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=-decomposes_to&page=10230",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10228",
"results": [
{
"id": "mp-1183643",
"created_at": "2022-09-04T14:40:56.961330Z",
"structure_string": "Cd1 Au3\n1.0\n-2.080267 2.080267 4.322384\n2.080267 -2.080267 4.322384\n2.080267 2.080267 -4.322384\nCd Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Au"
],
"chemical_system": "Au-Cd",
"density": 15.608990946797828,
"density_atomic": 0.053461174243528996,
"volume": 74.82065361637964,
"volume_molar": 11.264512695826031,
"formula_full": "Cd1 Au3",
"formula_reduced": "CdAu3",
"formula_anonymous": "AB3",
"energy": -11.24299924,
"energy_per_atom": -2.81074981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.24299924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.258000Z",
"spacegroup": 139
},
{
"id": "mp-1211309",
"created_at": "2022-09-04T14:40:56.962392Z",
"structure_string": "Th8 B16 Ru16\n1.0\n6.466321 0.000000 0.000000\n0.000000 6.466321 0.000000\n-3.233161 -3.233161 13.968128\nTh B Ru\n8 16 16\ndirect\n0.125000 0.375000 0.250000 Th\n0.125000 0.875000 0.250000 Th\n0.125000 0.875000 0.750000 Th\n0.625000 0.375000 0.250000 Th\n0.625000 0.875000 0.750000 Th\n0.625000 0.875000 0.250000 Th\n0.625000 0.375000 0.750000 Th\n0.125000 0.375000 0.750000 Th\n0.415592 0.248402 0.559479 B\n0.143887 0.311077 0.559479 B\n0.561077 0.165592 0.059479 B\n0.334408 0.938923 0.940521 B\n0.834408 0.501598 0.940521 B\n0.498402 0.893887 0.059479 B\n0.606113 0.001598 0.940521 B\n0.106113 0.438923 0.940521 B\n0.188923 0.356113 0.440521 B\n0.688923 0.584408 0.440521 B\n0.251598 0.084408 0.440521 B\n0.751598 0.856113 0.440521 B\n0.915592 0.811077 0.559479 B\n0.643887 0.748402 0.559479 B\n0.998402 0.665592 0.059479 B\n0.061077 0.393887 0.059479 B\n0.513157 0.285829 0.430204 Ru\n0.917048 0.144375 0.430204 Ru\n0.394375 0.263157 0.930204 Ru\n0.236843 0.105625 0.069796 Ru\n0.736843 0.464171 0.069796 Ru\n0.535829 0.667048 0.930204 Ru\n0.832952 0.964171 0.069796 Ru\n0.332952 0.605625 0.069796 Ru\n0.355625 0.582952 0.569796 Ru\n0.855625 0.486843 0.569796 Ru\n0.214171 0.986843 0.569796 Ru\n0.714171 0.082952 0.569796 Ru\n0.013157 0.644375 0.430204 Ru\n0.417048 0.785829 0.430204 Ru\n0.035829 0.763157 0.930204 Ru\n0.894375 0.167048 0.930204 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Th",
"B",
"Ru"
],
"chemical_system": "B-Ru-Th",
"density": 10.367182323629851,
"density_atomic": 0.06848686160666392,
"volume": 584.0536281211039,
"volume_molar": 8.793132899834955,
"formula_full": "Th8 B16 Ru16",
"formula_reduced": "Th(BRu)2",
"formula_anonymous": "AB2C2",
"energy": -314.52641162,
"energy_per_atom": -7.8631602905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.52641162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.479000Z",
"spacegroup": 142
},
{
"id": "mp-13499",
"created_at": "2022-09-04T14:40:56.965289Z",
"structure_string": "Ho4 Mg8\n1.0\n3.018597 -5.228364 0.000000\n3.018597 5.228364 0.000000\n0.000000 0.000000 9.775462\nHo Mg\n4 8\ndirect\n0.333333 0.666667 0.935854 Ho\n0.666667 0.333333 0.435854 Ho\n0.666667 0.333333 0.064146 Ho\n0.333333 0.666667 0.564146 Ho\n0.828958 0.657917 0.750000 Mg\n0.171042 0.828958 0.250000 Mg\n0.657917 0.828958 0.250000 Mg\n0.342083 0.171042 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.171042 0.342083 0.250000 Mg\n0.828958 0.171042 0.750000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ho",
"Mg"
],
"chemical_system": "Ho-Mg",
"density": 4.596748454817636,
"density_atomic": 0.038890453441472836,
"volume": 308.5590148250414,
"volume_molar": 15.484881833694384,
"formula_full": "Ho4 Mg8",
"formula_reduced": "HoMg2",
"formula_anonymous": "AB2",
"energy": -31.824317279999995,
"energy_per_atom": -2.6520264399999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.824317279999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.756000Z",
"spacegroup": 194
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-1199694",
"created_at": "2022-09-04T14:40:56.968851Z",
"structure_string": "Na16 Mo8 O48\n1.0\n8.592269 0.000000 0.000000\n0.000000 10.463344 0.000000\n0.000000 0.000000 15.649523\nNa Mo O\n16 8 48\ndirect\n0.166632 0.496069 0.056089 Na\n0.666632 0.003931 0.943911 Na\n0.833368 0.996069 0.443911 Na\n0.333368 0.503931 0.556089 Na\n0.833368 0.503931 0.943911 Na\n0.333368 0.996069 0.056089 Na\n0.166632 0.003931 0.556089 Na\n0.666632 0.496069 0.443911 Na\n0.283448 0.429647 0.869681 Na\n0.783448 0.070353 0.130319 Na\n0.716552 0.929647 0.630319 Na\n0.216552 0.570353 0.369681 Na\n0.716552 0.570353 0.130319 Na\n0.216552 0.929647 0.869681 Na\n0.283448 0.070353 0.369681 Na\n0.783448 0.429647 0.630319 Na\n0.021189 0.204960 0.968741 Mo\n0.521189 0.295040 0.031259 Mo\n0.978811 0.704960 0.531259 Mo\n0.478811 0.795040 0.468741 Mo\n0.978811 0.795040 0.031259 Mo\n0.478811 0.704960 0.968741 Mo\n0.021189 0.295040 0.468741 Mo\n0.521189 0.204960 0.531259 Mo\n0.057294 0.372475 0.939976 O\n0.557294 0.127525 0.060024 O\n0.942706 0.872475 0.560024 O\n0.442706 0.627525 0.439976 O\n0.942706 0.627525 0.060024 O\n0.442706 0.872475 0.939976 O\n0.057294 0.127525 0.439976 O\n0.557294 0.372475 0.560024 O\n0.977494 0.192943 0.079870 O\n0.477494 0.307057 0.920130 O\n0.022506 0.692943 0.420130 O\n0.522506 0.807057 0.579870 O\n0.022506 0.807057 0.920130 O\n0.522506 0.692943 0.079870 O\n0.977494 0.307057 0.579870 O\n0.477494 0.192943 0.420130 O\n0.191931 0.109841 0.947639 O\n0.691931 0.390159 0.052361 O\n0.808069 0.609841 0.552361 O\n0.308069 0.890159 0.447639 O\n0.808069 0.890159 0.052361 O\n0.308069 0.609841 0.947639 O\n0.191931 0.390159 0.447639 O\n0.691931 0.109841 0.552361 O\n0.862012 0.144883 0.907585 O\n0.362012 0.355117 0.092415 O\n0.137988 0.644883 0.592415 O\n0.637988 0.855117 0.407585 O\n0.137988 0.855117 0.092415 O\n0.637988 0.644883 0.907585 O\n0.862012 0.355117 0.407585 O\n0.362012 0.144883 0.592415 O\n0.652868 0.090840 0.285231 O\n0.152868 0.409160 0.714769 O\n0.347132 0.590840 0.214769 O\n0.847132 0.909160 0.785231 O\n0.347132 0.909160 0.714769 O\n0.847132 0.590840 0.285231 O\n0.652868 0.409160 0.785231 O\n0.152868 0.090840 0.214769 O\n0.954126 0.521159 0.260270 O\n0.454126 0.978841 0.739730 O\n0.045874 0.021159 0.239730 O\n0.545874 0.478841 0.760270 O\n0.045874 0.478841 0.739730 O\n0.545874 0.021159 0.260270 O\n0.954126 0.978841 0.760270 O\n0.454126 0.521159 0.239730 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 2.246379609465386,
"density_atomic": 0.05117443104330722,
"volume": 1406.9526232557191,
"volume_molar": 11.76787047207943,
"formula_full": "Na16 Mo8 O48",
"formula_reduced": "Na2MoO6",
"formula_anonymous": "AB2C6",
"energy": -442.86798703,
"energy_per_atom": -6.150944264305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.52398703,
"band_gap": 0.5598000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.085000Z",
"spacegroup": 61
},
{
"id": "mp-1519733",
"created_at": "2022-09-04T14:40:56.972662Z",
"structure_string": "Nd1 Eu1 Hf1 Mn1 O6\n1.0\n-0.000000 -4.032105 -4.032105\n4.032105 0.000000 -4.032105\n4.032105 -4.032105 0.000000\nNd Eu Hf Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Mn\n0.748196 0.251804 0.251804 O\n0.251804 0.748196 0.748196 O\n0.748196 0.251804 0.748196 O\n0.251804 0.748196 0.251804 O\n0.748196 0.748196 0.251804 O\n0.251804 0.251804 0.748196 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Nd",
"Eu",
"Hf",
"Mn",
"O"
],
"chemical_system": "Eu-Hf-Mn-Nd-O",
"density": 7.923945453035332,
"density_atomic": 0.07627364571305581,
"volume": 131.1068837278391,
"volume_molar": 7.895441084140005,
"formula_full": "Nd1 Eu1 Hf1 Mn1 O6",
"formula_reduced": "NdEuHfMnO6",
"formula_anonymous": "ABCDE6",
"energy": -95.71321417,
"energy_per_atom": -9.571321417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.92321417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.282000Z",
"spacegroup": 216
},
{
"id": "mp-760048",
"created_at": "2022-09-04T14:40:57.132296Z",
"structure_string": "Li8 Co4 O4 F8\n1.0\n0.000178 -2.091526 -2.091170\n12.579023 2.062801 -2.062911\n0.017552 -4.177526 4.176748\nLi Co O F\n8 4 4 8\ndirect\n0.000018 0.994233 0.996946 Li\n0.999983 0.994231 0.496972 Li\n0.500003 0.505764 0.503025 Li\n0.500012 0.505764 0.003054 Li\n0.000001 0.670363 0.835205 Li\n0.000003 0.670354 0.335205 Li\n0.500003 0.829641 0.664794 Li\n0.500000 0.829633 0.164795 Li\n0.499843 0.166265 0.332348 Co\n0.999995 0.333738 0.667656 Co\n0.500074 0.166325 0.832297 Co\n0.000047 0.333681 0.167716 Co\n0.000283 0.161163 0.580527 O\n0.999618 0.161109 0.080496 O\n0.500210 0.338842 0.419471 O\n0.499784 0.338886 0.919502 O\n0.500120 0.989465 0.744040 F\n0.499925 0.989424 0.244046 F\n0.999995 0.510574 0.755950 F\n0.000069 0.510536 0.255948 F\n0.500006 0.669139 0.584643 F\n0.500005 0.669138 0.084661 F\n0.000003 0.830864 0.415362 F\n0.000001 0.830866 0.915343 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.8298900182383693,
"density_atomic": 0.1091264817129648,
"volume": 219.9282852637654,
"volume_molar": 5.518496212349288,
"formula_full": "Li8 Co4 O4 F8",
"formula_reduced": "Li2CoOF2",
"formula_anonymous": "ABC2D2",
"energy": -138.7120246,
"energy_per_atom": -5.779667691666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.7160246,
"band_gap": 0.1825000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0011763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.979000Z",
"spacegroup": 129
},
{
"id": "mp-23457",
"created_at": "2022-09-04T14:40:56.950236Z",
"structure_string": "P12 Br24 N12\n1.0\n7.016462 0.000000 0.000000\n0.000000 14.310172 0.000000\n0.000000 0.000000 15.246231\nP Br N\n12 24 12\ndirect\n0.579816 0.750000 0.944247 P\n0.079816 0.250000 0.555753 P\n0.420184 0.250000 0.055753 P\n0.920184 0.750000 0.444247 P\n0.443131 0.847243 0.089324 P\n0.943131 0.152757 0.410676 P\n0.556869 0.347243 0.910676 P\n0.056869 0.652757 0.589324 P\n0.556869 0.152757 0.910676 P\n0.056869 0.847243 0.589324 P\n0.443131 0.652757 0.089324 P\n0.943131 0.347243 0.410676 P\n0.416729 0.750000 0.820113 Br\n0.916729 0.250000 0.679887 Br\n0.583271 0.250000 0.179887 Br\n0.083271 0.750000 0.320113 Br\n0.876303 0.750000 0.898063 Br\n0.376303 0.250000 0.601937 Br\n0.123697 0.250000 0.101937 Br\n0.623697 0.750000 0.398063 Br\n0.168145 0.922266 0.081352 Br\n0.668145 0.077734 0.418648 Br\n0.831855 0.422266 0.918648 Br\n0.331855 0.577734 0.581352 Br\n0.831855 0.077734 0.918648 Br\n0.331855 0.922266 0.581352 Br\n0.168145 0.577734 0.081352 Br\n0.668145 0.422266 0.418648 Br\n0.611149 0.938392 0.175968 Br\n0.111149 0.061608 0.324032 Br\n0.388851 0.438392 0.824032 Br\n0.888851 0.561608 0.675968 Br\n0.388851 0.061608 0.824032 Br\n0.888851 0.938392 0.675968 Br\n0.611149 0.561608 0.175968 Br\n0.111149 0.438392 0.324032 Br\n0.408062 0.750000 0.138801 N\n0.908062 0.250000 0.361199 N\n0.591938 0.250000 0.861199 N\n0.091938 0.750000 0.638801 N\n0.540237 0.846232 0.994563 N\n0.040237 0.153768 0.505437 N\n0.459763 0.346232 0.005437 N\n0.959763 0.653768 0.494563 N\n0.459763 0.153768 0.005437 N\n0.959763 0.846232 0.494563 N\n0.540237 0.653768 0.994563 N\n0.040237 0.346232 0.505437 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"P",
"Br",
"N"
],
"chemical_system": "Br-N-P",
"density": 2.6656940403883858,
"density_atomic": 0.03135564295582165,
"volume": 1530.8249321383498,
"volume_molar": 19.205923375530396,
"formula_full": "P12 Br24 N12",
"formula_reduced": "PBr2N",
"formula_anonymous": "ABC2",
"energy": -236.83826876,
"energy_per_atom": -4.934130599166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.69026876,
"band_gap": 2.9555,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.373000Z",
"spacegroup": 62
},
{
"id": "mp-1206359",
"created_at": "2022-09-04T14:40:57.001824Z",
"structure_string": "Er2 Si3 Pt3\n1.0\n2.871271 0.000000 0.000000\n0.000000 2.871271 0.000000\n0.000000 0.000000 20.178050\nEr Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.753688 Er\n0.500000 0.500000 0.246312 Er\n0.500000 0.500000 0.383993 Si\n0.500000 0.500000 0.616007 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.113249 Pt\n0.500000 0.500000 0.886751 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Er",
"Si",
"Pt"
],
"chemical_system": "Er-Pt-Si",
"density": 10.022284114321351,
"density_atomic": 0.048090846760728105,
"volume": 166.35182241234628,
"volume_molar": 12.522426128120902,
"formula_full": "Er2 Si3 Pt3",
"formula_reduced": "Er2(SiPt)3",
"formula_anonymous": "A2B3C3",
"energy": -40.53608412,
"energy_per_atom": -5.067010515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.74908412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.732000Z",
"spacegroup": 123
},
{
"id": "mp-558087",
"created_at": "2022-09-04T14:40:57.013759Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n7.304669 0.000000 0.000000\n1.624256 10.156301 0.000000\n3.644743 1.652298 10.027420\nNa Ca Si O\n4 6 12 32\ndirect\n0.177212 0.418845 0.175476 Na\n0.917629 0.865389 0.479522 Na\n0.082371 0.134611 0.520478 Na\n0.822788 0.581155 0.824524 Na\n0.845104 0.875187 0.120129 Ca\n0.351471 0.865574 0.112008 Ca\n0.154896 0.124813 0.879871 Ca\n0.418940 0.849880 0.484622 Ca\n0.581060 0.150120 0.515378 Ca\n0.648529 0.134426 0.887992 Ca\n0.253780 0.601264 0.360631 Si\n0.185554 0.401995 0.626864 Si\n0.351625 0.416360 0.849922 Si\n0.450132 0.126590 0.231306 Si\n0.773442 0.312789 0.076101 Si\n0.814446 0.598005 0.373136 Si\n0.648375 0.583640 0.150078 Si\n0.981332 0.867322 0.768809 Si\n0.746220 0.398736 0.639369 Si\n0.549868 0.873410 0.768694 Si\n0.018668 0.132678 0.231191 Si\n0.226558 0.687211 0.923899 Si\n0.294376 0.501367 0.490196 O\n0.559620 0.265987 0.175224 O\n0.743624 0.754776 0.371289 O\n0.065637 0.023600 0.130696 O\n0.257999 0.757894 0.359151 O\n0.705624 0.498633 0.509804 O\n0.112153 0.912583 0.616881 O\n0.440380 0.734013 0.824776 O\n0.222075 0.182152 0.237121 O\n0.256376 0.245224 0.628711 O\n0.579965 0.450976 0.771405 O\n0.934363 0.976400 0.869304 O\n0.260463 0.521750 0.958047 O\n0.420035 0.549024 0.228595 O\n0.074135 0.722163 0.836366 O\n0.887847 0.087417 0.383119 O\n0.742001 0.242106 0.640849 O\n0.653214 0.736939 0.081956 O\n0.451453 0.978079 0.873532 O\n0.051202 0.560810 0.348820 O\n0.739537 0.478250 0.041953 O\n0.777925 0.817848 0.762879 O\n0.852650 0.248861 0.942043 O\n0.346786 0.263061 0.918044 O\n0.554628 0.932983 0.617149 O\n0.147350 0.751139 0.057957 O\n0.780621 0.542140 0.251229 O\n0.219379 0.457860 0.748771 O\n0.925865 0.277837 0.163634 O\n0.445372 0.067017 0.382851 O\n0.948798 0.439190 0.651180 O\n0.548547 0.021921 0.126468 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si",
"density": 2.63714012517293,
"density_atomic": 0.07258860482477675,
"volume": 743.918417089732,
"volume_molar": 8.296261891982882,
"formula_full": "Na4 Ca6 Si12 O32",
"formula_reduced": "Na2Ca3(Si3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy": -416.06170855,
"energy_per_atom": -7.70484645462963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.07770855,
"band_gap": 4.2736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.140000Z",
"spacegroup": 2
},
{
"id": "mp-685233",
"created_at": "2022-09-04T14:40:57.039133Z",
"structure_string": "Li6 Mn20 O40\n1.0\n5.036454 -0.013397 2.913836\n1.674246 4.735483 2.899879\n-0.219059 -0.248886 29.531694\nLi Mn O\n6 20 40\ndirect\n0.142321 0.136122 0.617087 Li\n0.872406 0.873924 0.175949 Li\n0.854479 0.875152 0.379044 Li\n0.862567 0.884211 0.573802 Li\n0.883452 0.883855 0.769767 Li\n0.856994 0.872333 0.979668 Li\n0.157583 0.102484 0.227490 Mn\n0.391430 0.444982 0.043721 Mn\n0.507884 0.487387 0.107504 Mn\n0.510861 0.491679 0.201156 Mn\n0.160775 0.115808 0.421522 Mn\n0.507884 0.967206 0.107504 Mn\n0.506483 0.498478 0.302022 Mn\n0.509352 0.501707 0.397447 Mn\n0.506483 0.984931 0.302022 Mn\n0.502472 0.500710 0.500050 Mn\n0.008990 0.504359 0.696458 Mn\n0.511717 0.506829 0.594925 Mn\n0.502472 0.996566 0.500050 Mn\n0.504025 0.506113 0.696151 Mn\n0.022259 0.515197 0.889469 Mn\n0.504025 0.009108 0.696151 Mn\n0.517111 0.025816 0.888437 Mn\n0.511068 0.511320 0.793258 Mn\n0.517111 0.514887 0.888437 Mn\n0.546039 0.567540 0.963776 Mn\n0.246175 0.200482 0.065771 O\n0.279349 0.227980 0.152938 O\n0.246175 0.724490 0.065771 O\n0.703964 0.237911 0.064043 O\n0.278133 0.242358 0.252320 O\n0.286983 0.719258 0.154900 O\n0.707709 0.277858 0.156318 O\n0.701008 0.740637 0.063543 O\n0.280902 0.249231 0.344127 O\n0.278133 0.717911 0.252320 O\n0.723187 0.250694 0.255085 O\n0.707709 0.732842 0.156318 O\n0.286392 0.247889 0.447978 O\n0.283836 0.737229 0.348341 O\n0.702030 0.748903 0.260033 O\n0.702675 0.288584 0.351055 O\n0.297723 0.257686 0.537381 O\n0.286392 0.725828 0.447978 O\n0.730112 0.260717 0.449691 O\n0.702675 0.753467 0.351055 O\n0.284084 0.741307 0.546660 O\n0.262786 0.265152 0.651696 O\n0.694481 0.289132 0.551798 O\n0.703066 0.750312 0.459262 O\n0.262786 0.713580 0.651696 O\n0.273329 0.273073 0.736105 O\n0.694481 0.757397 0.551798 O\n0.712241 0.270820 0.649224 O\n0.282543 0.282240 0.843478 O\n0.299729 0.745691 0.741778 O\n0.744587 0.299399 0.741519 O\n0.741699 0.739436 0.655886 O\n0.284525 0.284170 0.929427 O\n0.282543 0.717827 0.843478 O\n0.721476 0.282857 0.842562 O\n0.744587 0.748420 0.741519 O\n0.279885 0.781698 0.931344 O\n0.772398 0.285771 0.933238 O\n0.751871 0.750416 0.849459 O\n0.772398 0.775639 0.933238 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.161319927097025,
"density_atomic": 0.09289931888045404,
"volume": 710.4465435847923,
"volume_molar": 6.482438012004688,
"formula_full": "Li6 Mn20 O40",
"formula_reduced": "Li3Mn10O20",
"formula_anonymous": "A3B10C20",
"energy": -504.73360014,
"energy_per_atom": -7.64747879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.89360014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9996337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.635000Z",
"spacegroup": 8
},
{
"id": "mp-1036838",
"created_at": "2022-09-04T14:40:57.056253Z",
"structure_string": "Sr1 Mg30 Ni1 O32\n1.0\n8.597868 0.000000 0.000000\n0.000000 8.597868 0.000000\n0.000000 0.000000 8.587370\nSr Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.254740 0.244567 Mg\n0.000000 0.254740 0.755433 Mg\n0.000000 0.745260 0.244567 Mg\n0.000000 0.745260 0.755433 Mg\n0.500000 0.250221 0.249449 Mg\n0.500000 0.250221 0.750551 Mg\n0.500000 0.749779 0.249449 Mg\n0.500000 0.749779 0.750551 Mg\n0.254740 0.000000 0.244567 Mg\n0.254740 0.000000 0.755433 Mg\n0.250221 0.500000 0.249449 Mg\n0.250221 0.500000 0.750551 Mg\n0.745260 0.000000 0.244567 Mg\n0.745260 0.000000 0.755433 Mg\n0.749779 0.500000 0.249449 Mg\n0.749779 0.500000 0.750551 Mg\n0.249588 0.249588 0.000000 Mg\n0.254906 0.254906 0.500000 Mg\n0.249588 0.750412 0.000000 Mg\n0.254906 0.745094 0.500000 Mg\n0.750412 0.249588 0.000000 Mg\n0.745094 0.254906 0.500000 Mg\n0.750412 0.750412 0.000000 Mg\n0.745094 0.745094 0.500000 Mg\n0.000000 0.000000 0.000000 Ni\n0.254807 0.000000 0.000000 O\n0.269922 0.000000 0.500000 O\n0.250643 0.500000 0.000000 O\n0.253595 0.500000 0.500000 O\n0.745193 0.000000 0.000000 O\n0.730078 0.000000 0.500000 O\n0.749357 0.500000 0.000000 O\n0.746405 0.500000 0.500000 O\n0.249307 0.249307 0.250164 O\n0.249307 0.249307 0.749836 O\n0.249307 0.750693 0.250164 O\n0.249307 0.750693 0.749836 O\n0.750693 0.249307 0.250164 O\n0.750693 0.249307 0.749836 O\n0.750693 0.750693 0.250164 O\n0.750693 0.750693 0.749836 O\n0.000000 0.000000 0.230422 O\n0.000000 0.000000 0.769578 O\n0.000000 0.500000 0.246275 O\n0.000000 0.500000 0.753725 O\n0.500000 0.000000 0.246275 O\n0.500000 0.000000 0.753725 O\n0.500000 0.500000 0.249198 O\n0.500000 0.500000 0.750802 O\n0.000000 0.254807 0.000000 O\n0.000000 0.269922 0.500000 O\n0.000000 0.745193 0.000000 O\n0.000000 0.730078 0.500000 O\n0.500000 0.250643 0.000000 O\n0.500000 0.253595 0.500000 O\n0.500000 0.749357 0.000000 O\n0.500000 0.746405 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Sr",
"density": 3.629300271104951,
"density_atomic": 0.10081804042490536,
"volume": 634.8070219403897,
"volume_molar": 5.973276939939743,
"formula_full": "Sr1 Mg30 Ni1 O32",
"formula_reduced": "SrMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -403.07160411,
"energy_per_atom": -6.29799381421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.54660411,
"band_gap": 9.4057,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.175000Z",
"spacegroup": 123
}
]
}