389 0.125000 Mg\n0.665808 0.334678 0.625000 Mg\n0.660673 0.835283 0.125000 Mg\n0.665808 0.831129 0.625000 Mg\n0.334319 0.158655 0.377211 Mg\n0.334319 0.158655 0.872789 Mg\n0.334319 0.675665 0.377211 Mg\n0.334319 0.675665 0.872789 Mg\n0.829589 0.164795 0.383783 Mg\n0.829589 0.164795 0.866217 Mg\n0.840797 0.670399 0.365811 Mg\n0.840797 0.670399 0.884189 Mg\n0.170356 0.835178 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"V"
],
"chemical_system": "Ca-Mg-V",
"density": 1.9049180009129902,
"density_atomic": 0.042557713430891146,
"volume": 375.9600483701308,
"volume_molar": 14.150527071383351,
"formula_full": "Ca1 Mg14 V1",
"formula_reduced": "CaMg14V",
"formula_anonymous": "ABC14",
"energy": -31.99254066,
"energy_per_atom": -1.99953379125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.99254066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1510808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.107000Z",
"spacegroup": 38
},
{
"id": "mp-23363",
"created_at": "2022-09-04T14:45:07.725007Z",
"structure_string": "Na4 Al4 Cl16\n1.0\n6.280471 0.000000 0.000000\n0.000000 10.032570 0.000000\n0.000000 0.000000 10.613415\nNa Al Cl\n4 4 16\ndirect\n0.065827 0.533571 0.626784 Na\n0.565827 0.966429 0.373216 Na\n0.934173 0.033571 0.873216 Na\n0.434173 0.466429 0.126784 Na\n0.545363 0.263891 0.712553 Al\n0.045363 0.236109 0.287447 Al\n0.454637 0.763891 0.787447 Al\n0.954637 0.736109 0.212553 Al\n0.201256 0.261376 0.716689 Cl\n0.701256 0.238624 0.283311 Cl\n0.798744 0.761376 0.783311 Cl\n0.298744 0.738624 0.216689 Cl\n0.645900 0.434825 0.604276 Cl\n0.145900 0.065175 0.395724 Cl\n0.354100 0.934825 0.895724 Cl\n0.854100 0.565175 0.104276 Cl\n0.823417 0.730594 0.401081 Cl\n0.323417 0.769406 0.598919 Cl\n0.176583 0.230594 0.098919 Cl\n0.676583 0.269406 0.901081 Cl\n0.176112 0.415307 0.371923 Cl\n0.676112 0.084693 0.628077 Cl\n0.823888 0.915307 0.128077 Cl\n0.323888 0.584693 0.871923 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Na",
"density": 1.904848036330634,
"density_atomic": 0.03588820048614826,
"volume": 668.7434776581584,
"volume_molar": 16.780280644955603,
"formula_full": "Na4 Al4 Cl16",
"formula_reduced": "NaAlCl4",
"formula_anonymous": "ABC4",
"energy": -99.47901036,
"energy_per_atom": -4.144958765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.65501036,
"band_gap": 5.1557,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.823000Z",
"spacegroup": 19
},
{
"id": "mp-1023291",
"created_at": "2022-09-04T14:46:13.036723Z",
"structure_string": "Rb2 Ca2 Mg12\n1.0\n5.550417 0.000000 0.000000\n0.000000 6.987165 0.000000\n0.000000 0.000000 12.200239\nRb Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.160876 Rb\n0.500000 0.000000 0.660876 Rb\n0.000000 0.500000 0.343126 Ca\n0.000000 0.000000 0.843126 Ca\n0.000000 0.766357 0.080726 Mg\n0.000000 0.233643 0.080726 Mg\n0.000000 0.000000 0.333787 Mg\n0.500000 0.247895 0.417204 Mg\n0.500000 0.752105 0.417204 Mg\n0.500000 0.000000 0.166350 Mg\n0.000000 0.266357 0.580726 Mg\n0.000000 0.733643 0.580726 Mg\n0.000000 0.500000 0.833787 Mg\n0.500000 0.747895 0.917204 Mg\n0.500000 0.252105 0.917204 Mg\n0.500000 0.500000 0.666350 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg-Rb",
"density": 1.9048257773040362,
"density_atomic": 0.03381621782978585,
"volume": 473.1457574745971,
"volume_molar": 17.808439696930286,
"formula_full": "Rb2 Ca2 Mg12",
"formula_reduced": "RbCaMg6",
"formula_anonymous": "ABC6",
"energy": -21.79805143,
"energy_per_atom": -1.362378214375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.79805143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.076000Z",
"spacegroup": 38
},
{
"id": "mp-1026737",
"created_at": "2022-09-04T14:41:23.295774Z",
"structure_string": "Rb1 Mg14 C1\n1.0\n6.650147 0.228235 0.000000\n-3.127416 5.416843 0.000000\n0.000000 0.000000 10.387989\nRb Mg C\n1 14 1\ndirect\n0.109631 0.304815 0.125000 Rb\n0.171711 0.335855 0.625000 Mg\n0.152477 0.826238 0.625000 Mg\n0.610877 0.304833 0.125000 Mg\n0.650313 0.330648 0.625000 Mg\n0.610877 0.806043 0.125000 Mg\n0.650313 0.819664 0.625000 Mg\n0.340122 0.158249 0.376794 Mg\n0.340122 0.158249 0.873206 Mg\n0.340122 0.681874 0.376794 Mg\n0.340122 0.681874 0.873206 Mg\n0.825037 0.162519 0.399210 Mg\n0.825037 0.162519 0.850790 Mg\n0.838294 0.669148 0.358943 Mg\n0.838294 0.669148 0.891057 Mg\n0.356650 0.928325 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"C"
],
"chemical_system": "C-Mg-Rb",
"density": 1.9047740471198684,
"density_atomic": 0.04192660372506968,
"volume": 381.619272214814,
"volume_molar": 14.363531087539792,
"formula_full": "Rb1 Mg14 C1",
"formula_reduced": "RbMg14C",
"formula_anonymous": "ABC14",
"energy": -27.33550176,
"energy_per_atom": -1.70846886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.33550176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.484000Z",
"spacegroup": 38
},
{
"id": "mp-1198592",
"created_at": "2022-09-04T14:42:09.461787Z",
"structure_string": "B12 H12 O24\n1.0\n8.873701 0.000000 0.000000\n0.000000 6.925937 0.000000\n0.000000 0.106269 7.459933\nB H O\n12 12 24\ndirect\n0.788163 0.524618 0.241913 B\n0.288163 0.475382 0.258087 B\n0.211837 0.475382 0.758087 B\n0.711837 0.524618 0.741913 B\n0.836722 0.833189 0.101200 B\n0.336722 0.166811 0.398800 B\n0.163278 0.166811 0.898800 B\n0.663278 0.833189 0.601200 B\n0.043807 0.671094 0.269707 B\n0.543807 0.328906 0.230293 B\n0.956193 0.328906 0.730293 B\n0.456193 0.671094 0.769707 B\n0.137715 0.860389 0.474704 H\n0.637715 0.139611 0.025296 H\n0.862285 0.139611 0.525296 H\n0.362285 0.860389 0.974704 H\n0.871348 0.066722 0.954119 H\n0.371348 0.933278 0.545881 H\n0.128652 0.933278 0.045881 H\n0.628652 0.066722 0.454119 H\n0.049557 0.667967 0.561306 H\n0.549557 0.332033 0.938694 H\n0.950443 0.332033 0.438694 H\n0.450443 0.667967 0.061306 H\n0.694168 0.377035 0.286062 O\n0.194168 0.622965 0.213938 O\n0.305832 0.622965 0.713938 O\n0.805832 0.377035 0.786062 O\n0.938126 0.509644 0.293387 O\n0.438126 0.490356 0.206613 O\n0.061874 0.490356 0.706613 O\n0.561874 0.509644 0.793387 O\n0.737831 0.686889 0.148367 O\n0.237831 0.313111 0.351633 O\n0.262169 0.313111 0.851633 O\n0.762169 0.686889 0.648367 O\n0.986846 0.820728 0.147198 O\n0.486846 0.179272 0.352802 O\n0.013154 0.179272 0.852802 O\n0.513154 0.820728 0.647198 O\n0.784866 0.988090 0.001998 O\n0.284866 0.011910 0.498002 O\n0.215134 0.011910 0.998002 O\n0.715134 0.988090 0.501998 O\n0.052008 0.766170 0.458475 O\n0.552008 0.233830 0.041525 O\n0.947992 0.233830 0.541525 O\n0.447992 0.766170 0.958475 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 1.9044170578980093,
"density_atomic": 0.10469428676486017,
"volume": 458.4777401254605,
"volume_molar": 5.7521197632546315,
"formula_full": "B12 H12 O24",
"formula_reduced": "BHO2",
"formula_anonymous": "ABC2",
"energy": -348.03588581,
"energy_per_atom": -7.2507476210416675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.54788581,
"band_gap": 6.2786,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.842000Z",
"spacegroup": 14
},
{
"id": "mp-1203452",
"created_at": "2022-09-04T14:41:27.628473Z",
"structure_string": "K4 H4 C8 O16\n1.0\n4.489891 0.000000 0.000000\n0.000000 12.923757 0.000000\n-2.129705 0.000000 7.701241\nK H C O\n4 4 8 16\ndirect\n0.313800 0.932714 0.227229 K\n0.686200 0.432714 0.272771 K\n0.686200 0.067286 0.772771 K\n0.313800 0.567286 0.727229 K\n0.640309 0.775300 0.982280 H\n0.359691 0.275300 0.517720 H\n0.359691 0.224700 0.017720 H\n0.640309 0.724700 0.482280 H\n0.185795 0.652417 0.288878 C\n0.814205 0.152417 0.211122 C\n0.814205 0.347583 0.711122 C\n0.185795 0.847583 0.788878 C\n0.902506 0.672078 0.129218 C\n0.097494 0.172078 0.370782 C\n0.097494 0.327922 0.870782 C\n0.902506 0.827922 0.629218 C\n0.208933 0.563847 0.355411 O\n0.791067 0.063847 0.144589 O\n0.791067 0.436153 0.644589 O\n0.208933 0.936153 0.855411 O\n0.368332 0.728871 0.336433 O\n0.631668 0.228871 0.163567 O\n0.631668 0.271129 0.663567 O\n0.368332 0.771129 0.836433 O\n0.748617 0.599077 0.052238 O\n0.251383 0.099077 0.447762 O\n0.251383 0.400923 0.947762 O\n0.748617 0.900923 0.552238 O\n0.844907 0.770604 0.088013 O\n0.155093 0.270604 0.411987 O\n0.155093 0.229396 0.911987 O\n0.844907 0.729396 0.588013 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O",
"density": 1.9044013689962385,
"density_atomic": 0.07160851748864061,
"volume": 446.8742144407084,
"volume_molar": 8.409810691801159,
"formula_full": "K4 H4 C8 O16",
"formula_reduced": "KH(CO2)2",
"formula_anonymous": "ABC2D4",
"energy": -225.39161225,
"energy_per_atom": -7.0434878828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.68361225,
"band_gap": 3.1506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0353163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.496000Z",
"spacegroup": 14
},
{
"id": "mp-1192081",
"created_at": "2022-09-04T14:44:59.170911Z",
"structure_string": "Ga4 N4 Cl16\n1.0\n7.243868 0.000000 0.000000\n0.000000 9.603705 0.000000\n0.000000 0.000000 11.308144\nGa N Cl\n4 4 16\ndirect\n0.250000 0.188689 0.566165 Ga\n0.250000 0.311311 0.066165 Ga\n0.750000 0.811311 0.433835 Ga\n0.750000 0.688689 0.933835 Ga\n0.250000 0.823983 0.184047 N\n0.250000 0.676017 0.684047 N\n0.750000 0.176017 0.815953 N\n0.750000 0.323983 0.315953 N\n0.005080 0.325069 0.576354 Cl\n0.494920 0.174931 0.076354 Cl\n0.505080 0.674931 0.423646 Cl\n0.994920 0.825069 0.923646 Cl\n0.994920 0.674931 0.423646 Cl\n0.505080 0.825069 0.923646 Cl\n0.494920 0.325069 0.576354 Cl\n0.005080 0.174931 0.076354 Cl\n0.250000 0.050246 0.721172 Cl\n0.250000 0.449754 0.221172 Cl\n0.750000 0.949754 0.278828 Cl\n0.750000 0.550246 0.778828 Cl\n0.250000 0.075272 0.398353 Cl\n0.250000 0.424728 0.898353 Cl\n0.750000 0.924728 0.601647 Cl\n0.750000 0.575272 0.101647 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ga",
"N",
"Cl"
],
"chemical_system": "Cl-Ga-N",
"density": 1.9042995685836286,
"density_atomic": 0.030507777644260825,
"volume": 786.6846375981412,
"volume_molar": 19.739690088939977,
"formula_full": "Ga4 N4 Cl16",
"formula_reduced": "GaNCl4",
"formula_anonymous": "ABC4",
"energy": -78.20484039,
"energy_per_atom": -3.25853501625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.38084039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9598864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.282000Z",
"spacegroup": 62
},
{
"id": "mp-1198149",
"created_at": "2022-09-04T14:43:21.907995Z",
"structure_string": "Mn2 P6 C2 N4 O28\n1.0\n-7.216905 0.000000 0.000000\n-0.486155 -10.219236 0.000000\n3.515678 2.700455 9.739678\nMn P C N O\n2 6 2 4 28\ndirect\n0.867954 0.903945 0.171754 Mn\n0.132046 0.096055 0.828246 Mn\n0.184404 0.590811 0.814888 P\n0.815596 0.409189 0.185112 P\n0.984095 0.211700 0.365922 P\n0.015905 0.788300 0.634078 P\n0.945868 0.336138 0.631452 P\n0.054132 0.663862 0.368548 P\n0.106191 0.983855 0.040565 C\n0.893809 0.016145 0.959435 C\n0.501348 0.675546 0.776751 N\n0.498652 0.324454 0.223249 N\n0.382151 0.660116 0.319132 N\n0.617849 0.339884 0.680868 N\n0.169664 0.583023 0.945092 O\n0.830336 0.416977 0.054908 O\n0.413901 0.589658 0.814225 O\n0.586099 0.410342 0.185775 O\n0.910241 0.286640 0.239450 O\n0.089759 0.713360 0.760550 O\n0.896063 0.541541 0.313923 O\n0.103937 0.458459 0.686077 O\n0.864798 0.079653 0.309974 O\n0.135202 0.920347 0.690026 O\n0.198481 0.226680 0.428167 O\n0.801519 0.773320 0.571833 O\n0.875065 0.312048 0.471218 O\n0.124935 0.687952 0.528782 O\n0.765243 0.412882 0.675604 O\n0.234757 0.587118 0.324396 O\n0.008654 0.214818 0.680854 O\n0.991346 0.785182 0.319146 O\n0.755619 0.990265 0.997056 O\n0.244381 0.009735 0.002944 O\n0.877384 0.067449 0.859926 O\n0.122616 0.932551 0.140074 O\n0.622960 0.767518 0.101819 O\n0.377040 0.232482 0.898181 O\n0.256244 0.274999 0.965468 O\n0.743756 0.725001 0.034532 O\n0.550323 0.013233 0.468055 O\n0.449677 0.986767 0.531945 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"P",
"C",
"N",
"O"
],
"chemical_system": "C-Mn-N-O-P",
"density": 1.904278839286352,
"density_atomic": 0.058470293536471325,
"volume": 718.3134795415754,
"volume_molar": 10.299487818106542,
"formula_full": "Mn2 P6 C2 N4 O28",
"formula_reduced": "MnP3C(NO7)2",
"formula_anonymous": "ABC2D3E14",
"energy": -285.56558447,
"energy_per_atom": -6.799180582619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.72158447,
"band_gap": 0.2254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9995359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.817000Z",
"spacegroup": 2
},
{
"id": "mp-1023511",
"created_at": "2022-09-04T14:41:30.516389Z",
"structure_string": "Sr1 Mg15\n1.0\n3.304733 -5.723966 0.000000\n3.304733 5.723966 0.000000\n0.000000 0.000000 10.422882\nSr Mg\n1 15\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.009471 0.504736 0.500000 Mg\n0.998358 0.499179 0.000000 Mg\n0.495264 0.504736 0.500000 Mg\n0.500821 0.499179 0.000000 Mg\n0.495264 0.990529 0.500000 Mg\n0.500821 0.001642 0.000000 Mg\n0.170331 0.340662 0.240432 Mg\n0.170331 0.340662 0.759568 Mg\n0.170331 0.829669 0.240432 Mg\n0.170331 0.829669 0.759568 Mg\n0.659338 0.829669 0.240432 Mg\n0.659338 0.829669 0.759568 Mg\n0.666667 0.333333 0.253618 Mg\n0.666667 0.333333 0.746382 Mg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 1.9042484647206703,
"density_atomic": 0.04057595435783145,
"volume": 394.32221011732986,
"volume_molar": 14.841649088255354,
"formula_full": "Sr1 Mg15",
"formula_reduced": "SrMg15",
"formula_anonymous": "AB15",
"energy": -24.98551116,
"energy_per_atom": -1.5615944475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.98551116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.303000Z",
"spacegroup": 187
},
{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 0.293488 0.829768 H\n0.292696 0.470371 0.019255 H\n0.597453 0.422370 0.835902 H\n0.851012 0.269509 0.935320 H\n0.903821 0.340534 0.263245 H\n0.314366 0.732189 0.098286 H\n0.642508 0.093161 0.972579 H\n0.489060 0.186154 0.643405 H\n0.317764 0.206512 0.170232 H\n0.673363 0.962506 0.399479 H\n0.596179 0.840534 0.263245 H\n0.716998 0.622125 0.021001 H\n0.010035 0.014346 0.793637 H\n0.348777 0.500893 0.525638 H\n0.351012 0.230491 0.064680 H\n0.162359 0.504100 0.209404 H\n0.848777 0.999107 0.474362 H\n0.424654 0.696396 0.335328 H\n0.685123 0.835749 0.352956 H\n0.158161 0.891359 0.511069 H\n0.602336 0.044785 0.315124 H\n0.682236 0.793488 0.829768 H\n0.185123 0.664251 0.647044 H\n0.632580 0.496803 0.738394 H\n0.651223 0.499107 0.474362 H\n0.792696 0.029629 0.980745 H\n0.494369 0.613186 0.416723 H\n0.658161 0.608641 0.488931 H\n0.173363 0.537494 0.600521 H\n0.402547 0.577630 0.164098 H\n0.142508 0.406839 0.027421 H\n0.314877 0.164251 0.647044 H\n0.897664 0.544785 0.315124 H\n0.171540 0.538369 0.102767 H\n0.489965 0.514346 0.793637 H\n0.704279 0.034831 0.514387 H\n0.540294 0.030776 0.414492 H\n0.326637 0.037494 0.600521 H\n0.010940 0.686154 0.643405 H\n0.102336 0.455215 0.684876 H\n0.867420 0.996803 0.738394 H\n0.685634 0.267811 0.901714 H\n0.337641 0.004100 0.209404 H\n0.295721 0.965169 0.485613 H\n0.397664 0.955215 0.684876 H\n0.783002 0.122125 0.021001 H\n0.357492 0.906839 0.027421 H\n0.204279 0.465169 0.485613 H\n0.828460 0.461631 0.897233 H\n0.185634 0.232189 0.098286 H\n0.148988 0.730491 0.064680 H\n0.994369 0.886814 0.583277 H\n0.328460 0.038369 0.102767 H\n0.505631 0.386814 0.583277 H\n0.989060 0.313846 0.356595 H\n0.981853 0.106707 0.317241 H\n0.403821 0.159466 0.736755 H\n0.075346 0.196396 0.335328 H\n0.207304 0.970371 0.019255 H\n0.510940 0.813846 0.356595 H\n0.367420 0.503197 0.261606 H\n0.671540 0.961631 0.897233 H\n0.959706 0.530776 0.414492 H\n0.518147 0.606707 0.317241 H\n0.902547 0.922370 0.835902 H\n0.878245 0.573776 0.843648 H\n0.097453 0.077630 0.164098 H\n0.151223 0.000893 0.525638 H\n0.283002 0.377875 0.978999 H\n0.018147 0.893293 0.682759 H\n0.857492 0.593161 0.972579 H\n0.826637 0.462506 0.399479 H\n0.814366 0.767811 0.901714 H\n0.510035 0.485654 0.206363 H\n0.132580 0.003197 0.261606 H\n0.121755 0.426224 0.156352 H\n0.707304 0.529629 0.980745 H\n0.187387 0.481856 0.157131 C\n0.248800 0.903305 0.028404 C\n0.748941 0.176307 0.343163 C\n0.788800 0.253121 0.889906 C\n0.312613 0.981856 0.157131 C\n0.285881 0.442479 0.528529 C\n0.863200 0.128010 0.840923 C\n0.251200 0.403305 0.028404 C\n0.214119 0.942479 0.528529 C\n0.211200 0.746879 0.110094 C\n0.871182 0.529768 0.378245 C\n0.395545 0.193934 0.672330 C\n0.248941 0.323693 0.656837 C\n0.510583 0.652704 0.353982 C\n0.371182 0.970232 0.621755 C\n0.895545 0.306066 0.327670 C\n0.989417 0.152704 0.353982 C\n0.628818 0.029768 0.378245 C\n0.751059 0.676307 0.343163 C\n0.128818 0.470232 0.621755 C\n0.687387 0.018144 0.842869 C\n0.751200 0.096695 0.971596 C\n0.907163 0.992579 0.798181 C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.904096573081712,
"density_atomic": 0.0758902345153532,
"volume": 2635.3851885849476,
"volume_molar": 7.93533028123885,
"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
"formula_anonymous": "AB3C4D5E12",
"energy": -1062.97190051,
"energy_per_atom": -5.31485950255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.12390051,
"band_gap": 1.3002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
},
{
"id": "mp-736513",
"created_at": "2022-09-04T14:39:32.316524Z",
"structure_string": "Co1 B12 H28 N2 O30\n1.0\n11.141408 0.000000 0.000000\n-2.437001 7.534261 0.000000\n-0.645185 -0.262056 7.532662\nCo B H N O\n1 12 28 2 30\ndirect\n0.000000 0.000000 0.000000 Co\n0.829196 0.884059 0.298414 B\n0.170804 0.115941 0.701586 B\n0.669519 0.795663 0.987265 B\n0.330481 0.204337 0.012735 B\n0.872046 0.651773 0.108483 B\n0.127954 0.348227 0.891517 B\n0.891641 0.715323 0.435381 B\n0.108359 0.284677 0.564619 B\n0.538964 0.955009 0.237802 B\n0.461036 0.044991 0.762198 B\n0.649712 0.560613 0.856342 B\n0.350288 0.439387 0.143658 B\n0.023604 0.031922 0.349280 H\n0.976396 0.968078 0.650720 H\n0.719780 0.896962 0.816329 H\n0.280220 0.103038 0.183671 H\n0.119933 0.603327 0.038271 H\n0.880067 0.396673 0.961729 H\n0.886983 0.744596 0.697192 H\n0.113017 0.255404 0.302808 H\n0.386843 0.059388 0.422858 H\n0.613157 0.940612 0.577142 H\n0.611669 0.375078 0.705761 H\n0.388331 0.624922 0.294239 H\n0.683316 0.438246 0.482383 H\n0.316684 0.561754 0.517617 H\n0.785865 0.479629 0.316020 H\n0.214135 0.520371 0.683980 H\n0.823770 0.342966 0.354590 H\n0.176230 0.657034 0.645410 H\n0.619645 0.360227 0.269925 H\n0.380355 0.639773 0.730075 H\n0.694977 0.122560 0.032881 H\n0.305023 0.877440 0.967119 H\n0.868286 0.211129 0.028973 H\n0.131714 0.788871 0.971027 H\n0.706693 0.146149 0.537132 H\n0.293307 0.853851 0.462868 H\n0.795378 0.230377 0.720664 H\n0.204622 0.769623 0.279336 H\n0.728202 0.403803 0.354807 N\n0.271798 0.596197 0.645193 N\n0.971959 0.962325 0.246381 O\n0.028041 0.037675 0.753619 O\n0.793186 0.855505 0.884146 O\n0.206814 0.144495 0.115854 O\n0.055310 0.679705 0.059187 O\n0.944690 0.320295 0.940813 O\n0.915684 0.679835 0.585754 O\n0.084316 0.320165 0.414246 O\n0.403540 0.033149 0.293494 O\n0.596460 0.966851 0.706506 O\n0.576979 0.460503 0.715739 O\n0.423021 0.539497 0.284261 O\n0.884134 0.840912 0.446018 O\n0.115866 0.159088 0.553982 O\n0.672214 0.955706 0.357462 O\n0.327786 0.044294 0.642538 O\n0.534083 0.881593 0.064146 O\n0.465917 0.118407 0.935854 O\n0.585305 0.675676 0.873187 O\n0.414695 0.324324 0.126813 O\n0.873538 0.620973 0.275619 O\n0.126462 0.379027 0.724381 O\n0.776365 0.546383 0.971897 O\n0.223635 0.453617 0.028103 O\n0.777034 0.772323 0.135517 O\n0.222966 0.227677 0.864483 O\n0.820077 0.141600 0.077260 O\n0.179923 0.858400 0.922740 O\n0.709457 0.229611 0.625733 O\n0.290543 0.770389 0.374267 O\n",
"nsites": 73,
"nelements": 5,
"elements": [
"Co",
"B",
"H",
"N",
"O"
],
"chemical_system": "B-Co-H-N-O",
"density": 1.9036527979396212,
"density_atomic": 0.11544992105745852,
"volume": 632.3087909576697,
"volume_molar": 5.216236360181509,
"formula_full": "Co1 B12 H28 N2 O30",
"formula_reduced": "CoB12H28(NO15)2",
"formula_anonymous": "AB2C12D28E30",
"energy": -392.67596309,
"energy_per_atom": -5.379122782054794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.42796309,
"band_gap": 0.6787999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.727000Z",
"spacegroup": 2
}
]
}