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=-structure_string&page=12098",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=12096",
"results": [
{
"id": "mp-34782",
"created_at": "2022-09-04T14:46:31.638253Z",
"structure_string": "Al12 Fe6 O24\n1.0\n5.816773 -0.005330 0.007172\n2.903736 5.045548 0.008326\n8.737968 5.054317 14.331347\nAl Fe O\n12 6 24\ndirect\n0.497727 0.496693 0.167883 Al\n0.499142 0.499105 0.333465 Al\n0.497025 0.002401 0.169119 Al\n0.003127 0.495486 0.169511 Al\n0.497572 0.501298 0.499387 Al\n0.501561 0.501460 0.664556 Al\n0.498152 0.002057 0.499113 Al\n0.500416 0.497953 0.831937 Al\n0.999622 0.502207 0.498509 Al\n0.501692 0.005105 0.831462 Al\n0.007159 0.499007 0.831693 Al\n0.878636 0.877320 0.955373 Al\n0.128105 0.127331 0.042653 Fe\n0.121013 0.123305 0.377281 Fe\n0.127091 0.125249 0.707275 Fe\n0.879337 0.879126 0.287515 Fe\n0.871218 0.872389 0.626511 Fe\n0.498324 0.497229 0.002540 Fe\n0.243478 0.243738 0.101868 O\n0.263749 0.261258 0.238600 O\n0.247560 0.708392 0.098263 O\n0.710191 0.245794 0.099055 O\n0.303756 0.731849 0.244412 O\n0.262845 0.265916 0.422786 O\n0.732155 0.303355 0.244743 O\n0.261075 0.267150 0.567813 O\n0.265442 0.702346 0.421540 O\n0.749164 0.749085 0.083997 O\n0.699723 0.266249 0.422911 O\n0.732160 0.731033 0.245202 O\n0.292939 0.734120 0.578558 O\n0.269476 0.266930 0.753575 O\n0.732574 0.295635 0.578107 O\n0.732622 0.735596 0.431331 O\n0.266712 0.263332 0.901003 O\n0.271261 0.702185 0.753201 O\n0.703983 0.270404 0.752359 O\n0.735812 0.737775 0.576699 O\n0.263086 0.759528 0.906237 O\n0.759133 0.262470 0.906932 O\n0.731916 0.729376 0.770049 O\n0.762268 0.761762 0.904978 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.119351321977705,
"density_atomic": 0.09991111761331056,
"volume": 420.37363812257655,
"volume_molar": 6.027498144208233,
"formula_full": "Al12 Fe6 O24",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -335.85423643,
"energy_per_atom": -7.9965294388095245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.83023643,
"band_gap": 2.5346,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.167000Z",
"spacegroup": 8
},
{
"id": "mp-34978",
"created_at": "2022-09-04T14:44:11.373635Z",
"structure_string": "Al12 Fe6 O24\n1.0\n2.912565 -5.044710 0.000000\n2.912565 5.044710 0.000000\n0.000000 0.000000 14.316964\nAl Fe O\n12 6 24\ndirect\n0.830014 0.169986 0.168324 Al\n0.661953 0.830977 0.498666 Al\n0.339973 0.169986 0.168324 Al\n0.000000 0.000000 0.333469 Al\n0.830014 0.660027 0.168324 Al\n0.169023 0.830977 0.498666 Al\n0.497118 0.994237 0.831494 Al\n0.333333 0.666667 0.664601 Al\n0.169023 0.338047 0.498666 Al\n0.497118 0.502882 0.831494 Al\n0.005763 0.502882 0.831494 Al\n0.000000 0.000000 0.955312 Al\n0.333333 0.666667 0.043274 Fe\n0.666667 0.333333 0.002237 Fe\n0.666667 0.333333 0.376605 Fe\n0.000000 0.000000 0.707867 Fe\n0.333333 0.666667 0.287643 Fe\n0.666667 0.333333 0.625689 Fe\n0.510658 0.489342 0.100889 O\n0.666667 0.333333 0.238285 O\n0.978683 0.489342 0.100889 O\n0.510658 0.021317 0.100889 O\n0.854220 0.145780 0.422955 O\n0.142728 0.285457 0.245290 O\n0.714543 0.857272 0.245290 O\n0.000000 0.000000 0.568002 O\n0.291560 0.145780 0.422955 O\n0.000000 0.000000 0.084008 O\n0.854220 0.708440 0.422955 O\n0.142728 0.857272 0.245290 O\n0.187989 0.812011 0.753370 O\n0.477694 0.955388 0.577308 O\n0.044612 0.522306 0.577308 O\n0.333333 0.666667 0.901195 O\n0.624022 0.812011 0.753370 O\n0.333333 0.666667 0.431193 O\n0.187989 0.375978 0.753370 O\n0.477694 0.522306 0.577308 O\n0.832433 0.664867 0.905872 O\n0.335133 0.167567 0.905872 O\n0.666667 0.333333 0.770406 O\n0.832433 0.167567 0.905872 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.115963792019576,
"density_atomic": 0.09982895615690368,
"volume": 420.71961499815285,
"volume_molar": 6.032458909552104,
"formula_full": "Al12 Fe6 O24",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -333.67697409,
"energy_per_atom": -7.944689859285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.65297409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0011486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.388000Z",
"spacegroup": 156
},
{
"id": "mp-505229",
"created_at": "2022-09-04T14:47:09.630347Z",
"structure_string": "Al12 Fe4 Si8\n1.0\n6.065562 0.000000 0.000000\n0.000000 6.072298 0.000000\n0.000000 0.000000 9.483552\nAl Fe Si\n12 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.140393 0.633596 0.863790 Al\n0.640393 0.866404 0.136210 Al\n0.859607 0.633596 0.636210 Al\n0.359607 0.866404 0.363790 Al\n0.859607 0.366404 0.136210 Al\n0.359607 0.133596 0.863790 Al\n0.140393 0.366404 0.363790 Al\n0.640393 0.133596 0.636210 Al\n0.000000 0.011164 0.250000 Fe\n0.500000 0.488836 0.750000 Fe\n0.000000 0.988836 0.750000 Fe\n0.500000 0.511164 0.250000 Fe\n0.162794 0.671170 0.154440 Si\n0.662794 0.828830 0.845560 Si\n0.837206 0.671170 0.345560 Si\n0.337206 0.828830 0.654440 Si\n0.837206 0.328830 0.845560 Si\n0.337206 0.171170 0.154440 Si\n0.162794 0.328830 0.654440 Si\n0.662794 0.171170 0.345560 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 3.6692948600365276,
"density_atomic": 0.06870938938427888,
"volume": 349.2972389227977,
"volume_molar": 8.764654749468495,
"formula_full": "Al12 Fe4 Si8",
"formula_reduced": "Al3FeSi2",
"formula_anonymous": "AB2C3",
"energy": -127.80232559,
"energy_per_atom": -5.325096899583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.37032559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0394406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.963000Z",
"spacegroup": 60
},
{
"id": "mp-1214903",
"created_at": "2022-09-04T14:47:29.372142Z",
"structure_string": "Al12 Fe4 Si4 B4 O36\n1.0\n5.833527 0.000000 0.000000\n0.000000 10.461323 0.000000\n0.000000 0.000000 11.237627\nAl Fe Si B O\n12 4 4 4 36\ndirect\n0.250000 0.273270 0.052007 Al\n0.750000 0.726730 0.947993 Al\n0.750000 0.773270 0.447993 Al\n0.250000 0.226730 0.552007 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.406408 0.281325 Fe\n0.750000 0.593592 0.718675 Fe\n0.750000 0.906408 0.218675 Fe\n0.250000 0.093592 0.781325 Fe\n0.250000 0.065040 0.236324 Si\n0.750000 0.934960 0.763676 Si\n0.750000 0.565040 0.263676 Si\n0.250000 0.434960 0.736324 Si\n0.250000 0.748987 0.000068 B\n0.750000 0.251013 0.999932 B\n0.750000 0.248987 0.499932 B\n0.250000 0.751013 0.500068 B\n0.045820 0.680961 0.000953 O\n0.954180 0.319039 0.999047 O\n0.954180 0.180961 0.499047 O\n0.545820 0.319039 0.999047 O\n0.045820 0.819039 0.500953 O\n0.454180 0.680961 0.000953 O\n0.454180 0.819039 0.500953 O\n0.545820 0.180961 0.499047 O\n0.024503 0.006070 0.169540 O\n0.975497 0.993930 0.830460 O\n0.975497 0.506070 0.330460 O\n0.524503 0.993930 0.830460 O\n0.024503 0.493930 0.669540 O\n0.475497 0.006070 0.169540 O\n0.475497 0.493930 0.669540 O\n0.524503 0.506070 0.330460 O\n0.250000 0.452838 0.095836 O\n0.750000 0.547162 0.904164 O\n0.750000 0.952838 0.404164 O\n0.250000 0.047162 0.595836 O\n0.250000 0.221904 0.208342 O\n0.750000 0.778096 0.791658 O\n0.750000 0.721904 0.291658 O\n0.250000 0.278096 0.708342 O\n0.250000 0.025908 0.378222 O\n0.750000 0.974092 0.621778 O\n0.750000 0.525908 0.121778 O\n0.250000 0.474092 0.878222 O\n0.250000 0.382502 0.480800 O\n0.750000 0.617498 0.519200 O\n0.750000 0.882502 0.019200 O\n0.250000 0.117498 0.980800 O\n0.250000 0.621588 0.495774 O\n0.750000 0.378412 0.504226 O\n0.750000 0.121588 0.004226 O\n0.250000 0.878412 0.995774 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Al",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Fe-O-Si",
"density": 3.0962291222849307,
"density_atomic": 0.08749008002903787,
"volume": 685.7920347093758,
"volume_molar": 6.883226941844444,
"formula_full": "Al12 Fe4 Si4 B4 O36",
"formula_reduced": "Al3FeSiBO9",
"formula_anonymous": "ABCD3E9",
"energy": -482.76087579,
"energy_per_atom": -8.0460145965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.00487579,
"band_gap": 3.9052,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.533000Z",
"spacegroup": 62
},
{
"id": "mp-570001",
"created_at": "2022-09-04T14:48:23.389020Z",
"structure_string": "Al12 Fe2\n1.0\n3.220141 -3.715009 0.000000\n3.220141 3.715009 0.000000\n0.000000 0.000000 8.816226\nAl Fe\n12 2\ndirect\n0.322598 0.677402 0.000000 Al\n0.145905 0.145905 0.597893 Al\n0.322598 0.677402 0.500000 Al\n0.854095 0.854095 0.402107 Al\n0.392175 0.028487 0.250000 Al\n0.677402 0.322598 0.500000 Al\n0.145905 0.145905 0.902107 Al\n0.607825 0.971513 0.750000 Al\n0.971513 0.607825 0.750000 Al\n0.028487 0.392175 0.250000 Al\n0.854095 0.854095 0.097893 Al\n0.677402 0.322598 0.000000 Al\n0.460069 0.460069 0.750000 Fe\n0.539931 0.539931 0.250000 Fe\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 3.428138323625311,
"density_atomic": 0.06637133706324158,
"volume": 210.93442771327892,
"volume_molar": 9.073405820138648,
"formula_full": "Al12 Fe2",
"formula_reduced": "Al6Fe",
"formula_anonymous": "AB6",
"energy": -64.62876939,
"energy_per_atom": -4.616340670714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.62876939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.210000Z",
"spacegroup": 63
},
{
"id": "mp-34728",
"created_at": "2022-09-04T14:39:30.033953Z",
"structure_string": "Al12 Cu6 O24\n1.0\n2.874848 -4.979382 0.000000\n2.874848 4.979382 0.000000\n0.000000 0.000000 14.186365\nAl Cu O\n12 6 24\ndirect\n0.830922 0.169078 0.832820 Al\n0.830922 0.661844 0.832820 Al\n0.165743 0.834257 0.499085 Al\n0.338156 0.169078 0.832820 Al\n0.333333 0.666667 0.712016 Al\n0.333333 0.666667 0.333916 Al\n0.165743 0.331486 0.499085 Al\n0.498851 0.501149 0.167277 Al\n0.668514 0.834257 0.499085 Al\n0.498851 0.997702 0.167277 Al\n0.002298 0.501149 0.167277 Al\n0.000000 0.000000 0.042183 Al\n0.333333 0.666667 0.959382 Cu\n0.666667 0.333333 0.997463 Cu\n0.666667 0.333333 0.622806 Cu\n0.000000 0.000000 0.292621 Cu\n0.000000 0.000000 0.662327 Cu\n0.666667 0.333333 0.375554 Cu\n0.514149 0.485851 0.906136 O\n0.666667 0.333333 0.762490 O\n0.514149 0.028297 0.906136 O\n0.971703 0.485851 0.906136 O\n0.846963 0.153037 0.571939 O\n0.677507 0.838754 0.759280 O\n0.000000 0.000000 0.909385 O\n0.000000 0.000000 0.430488 O\n0.846963 0.693927 0.571939 O\n0.161246 0.322493 0.759280 O\n0.306073 0.153037 0.571939 O\n0.161246 0.838754 0.759280 O\n0.042716 0.521358 0.423685 O\n0.186856 0.813144 0.246270 O\n0.333333 0.666667 0.582639 O\n0.478642 0.957284 0.423685 O\n0.333333 0.666667 0.098241 O\n0.186856 0.373712 0.246270 O\n0.626288 0.813144 0.246270 O\n0.478642 0.521358 0.423685 O\n0.337708 0.168854 0.090142 O\n0.666667 0.333333 0.228722 O\n0.831146 0.662292 0.090142 O\n0.831146 0.168854 0.090142 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.452475069564431,
"density_atomic": 0.10340887958254003,
"volume": 406.1546761704925,
"volume_molar": 5.823620548168865,
"formula_full": "Al12 Cu6 O24",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy": -299.91246604,
"energy_per_atom": -7.1407730009523815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.42446604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0378445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.207000Z",
"spacegroup": 156
},
{
"id": "mp-1228485",
"created_at": "2022-09-04T14:41:50.434471Z",
"structure_string": "Al12 Cr4 O24\n1.0\n-0.000506 5.634448 4.426451\n-4.880383 -2.817185 4.426972\n7.319218 -4.225492 -0.001293\nAl Cr O\n12 4 24\ndirect\n0.973155 0.473169 0.648738 Al\n0.473143 0.973159 0.648728 Al\n0.223212 0.223202 0.148823 Al\n0.723181 0.723173 0.148783 Al\n0.975235 0.975237 0.650128 Al\n0.475250 0.475230 0.650127 Al\n0.225225 0.725244 0.150164 Al\n0.725226 0.225237 0.150168 Al\n0.528970 0.028961 0.352616 Al\n0.028977 0.528957 0.352623 Al\n0.779009 0.779016 0.852669 Al\n0.279008 0.279024 0.852677 Al\n0.527410 0.527402 0.351580 Cr\n0.277385 0.777390 0.851557 Cr\n0.027476 0.027493 0.351636 Cr\n0.777495 0.277450 0.851649 Cr\n0.044653 0.704117 0.594498 O\n0.544639 0.204079 0.594503 O\n0.294562 0.454044 0.094441 O\n0.794545 0.954029 0.094434 O\n0.780519 0.968294 0.747281 O\n0.280508 0.468296 0.747287 O\n0.030439 0.718202 0.247303 O\n0.530433 0.218227 0.247322 O\n0.798074 0.950804 0.406879 O\n0.298077 0.450856 0.406914 O\n0.047946 0.700753 0.906898 O\n0.547857 0.200760 0.906931 O\n0.729983 0.528205 0.244689 O\n0.229964 0.028174 0.244634 O\n0.979915 0.278330 0.744550 O\n0.479916 0.778318 0.744534 O\n0.709869 0.548396 0.607886 O\n0.209870 0.048404 0.607914 O\n0.959754 0.298432 0.107708 O\n0.459708 0.798444 0.107638 O\n0.447642 0.810549 0.405891 O\n0.947641 0.310582 0.405913 O\n0.697657 0.560783 0.906042 O\n0.197676 0.060776 0.906051 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.165256974913486,
"density_atomic": 0.10956617377447198,
"volume": 365.07617836810573,
"volume_molar": 5.496350335639001,
"formula_full": "Al12 Cr4 O24",
"formula_reduced": "Al3CrO6",
"formula_anonymous": "AB3C6",
"energy": -328.22807848,
"energy_per_atom": -8.205701962000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.74407848,
"band_gap": 3.8929,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.214000Z",
"spacegroup": 146
},
{
"id": "mp-674336",
"created_at": "2022-09-04T14:40:19.628972Z",
"structure_string": "Al12 Co6 O24\n1.0\n2.891824 -5.008786 0.000000\n2.891824 5.008786 0.000000\n0.000000 0.000000 14.196635\nAl Co O\n12 6 24\ndirect\n0.666667 0.333333 0.914128 Al\n0.163822 0.327643 0.791006 Al\n0.163822 0.836178 0.791006 Al\n0.672357 0.836178 0.791006 Al\n0.832530 0.665060 0.457669 Al\n0.000000 0.000000 0.623714 Al\n0.832530 0.167470 0.457669 Al\n0.334940 0.167470 0.457669 Al\n0.497765 0.995530 0.126234 Al\n0.666667 0.333333 0.291351 Al\n0.497765 0.502235 0.126234 Al\n0.004470 0.502235 0.126234 Al\n0.000000 0.000000 0.002888 Co\n0.666667 0.333333 0.666205 Co\n0.333333 0.666667 0.960521 Co\n0.333333 0.666667 0.584657 Co\n0.333333 0.666667 0.334418 Co\n0.000000 0.000000 0.246928 Co\n0.005738 0.502869 0.865865 O\n0.333333 0.666667 0.727509 O\n0.497131 0.502869 0.865865 O\n0.497131 0.994262 0.865865 O\n0.852621 0.705243 0.711709 O\n0.705643 0.852821 0.536660 O\n0.852621 0.147379 0.711709 O\n0.000000 0.000000 0.388462 O\n0.147179 0.852821 0.536660 O\n0.000000 0.000000 0.861218 O\n0.147179 0.294357 0.536660 O\n0.294757 0.147379 0.711709 O\n0.377498 0.188749 0.202758 O\n0.518930 0.037860 0.379918 O\n0.518930 0.481070 0.379918 O\n0.666667 0.333333 0.043430 O\n0.666667 0.333333 0.527244 O\n0.811251 0.188749 0.202758 O\n0.811251 0.622502 0.202758 O\n0.962140 0.481070 0.379918 O\n0.179419 0.358839 0.055330 O\n0.179419 0.820581 0.055330 O\n0.333333 0.666667 0.196740 O\n0.641161 0.820581 0.055330 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.285419975764659,
"density_atomic": 0.10212440599783724,
"volume": 411.26310199434073,
"volume_molar": 5.8968673562003735,
"formula_full": "Al12 Co6 O24",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -326.13113425,
"energy_per_atom": -7.765027005952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.81513425,
"band_gap": 2.274700000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.999944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.680000Z",
"spacegroup": 156
},
{
"id": "mp-37621",
"created_at": "2022-09-04T14:43:06.560250Z",
"structure_string": "Al12 Co6 O24\n1.0\n2.884631 5.011826 0.000000\n-2.884631 5.011826 0.000000\n0.000000 0.099215 14.158640\nAl Co O\n12 6 24\ndirect\n0.331667 0.331667 0.914722 Al\n0.832503 0.329544 0.792014 Al\n0.834016 0.834016 0.792176 Al\n0.329544 0.832503 0.792014 Al\n0.166778 0.666041 0.457827 Al\n0.999723 0.999723 0.624282 Al\n0.166632 0.166632 0.457836 Al\n0.666041 0.166778 0.457827 Al\n0.504216 0.996155 0.125103 Al\n0.333303 0.333303 0.291126 Al\n0.502534 0.502534 0.125023 Al\n0.996155 0.504216 0.125103 Al\n0.001108 0.001108 0.002340 Co\n0.333119 0.333119 0.666598 Co\n0.666663 0.666663 0.960497 Co\n0.666484 0.666484 0.584908 Co\n0.666440 0.666440 0.334020 Co\n0.999788 0.999788 0.247230 Co\n0.991308 0.501457 0.867904 O\n0.666939 0.666939 0.727612 O\n0.497961 0.497961 0.864113 O\n0.501457 0.991308 0.867904 O\n0.146065 0.706237 0.712056 O\n0.295779 0.851109 0.536780 O\n0.146234 0.146234 0.712429 O\n0.000380 0.000380 0.388622 O\n0.852089 0.852089 0.537004 O\n0.998650 0.998650 0.861258 O\n0.851109 0.295779 0.536780 O\n0.706237 0.146065 0.712056 O\n0.623998 0.188599 0.202501 O\n0.481194 0.038534 0.379929 O\n0.480233 0.480233 0.379770 O\n0.334073 0.334073 0.043914 O\n0.332571 0.332571 0.527361 O\n0.188016 0.188016 0.201922 O\n0.188599 0.623998 0.202501 O\n0.038534 0.481194 0.379929 O\n0.819335 0.365855 0.051740 O\n0.824192 0.824192 0.056549 O\n0.665594 0.665594 0.196142 O\n0.365855 0.819335 0.051740 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.305021753101776,
"density_atomic": 0.10259152937859708,
"volume": 409.39052428983626,
"volume_molar": 5.8700175311514124,
"formula_full": "Al12 Co6 O24",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -326.0754408,
"energy_per_atom": -7.763700971428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.7594408,
"band_gap": 2.4719000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9971372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.548000Z",
"spacegroup": 8
},
{
"id": "mp-1215069",
"created_at": "2022-09-04T14:44:01.041122Z",
"structure_string": "Al12 Co4 P16 O64\n1.0\n7.246172 5.134448 0.000000\n-7.246172 5.134448 0.000000\n0.000000 0.761200 28.546540\nAl Co P O\n12 4 16 64\ndirect\n0.166682 0.116932 0.693166 Al\n0.833318 0.883068 0.306834 Al\n0.883068 0.833318 0.806834 Al\n0.116932 0.166682 0.193166 Al\n0.346922 0.356708 0.557101 Al\n0.653078 0.643292 0.442899 Al\n0.643292 0.653078 0.942899 Al\n0.356708 0.346922 0.057101 Al\n0.717538 0.977351 0.617058 Al\n0.282462 0.022649 0.382942 Al\n0.022649 0.282462 0.882942 Al\n0.977351 0.717538 0.117058 Al\n0.496949 0.206659 0.866832 Co\n0.503051 0.793341 0.133168 Co\n0.793341 0.503051 0.633168 Co\n0.206659 0.496949 0.366832 Co\n0.719569 0.978318 0.883397 P\n0.280431 0.021682 0.116603 P\n0.021682 0.280431 0.616603 P\n0.978318 0.719569 0.383397 P\n0.183062 0.137394 0.803353 P\n0.816938 0.862606 0.196647 P\n0.862606 0.816938 0.696647 P\n0.137394 0.183062 0.303353 P\n0.642407 0.670778 0.554857 P\n0.357593 0.329222 0.445143 P\n0.329222 0.357593 0.945143 P\n0.670778 0.642407 0.054857 P\n0.488795 0.187378 0.632901 P\n0.511205 0.812622 0.367099 P\n0.812622 0.511205 0.867099 P\n0.187378 0.488795 0.132901 P\n0.609303 0.339597 0.653416 O\n0.390697 0.660403 0.346584 O\n0.660403 0.390697 0.846584 O\n0.339597 0.609303 0.153416 O\n0.186214 0.180420 0.750997 O\n0.813786 0.819580 0.249003 O\n0.819580 0.813786 0.749003 O\n0.180420 0.186214 0.250997 O\n0.754792 0.915968 0.835850 O\n0.245208 0.084032 0.164150 O\n0.084032 0.245208 0.664150 O\n0.915968 0.754792 0.335850 O\n0.918744 0.039575 0.188102 O\n0.081256 0.960425 0.811898 O\n0.960425 0.081256 0.311898 O\n0.039575 0.918744 0.688102 O\n0.348444 0.122812 0.667915 O\n0.651556 0.877188 0.332085 O\n0.877188 0.651556 0.832085 O\n0.122812 0.348444 0.167915 O\n0.654843 0.835438 0.573601 O\n0.345157 0.164562 0.426399 O\n0.164562 0.345157 0.926399 O\n0.835438 0.654843 0.073601 O\n0.585792 0.050336 0.877197 O\n0.414208 0.949664 0.122803 O\n0.949664 0.414208 0.622803 O\n0.050336 0.585792 0.377197 O\n0.752928 0.887750 0.669142 O\n0.247072 0.112250 0.330858 O\n0.112250 0.247072 0.830858 O\n0.887750 0.752928 0.169142 O\n0.566194 0.058486 0.626222 O\n0.433806 0.941514 0.373778 O\n0.941514 0.433806 0.873778 O\n0.058486 0.566194 0.126222 O\n0.661644 0.840452 0.919244 O\n0.338356 0.159548 0.080756 O\n0.159548 0.338356 0.580756 O\n0.840452 0.661644 0.419244 O\n0.354930 0.162883 0.818385 O\n0.645070 0.837117 0.181615 O\n0.837117 0.645070 0.681615 O\n0.162883 0.354930 0.318385 O\n0.429399 0.225261 0.585037 O\n0.570601 0.774739 0.414963 O\n0.774739 0.570601 0.914963 O\n0.225261 0.429399 0.085037 O\n0.472041 0.554367 0.564768 O\n0.527959 0.445633 0.435232 O\n0.445633 0.527959 0.935232 O\n0.554367 0.472041 0.064768 O\n0.677175 0.688850 0.502016 O\n0.322825 0.311150 0.497984 O\n0.311150 0.322825 0.997984 O\n0.688850 0.677175 0.002016 O\n0.391102 0.232169 0.921600 O\n0.608898 0.767831 0.078400 O\n0.767831 0.608898 0.578400 O\n0.232169 0.391102 0.421600 O\n0.871775 0.105009 0.901319 O\n0.128225 0.894991 0.098681 O\n0.894991 0.128225 0.598681 O\n0.105009 0.871775 0.401319 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Al",
"Co",
"P",
"O"
],
"chemical_system": "Al-Co-O-P",
"density": 1.625282258392896,
"density_atomic": 0.045194476704270466,
"volume": 2124.1533700716327,
"volume_molar": 13.3249485316664,
"formula_full": "Al12 Co4 P16 O64",
"formula_reduced": "Al3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -745.68926141,
"energy_per_atom": -7.767596473020833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -695.16926141,
"band_gap": 1.6574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.859000Z",
"spacegroup": 15
},
{
"id": "mp-1228607",
"created_at": "2022-09-04T14:39:11.140965Z",
"structure_string": "Al12 Co4\n1.0\n0.000000 4.087027 0.000000\n-0.002769 0.000000 7.519158\n7.639604 2.043513 -3.748189\nAl Co\n12 4\ndirect\n0.238094 0.398792 0.523812 Al\n0.755911 0.589489 0.488178 Al\n0.407398 0.790043 0.185204 Al\n0.579211 0.243758 0.841579 Al\n0.790603 0.902965 0.418795 Al\n0.191637 0.105182 0.616725 Al\n0.498988 0.003119 0.002023 Al\n0.586526 0.602549 0.826948 Al\n0.402736 0.398591 0.194529 Al\n0.125945 0.836824 0.748110 Al\n0.868241 0.156509 0.263518 Al\n0.981252 0.518730 0.037495 Al\n0.986309 0.823513 0.027381 Co\n0.007442 0.183922 0.985116 Co\n0.280921 0.723589 0.438158 Co\n0.712786 0.276823 0.574428 Co\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 3.958118797666111,
"density_atomic": 0.06816334461129445,
"volume": 234.73026582308947,
"volume_molar": 8.834866883867889,
"formula_full": "Al12 Co4",
"formula_reduced": "Al3Co",
"formula_anonymous": "AB3",
"energy": -79.87290173,
"energy_per_atom": -4.992056358125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.87290173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.490000Z",
"spacegroup": 8
},
{
"id": "mp-1198361",
"created_at": "2022-09-04T14:42:09.669624Z",
"structure_string": "Al12 Bi48 Cl48\n1.0\n9.214830 -15.960554 0.000000\n9.214830 15.960554 0.000000\n0.000000 0.000000 13.420083\nAl Bi Cl\n12 48 48\ndirect\n0.000000 0.000000 0.130261 Al\n0.000000 0.000000 0.630261 Al\n0.054838 0.693914 0.412547 Al\n0.306086 0.360924 0.412547 Al\n0.639076 0.945162 0.412547 Al\n0.945162 0.306086 0.912547 Al\n0.693914 0.639076 0.912547 Al\n0.360924 0.054838 0.912547 Al\n0.666667 0.333333 0.218971 Al\n0.333333 0.666667 0.718971 Al\n0.666667 0.333333 0.687667 Al\n0.333333 0.666667 0.187667 Al\n0.051101 0.315666 0.550468 Bi\n0.684334 0.735435 0.550468 Bi\n0.264565 0.948899 0.550468 Bi\n0.948899 0.684334 0.050468 Bi\n0.315666 0.264565 0.050468 Bi\n0.735435 0.051101 0.050468 Bi\n0.958255 0.424138 0.281588 Bi\n0.575862 0.534117 0.281588 Bi\n0.465883 0.041745 0.281588 Bi\n0.041745 0.575862 0.781588 Bi\n0.424138 0.465883 0.781588 Bi\n0.534117 0.958255 0.781588 Bi\n0.857873 0.231161 0.272856 Bi\n0.768839 0.626712 0.272856 Bi\n0.373288 0.142127 0.272856 Bi\n0.142127 0.768839 0.772856 Bi\n0.231161 0.373288 0.772856 Bi\n0.626712 0.857873 0.772856 Bi\n0.856081 0.223876 0.502516 Bi\n0.776124 0.632205 0.502516 Bi\n0.367795 0.143919 0.502516 Bi\n0.143919 0.776124 0.002516 Bi\n0.223876 0.367795 0.002516 Bi\n0.632205 0.856081 0.002516 Bi\n0.053981 0.326260 0.229921 Bi\n0.673740 0.727721 0.229921 Bi\n0.272279 0.946019 0.229921 Bi\n0.946019 0.673740 0.729921 Bi\n0.326260 0.272279 0.729921 Bi\n0.727721 0.053981 0.729921 Bi\n0.124683 0.460161 0.395832 Bi\n0.539839 0.664522 0.395832 Bi\n0.335478 0.875317 0.395832 Bi\n0.875317 0.539839 0.895832 Bi\n0.460161 0.335478 0.895832 Bi\n0.664522 0.124683 0.895832 Bi\n0.957134 0.416885 0.512291 Bi\n0.583115 0.540249 0.512291 Bi\n0.459751 0.042866 0.512291 Bi\n0.042866 0.583115 0.012291 Bi\n0.416885 0.459751 0.012291 Bi\n0.540249 0.957134 0.012291 Bi\n0.980591 0.182192 0.384093 Bi\n0.817808 0.798400 0.384093 Bi\n0.201600 0.019409 0.384093 Bi\n0.019409 0.817808 0.884093 Bi\n0.182192 0.201600 0.884093 Bi\n0.798400 0.980591 0.884093 Bi\n0.780635 0.442272 0.165902 Cl\n0.557728 0.338363 0.165902 Cl\n0.661637 0.219365 0.165902 Cl\n0.219365 0.557728 0.665902 Cl\n0.442272 0.661637 0.665902 Cl\n0.338363 0.780635 0.665902 Cl\n0.930255 0.583769 0.404187 Cl\n0.416231 0.346487 0.404187 Cl\n0.653513 0.069745 0.404187 Cl\n0.069745 0.416231 0.904187 Cl\n0.583769 0.653513 0.904187 Cl\n0.346487 0.930255 0.904187 Cl\n0.781384 0.441107 0.634888 Cl\n0.558893 0.340277 0.634888 Cl\n0.659723 0.218616 0.634888 Cl\n0.218616 0.558893 0.134888 Cl\n0.441107 0.659723 0.134888 Cl\n0.340277 0.781384 0.134888 Cl\n0.129762 0.676070 0.522697 Cl\n0.323930 0.453692 0.522697 Cl\n0.546308 0.870238 0.522697 Cl\n0.870238 0.323930 0.022697 Cl\n0.676070 0.546308 0.022697 Cl\n0.453692 0.129762 0.022697 Cl\n0.883777 0.290048 0.770294 Cl\n0.709952 0.593729 0.770294 Cl\n0.406271 0.116223 0.770294 Cl\n0.116223 0.709952 0.270294 Cl\n0.290048 0.406271 0.270294 Cl\n0.593729 0.883777 0.270294 Cl\n0.666667 0.333333 0.848659 Cl\n0.333333 0.666667 0.348659 Cl\n0.000000 0.000000 0.968488 Cl\n0.000000 0.000000 0.468488 Cl\n0.098416 0.120015 0.183650 Cl\n0.879985 0.978401 0.183650 Cl\n0.021599 0.901584 0.183650 Cl\n0.901584 0.879985 0.683650 Cl\n0.120015 0.021599 0.683650 Cl\n0.978401 0.098416 0.683650 Cl\n0.666667 0.333333 0.378546 Cl\n0.333333 0.666667 0.878546 Cl\n0.039095 0.798240 0.452598 Cl\n0.201760 0.240854 0.452598 Cl\n0.759146 0.960905 0.452598 Cl\n0.960905 0.201760 0.952598 Cl\n0.798240 0.759146 0.952598 Cl\n0.240854 0.039095 0.952598 Cl\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Cl"
],
"chemical_system": "Al-Bi-Cl",
"density": 5.071691198175095,
"density_atomic": 0.027359192084832454,
"volume": 3947.4849865860497,
"volume_molar": 22.011398367785095,
"formula_full": "Al12 Bi48 Cl48",
"formula_reduced": "Al(BiCl)4",
"formula_anonymous": "AB4C4",
"energy": -439.57522917,
"energy_per_atom": -4.070141010833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.10322917,
"band_gap": 1.4598000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3928259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.853000Z",
"spacegroup": 173
}
]
}