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_atomic&page=12143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=12141",
"results": [
{
"id": "mp-1002105",
"created_at": "2022-09-04T14:45:11.014902Z",
"structure_string": "V1 N1\n1.0\n2.548104 0.000000 0.000000\n0.000000 2.548104 0.000000\n0.000000 0.000000 2.548104\nV N\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"V",
"N"
],
"chemical_system": "N-V",
"density": 6.518756638027997,
"density_atomic": 0.12088670684624148,
"volume": 16.544416273526625,
"volume_molar": 4.981640179560601,
"formula_full": "V1 N1",
"formula_reduced": "VN",
"formula_anonymous": "AB",
"energy": -18.74770589,
"energy_per_atom": -9.373852945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38670589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.411000Z",
"spacegroup": 221
},
{
"id": "mp-1174246",
"created_at": "2022-09-04T14:42:15.320664Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.693514 0.000000 0.000000\n-1.434718 6.244536 0.000000\n-2.822724 -1.428571 5.583267\nLi Co O\n7 5 12\ndirect\n0.758367 0.001430 0.495791 Li\n0.248731 0.320557 0.833390 Li\n0.252626 0.672837 0.164816 Li\n0.747374 0.327163 0.835184 Li\n0.241633 0.998570 0.504209 Li\n0.751269 0.679443 0.166610 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.499698 0.327356 0.327137 Co\n0.001716 0.667456 0.667819 Co\n0.998284 0.332544 0.332181 Co\n0.500302 0.672644 0.672863 Co\n0.114958 0.983200 0.757987 O\n0.639785 0.341213 0.116834 O\n0.627034 0.648312 0.436947 O\n0.131087 0.320707 0.100186 O\n0.636593 0.974333 0.754035 O\n0.136100 0.655465 0.438623 O\n0.363407 0.025667 0.245965 O\n0.863900 0.344535 0.561377 O\n0.868913 0.679293 0.899814 O\n0.372966 0.351688 0.563053 O\n0.885042 0.016800 0.242013 O\n0.360215 0.658787 0.883166 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.477477187299098,
"density_atomic": 0.12090444789445254,
"volume": 198.50386332313911,
"volume_molar": 4.980909193065606,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -150.29446794999998,
"energy_per_atom": -6.262269497916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.86046795,
"band_gap": 0.4598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.964000Z",
"spacegroup": 2
},
{
"id": "mp-1245595",
"created_at": "2022-09-04T14:47:19.694247Z",
"structure_string": "Cr2 Ni2 N4\n1.0\n2.763942 0.000000 0.000000\n-1.381971 2.381881 0.000000\n0.000000 0.000000 10.049433\nCr Ni N\n2 2 4\ndirect\n0.345454 0.690907 0.250000 Cr\n0.654546 0.309093 0.750000 Cr\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.679377 0.358755 0.131118 N\n0.320623 0.641245 0.868882 N\n0.320623 0.641245 0.631118 N\n0.679377 0.358755 0.368882 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"N"
],
"chemical_system": "Cr-N-Ni",
"density": 6.962642392504889,
"density_atomic": 0.12092036306003039,
"volume": 66.15924561877502,
"volume_molar": 4.980253621145955,
"formula_full": "Cr2 Ni2 N4",
"formula_reduced": "CrNiN2",
"formula_anonymous": "ABC2",
"energy": -65.02468692,
"energy_per_atom": -8.128085865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.58068692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3259213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.075000Z",
"spacegroup": 63
},
{
"id": "mp-697008",
"created_at": "2022-09-04T14:40:56.896245Z",
"structure_string": "Cu2 H24 N4 O4 F8\n1.0\n4.622717 5.441296 0.000000\n-4.622717 5.441296 0.000000\n0.000000 2.484286 6.904001\nCu H N O F\n2 24 4 4 8\ndirect\n0.800326 0.199674 0.750000 Cu\n0.199674 0.800326 0.250000 Cu\n0.367165 0.153696 0.417939 H\n0.846304 0.632835 0.082061 H\n0.632835 0.846304 0.582061 H\n0.153696 0.367165 0.917939 H\n0.463692 0.195448 0.590860 H\n0.804552 0.536308 0.909140 H\n0.536308 0.804552 0.409140 H\n0.195448 0.463692 0.090860 H\n0.224155 0.264133 0.599534 H\n0.735867 0.775845 0.900466 H\n0.775845 0.735867 0.400466 H\n0.264133 0.224155 0.099534 H\n0.390626 0.386118 0.418506 H\n0.613882 0.609374 0.081494 H\n0.609374 0.613882 0.581494 H\n0.386118 0.390626 0.918506 H\n0.913985 0.164701 0.393594 H\n0.835299 0.086015 0.106406 H\n0.086015 0.835299 0.606406 H\n0.164701 0.913985 0.893594 H\n0.903806 0.396771 0.388722 H\n0.603229 0.096194 0.111278 H\n0.096194 0.603229 0.611278 H\n0.396771 0.903806 0.888722 H\n0.360584 0.249045 0.508454 N\n0.750955 0.639416 0.991546 N\n0.639416 0.750955 0.491546 N\n0.249045 0.360584 0.008454 N\n0.852768 0.268335 0.465972 O\n0.731665 0.147232 0.034028 O\n0.147232 0.731665 0.534028 O\n0.268335 0.852768 0.965972 O\n0.588443 0.411557 0.750000 F\n0.411557 0.588443 0.250000 F\n0.012433 0.987567 0.750000 F\n0.987567 0.012433 0.250000 F\n0.032933 0.410582 0.750509 F\n0.589418 0.967067 0.749491 F\n0.967067 0.589418 0.249491 F\n0.410582 0.032933 0.250509 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 2.023768820277222,
"density_atomic": 0.12092575023455555,
"volume": 347.3205658723145,
"volume_molar": 4.980031753633167,
"formula_full": "Cu2 H24 N4 O4 F8",
"formula_reduced": "CuH12N2(OF2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -209.79670814,
"energy_per_atom": -4.995159717619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.90870814,
"band_gap": 0.7082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.888000Z",
"spacegroup": 15
},
{
"id": "mp-27892",
"created_at": "2022-09-04T14:46:52.713253Z",
"structure_string": "B20 H44 N8\n1.0\n5.183949 5.847055 0.000000\n-5.183949 5.847055 0.000000\n0.000000 1.341653 9.820254\nB H N\n20 44 8\ndirect\n0.561800 0.226265 0.142234 B\n0.773735 0.438200 0.357766 B\n0.438200 0.773735 0.857766 B\n0.226265 0.561800 0.642234 B\n0.786213 0.180575 0.162999 B\n0.819425 0.213787 0.337001 B\n0.213787 0.819425 0.837001 B\n0.180575 0.786213 0.662999 B\n0.717337 0.384029 0.078247 B\n0.615971 0.282663 0.421753 B\n0.282663 0.615971 0.921753 B\n0.384029 0.717337 0.578247 B\n0.865790 0.369810 0.201167 B\n0.630190 0.134210 0.298833 B\n0.134210 0.630190 0.798833 B\n0.369810 0.865790 0.701167 B\n0.724701 0.558304 0.191020 B\n0.441696 0.275299 0.308980 B\n0.275299 0.441696 0.808980 B\n0.558304 0.724701 0.691020 B\n0.546352 0.395173 0.103346 H\n0.604827 0.453648 0.396654 H\n0.453648 0.604827 0.896654 H\n0.395173 0.546352 0.603346 H\n0.177026 0.641549 0.286558 H\n0.358451 0.822974 0.213442 H\n0.822974 0.358451 0.713442 H\n0.641549 0.177026 0.786558 H\n0.748176 0.830917 0.123321 H\n0.169083 0.251824 0.376679 H\n0.251824 0.169083 0.876679 H\n0.830917 0.748176 0.623321 H\n0.500503 0.149692 0.062905 H\n0.850308 0.499497 0.437095 H\n0.499497 0.850308 0.937095 H\n0.149692 0.500503 0.562905 H\n0.754707 0.410848 0.958108 H\n0.926830 0.738337 0.191336 H\n0.589152 0.245293 0.541892 H\n0.410848 0.754707 0.458108 H\n0.011725 0.399816 0.163733 H\n0.600184 0.988275 0.336267 H\n0.988275 0.600184 0.836267 H\n0.399816 0.011725 0.663733 H\n0.879343 0.070928 0.106251 H\n0.929072 0.120657 0.393749 H\n0.120657 0.929072 0.893749 H\n0.070928 0.879343 0.606251 H\n0.793755 0.092235 0.882522 H\n0.907765 0.206245 0.617478 H\n0.206245 0.907765 0.117478 H\n0.092235 0.793755 0.382522 H\n0.606126 0.573016 0.713995 H\n0.426984 0.393874 0.786005 H\n0.393874 0.426984 0.286005 H\n0.573016 0.606126 0.213995 H\n0.698419 0.886702 0.535879 H\n0.113298 0.301581 0.964121 H\n0.301581 0.113298 0.464121 H\n0.886702 0.698419 0.035879 H\n0.738337 0.926830 0.691336 H\n0.073170 0.261663 0.808664 H\n0.261663 0.073170 0.308664 H\n0.245293 0.589152 0.041892 H\n0.827655 0.716744 0.131547 N\n0.283256 0.172345 0.368453 N\n0.172345 0.283256 0.868453 N\n0.716744 0.827655 0.631547 N\n0.116283 0.765564 0.283321 N\n0.234436 0.883717 0.216679 N\n0.883717 0.234436 0.716679 N\n0.765564 0.116283 0.783321 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 1.0393650116746953,
"density_atomic": 0.1209433184286528,
"volume": 595.3201957367693,
"volume_molar": 4.97930835555219,
"formula_full": "B20 H44 N8",
"formula_reduced": "B5H11N2",
"formula_anonymous": "A2B5C11",
"energy": -373.83066225,
"energy_per_atom": -5.19209253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.06666225,
"band_gap": 3.8593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.972000Z",
"spacegroup": 15
},
{
"id": "mp-746670",
"created_at": "2022-09-04T14:45:16.474945Z",
"structure_string": "Co4 H88 C12 N24 O32\n1.0\n9.707302 0.000000 0.000000\n0.000000 10.291615 0.000000\n0.000000 0.000000 13.241458\nCo H C N O\n4 88 12 24 32\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.640513 0.013847 0.837898 H\n0.359487 0.986153 0.837898 H\n0.140513 0.486153 0.662102 H\n0.859487 0.513847 0.662102 H\n0.359487 0.986153 0.162102 H\n0.640513 0.013847 0.162102 H\n0.859487 0.513847 0.337898 H\n0.140513 0.486153 0.337898 H\n0.601555 0.856960 0.861005 H\n0.398445 0.143040 0.861005 H\n0.101555 0.643040 0.638995 H\n0.898445 0.356960 0.638995 H\n0.398445 0.143040 0.138995 H\n0.601555 0.856960 0.138995 H\n0.898445 0.356960 0.361005 H\n0.101555 0.643040 0.361005 H\n0.727390 0.929599 0.923739 H\n0.272610 0.070401 0.923739 H\n0.227390 0.570401 0.576261 H\n0.772610 0.429599 0.576261 H\n0.272610 0.070401 0.076261 H\n0.727390 0.929599 0.076261 H\n0.772610 0.429599 0.423739 H\n0.227390 0.570401 0.423739 H\n0.564661 0.226580 0.937779 H\n0.435339 0.773420 0.937779 H\n0.064661 0.273420 0.562221 H\n0.935339 0.726580 0.562221 H\n0.435339 0.773420 0.062221 H\n0.564661 0.226580 0.062221 H\n0.935339 0.726580 0.437779 H\n0.064661 0.273420 0.437779 H\n0.695693 0.159141 0.000000 H\n0.304307 0.840859 0.000000 H\n0.195693 0.340859 0.500000 H\n0.804307 0.659141 0.500000 H\n0.023122 0.366032 0.840901 H\n0.976878 0.633968 0.840901 H\n0.523122 0.133968 0.659099 H\n0.476878 0.866032 0.659099 H\n0.976878 0.633968 0.159099 H\n0.023122 0.366032 0.159099 H\n0.476878 0.866032 0.340901 H\n0.523122 0.133968 0.340901 H\n0.919130 0.287823 0.920967 H\n0.080870 0.712177 0.920967 H\n0.419130 0.212177 0.579033 H\n0.580870 0.787823 0.579033 H\n0.080870 0.712177 0.079033 H\n0.919130 0.287823 0.079033 H\n0.580870 0.787823 0.420967 H\n0.419130 0.212177 0.420967 H\n0.857173 0.410043 0.854660 H\n0.142827 0.589957 0.854660 H\n0.357173 0.089957 0.645340 H\n0.642827 0.910043 0.645340 H\n0.142827 0.589957 0.145340 H\n0.857173 0.410043 0.145340 H\n0.642827 0.910043 0.354660 H\n0.357173 0.089957 0.354660 H\n0.756660 0.562027 0.937795 H\n0.243340 0.437973 0.937795 H\n0.256660 0.937973 0.562205 H\n0.743340 0.062027 0.562205 H\n0.243340 0.437973 0.062205 H\n0.756660 0.562027 0.062205 H\n0.743340 0.062027 0.437795 H\n0.256660 0.937973 0.437795 H\n0.832035 0.683458 0.000000 H\n0.167965 0.316542 0.000000 H\n0.332035 0.816542 0.500000 H\n0.667965 0.183458 0.500000 H\n0.769612 0.145639 0.721978 H\n0.230388 0.854361 0.721978 H\n0.269612 0.354361 0.778022 H\n0.730388 0.645639 0.778022 H\n0.230388 0.854361 0.278022 H\n0.769612 0.145639 0.278022 H\n0.730388 0.645639 0.221978 H\n0.269612 0.354361 0.221978 H\n0.666328 0.244600 0.773574 H\n0.333672 0.755400 0.773574 H\n0.166328 0.255400 0.726426 H\n0.833672 0.744600 0.726426 H\n0.333672 0.755400 0.226426 H\n0.666328 0.244600 0.226426 H\n0.833672 0.744600 0.273574 H\n0.166328 0.255400 0.273574 H\n0.998763 0.076237 0.000000 C\n0.001237 0.923763 0.000000 C\n0.498763 0.423763 0.500000 C\n0.501237 0.576237 0.500000 C\n0.525547 0.427646 0.831550 C\n0.474453 0.572354 0.831550 C\n0.025547 0.072354 0.668450 C\n0.974453 0.927646 0.668450 C\n0.474453 0.572354 0.168450 C\n0.525547 0.427646 0.168450 C\n0.974453 0.927646 0.331550 C\n0.025547 0.072354 0.331550 C\n0.630543 0.943575 0.893410 N\n0.369457 0.056425 0.893410 N\n0.130543 0.556425 0.606590 N\n0.869457 0.443575 0.606590 N\n0.369457 0.056425 0.106590 N\n0.630543 0.943575 0.106590 N\n0.869457 0.443575 0.393410 N\n0.130543 0.556425 0.393410 N\n0.590406 0.172132 0.000000 N\n0.409594 0.827868 0.000000 N\n0.090406 0.327868 0.500000 N\n0.909594 0.672132 0.500000 N\n0.943336 0.378135 0.892027 N\n0.056664 0.621865 0.892027 N\n0.443336 0.121865 0.607973 N\n0.556664 0.878135 0.607973 N\n0.056664 0.621865 0.107973 N\n0.943336 0.378135 0.107973 N\n0.556664 0.878135 0.392027 N\n0.443336 0.121865 0.392027 N\n0.815460 0.584180 0.000000 N\n0.184540 0.415820 0.000000 N\n0.315460 0.915820 0.500000 N\n0.684540 0.084180 0.500000 N\n0.881633 0.130915 0.000000 O\n0.118367 0.869085 0.000000 O\n0.381633 0.369085 0.500000 O\n0.618367 0.630915 0.500000 O\n0.113422 0.135097 0.000000 O\n0.886578 0.864903 0.000000 O\n0.613422 0.364903 0.500000 O\n0.386578 0.635097 0.500000 O\n0.654468 0.408227 0.827597 O\n0.345532 0.591773 0.827597 O\n0.154468 0.091773 0.672403 O\n0.845532 0.908227 0.672403 O\n0.345532 0.591773 0.172403 O\n0.654468 0.408227 0.172403 O\n0.845532 0.908227 0.327597 O\n0.154468 0.091773 0.327597 O\n0.434734 0.339072 0.836334 O\n0.565266 0.660928 0.836334 O\n0.934734 0.160928 0.663666 O\n0.065266 0.839072 0.663666 O\n0.565266 0.660928 0.163666 O\n0.434734 0.339072 0.163666 O\n0.065266 0.839072 0.336334 O\n0.934734 0.160928 0.336334 O\n0.673928 0.154141 0.748041 O\n0.326072 0.845859 0.748041 O\n0.173928 0.345859 0.751959 O\n0.826072 0.654141 0.751959 O\n0.326072 0.845859 0.251959 O\n0.673928 0.154141 0.251959 O\n0.826072 0.654141 0.248041 O\n0.173928 0.345859 0.248041 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.6527933171255813,
"density_atomic": 0.12094895016198871,
"volume": 1322.8721686770298,
"volume_molar": 4.979076504537209,
"formula_full": "Co4 H88 C12 N24 O32",
"formula_reduced": "CoH22C3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -937.05168827,
"energy_per_atom": -5.8565730516875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.85168827,
"band_gap": 3.1476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.758000Z",
"spacegroup": 58
},
{
"id": "mp-1244919",
"created_at": "2022-09-04T14:42:24.243057Z",
"structure_string": "Be50 O50\n1.0\n9.396338 -0.509131 -0.135702\n-0.510472 9.826972 -0.097921\n-0.151761 -0.069161 8.980518\nBe O\n50 50\ndirect\n0.059251 0.040467 0.422456 Be\n0.210175 0.340991 0.929323 Be\n0.838915 0.119136 0.286949 Be\n0.891326 0.390681 0.827119 Be\n0.091656 0.224546 0.181497 Be\n0.979738 0.950010 0.736024 Be\n0.750072 0.360027 0.363748 Be\n0.478830 0.440358 0.845416 Be\n0.085259 0.790953 0.641774 Be\n0.210561 0.981809 0.154520 Be\n0.301143 0.211066 0.404590 Be\n0.984993 0.071847 0.023402 Be\n0.016067 0.301078 0.441893 Be\n0.737100 0.227831 0.557979 Be\n0.549254 0.654723 0.620798 Be\n0.822851 0.857962 0.946968 Be\n0.426332 0.600626 0.303413 Be\n0.726507 0.461676 0.084550 Be\n0.878017 0.821939 0.413430 Be\n0.492822 0.352045 0.563736 Be\n0.646016 0.231548 0.782735 Be\n0.193004 0.495766 0.244783 Be\n0.908612 0.690899 0.144952 Be\n0.109977 0.193278 0.688035 Be\n0.329694 0.602925 0.838543 Be\n0.649610 0.608037 0.836384 Be\n0.469974 0.515618 0.078708 Be\n0.611701 0.953140 0.731259 Be\n0.944919 0.664234 0.846295 Be\n0.502747 0.076363 0.523856 Be\n0.806985 0.488166 0.612780 Be\n0.135059 0.759554 0.969604 Be\n0.519358 0.312474 0.271436 Be\n0.132033 0.793134 0.272393 Be\n0.297979 0.940432 0.482745 Be\n0.080583 0.467664 0.715664 Be\n0.676194 0.703107 0.197135 Be\n0.209802 0.428668 0.535822 Be\n0.482702 0.023945 0.253213 Be\n0.355036 0.201937 0.712683 Be\n0.301845 0.675617 0.563345 Be\n0.623923 0.048756 0.015740 Be\n0.356088 0.745475 0.131263 Be\n0.570158 0.821839 0.456478 Be\n0.771918 0.743712 0.664086 Be\n0.415318 0.877028 0.962745 Be\n0.018328 0.458294 0.021646 Be\n0.755809 0.915491 0.241715 Be\n0.972491 0.563454 0.385960 Be\n0.777764 0.257197 0.066643 Be\n0.067092 0.393147 0.867773 O\n0.605445 0.493451 0.961535 O\n0.554008 0.938055 0.893198 O\n0.076949 0.329219 0.606410 O\n0.916450 0.808670 0.588706 O\n0.841197 0.484202 0.444610 O\n0.846763 0.230482 0.418441 O\n0.142238 0.105752 0.081504 O\n0.654839 0.030998 0.194488 O\n0.627736 0.824228 0.631190 O\n0.774318 0.589865 0.175734 O\n0.131529 0.383185 0.128185 O\n0.228444 0.557914 0.667261 O\n0.682156 0.331548 0.197681 O\n0.449268 0.664351 0.474823 O\n0.259895 0.655092 0.245859 O\n0.786797 0.727097 0.846760 O\n0.348499 0.100990 0.570549 O\n0.631564 0.096605 0.645781 O\n0.049837 0.052391 0.619185 O\n0.475225 0.943957 0.420599 O\n0.183617 0.948219 0.350460 O\n0.689109 0.583949 0.644774 O\n0.802722 0.826702 0.108720 O\n0.420105 0.170566 0.288435 O\n0.120396 0.198168 0.362178 O\n0.342215 0.463282 0.940882 O\n0.106180 0.474254 0.392451 O\n0.064091 0.798685 0.810283 O\n0.116861 0.845898 0.109089 O\n0.898863 0.981221 0.348541 O\n0.904167 0.990505 0.885244 O\n0.610198 0.308817 0.466545 O\n0.780809 0.321006 0.704394 O\n0.382799 0.927271 0.126500 O\n0.235856 0.808900 0.573726 O\n0.483072 0.611855 0.772458 O\n0.668196 0.183252 0.944794 O\n0.496719 0.310635 0.738417 O\n0.341119 0.354438 0.500157 O\n0.506258 0.678694 0.154086 O\n0.905770 0.170628 0.133682 O\n0.700986 0.793769 0.354991 O\n0.438822 0.448746 0.237359 O\n0.232205 0.216943 0.811144 O\n0.307956 0.737980 0.944235 O\n0.010115 0.625658 0.010929 O\n0.937688 0.540926 0.727613 O\n0.851558 0.396617 0.996984 O\n0.984152 0.714865 0.324646 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Be",
"O"
],
"chemical_system": "Be-O",
"density": 2.5121806162951708,
"density_atomic": 0.1209735976804764,
"volume": 826.6266517436865,
"volume_molar": 4.978062052767981,
"formula_full": "Be50 O50",
"formula_reduced": "BeO",
"formula_anonymous": "AB",
"energy": -718.2290999200001,
"energy_per_atom": -7.182290999200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -683.87909992,
"band_gap": 4.4524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.358000Z",
"spacegroup": 1
},
{
"id": "mp-770957",
"created_at": "2022-09-04T14:43:58.684519Z",
"structure_string": "Be2 Co4 O8\n1.0\n0.000000 3.867731 3.867731\n3.867731 0.000000 3.867731\n3.867731 3.867731 0.000000\nBe Co O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Be\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.867787 0.377404 0.377404 O\n0.872596 0.382213 0.872596 O\n0.872596 0.872596 0.382213 O\n0.377404 0.867787 0.377404 O\n0.377404 0.377404 0.377404 O\n0.382213 0.872596 0.872596 O\n0.872596 0.872596 0.872596 O\n0.377404 0.377404 0.867787 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Be",
"Co",
"O"
],
"chemical_system": "Be-Co-O",
"density": 5.478126164319805,
"density_atomic": 0.12098436682699917,
"volume": 115.71743000497916,
"volume_molar": 4.977618941967371,
"formula_full": "Be2 Co4 O8",
"formula_reduced": "Be(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -100.65643547,
"energy_per_atom": -7.189745390714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.60843547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.784000Z",
"spacegroup": 227
},
{
"id": "mp-756986",
"created_at": "2022-09-04T14:40:24.694785Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.221890 -2.437503 0.017165\n-4.231504 2.454154 0.008589\n1.436084 0.829107 -9.598688\nLi Si Ni O\n7 2 3 12\ndirect\n0.674454 0.666606 0.996709 Li\n0.916673 0.666653 0.750000 Li\n0.837273 0.341171 0.503941 Li\n0.321555 0.341170 0.996060 Li\n0.158940 0.666605 0.503291 Li\n0.511835 0.992186 0.503952 Li\n0.995981 0.992185 0.996047 Li\n0.583470 0.333059 0.750000 Si\n0.249872 0.000255 0.750000 Si\n0.416612 0.666783 0.250001 Ni\n0.749520 0.000963 0.250000 Ni\n0.083727 0.332542 0.250000 Ni\n0.800386 0.666423 0.368507 O\n0.734255 0.322671 0.136468 O\n0.952883 0.293852 0.854055 O\n0.508669 0.666659 0.645663 O\n0.880458 0.039450 0.645936 O\n0.443076 0.322669 0.363531 O\n0.324671 0.666660 0.854337 O\n0.033190 0.666427 0.131493 O\n0.580090 0.039451 0.854063 O\n0.390057 0.010855 0.136534 O\n0.253265 0.293852 0.645945 O\n0.099089 0.010853 0.363467 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.9586944819313823,
"density_atomic": 0.12100635738823179,
"volume": 198.33668674943576,
"volume_molar": 4.976714356154704,
"formula_full": "Li7 Si2 Ni3 O12",
"formula_reduced": "Li7Si2(NiO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -151.96182104,
"energy_per_atom": -6.331742543333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.09482104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.936000Z",
"spacegroup": 12
},
{
"id": "mp-1195757",
"created_at": "2022-09-04T14:40:17.508009Z",
"structure_string": "Li4 Sn2 H20 O16\n1.0\n10.504125 0.000000 0.000000\n0.000000 6.096108 0.000000\n0.000000 2.882162 5.419505\nLi Sn H O\n4 2 20 16\ndirect\n0.064389 0.344986 0.826132 Li\n0.564389 0.155014 0.173868 Li\n0.935611 0.655014 0.173868 Li\n0.435611 0.844986 0.826132 Li\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.123074 0.385941 0.432985 H\n0.623074 0.114059 0.567015 H\n0.876926 0.614059 0.567015 H\n0.376926 0.885941 0.432985 H\n0.792667 0.287991 0.349768 H\n0.292667 0.212009 0.650232 H\n0.207333 0.712009 0.650232 H\n0.707333 0.787991 0.349768 H\n0.195448 0.132797 0.199297 H\n0.695448 0.367203 0.800703 H\n0.804552 0.867203 0.800703 H\n0.304552 0.632797 0.199297 H\n0.875191 0.149832 0.856455 H\n0.375191 0.350168 0.143545 H\n0.124809 0.850168 0.143545 H\n0.624809 0.649832 0.856455 H\n0.868496 0.301032 0.023102 H\n0.368496 0.198968 0.976898 H\n0.131504 0.698968 0.976898 H\n0.631504 0.801032 0.023102 H\n0.116276 0.226500 0.587459 O\n0.616276 0.273500 0.412541 O\n0.883724 0.773500 0.412541 O\n0.383724 0.726500 0.587459 O\n0.880923 0.306653 0.284180 O\n0.380923 0.193347 0.715820 O\n0.119077 0.693347 0.715820 O\n0.619077 0.806653 0.284180 O\n0.105592 0.099394 0.175833 O\n0.605592 0.400606 0.824167 O\n0.894408 0.900606 0.824167 O\n0.394408 0.599394 0.175833 O\n0.869570 0.318714 0.850062 O\n0.369570 0.181286 0.149938 O\n0.130430 0.681286 0.149938 O\n0.630430 0.818714 0.850062 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Sn",
"H",
"O"
],
"chemical_system": "H-Li-O-Sn",
"density": 2.590249542503852,
"density_atomic": 0.1210255696237966,
"volume": 347.0341030457895,
"volume_molar": 4.9759243263383075,
"formula_full": "Li4 Sn2 H20 O16",
"formula_reduced": "Li2Sn(H5O4)2",
"formula_anonymous": "AB2C8D10",
"energy": -228.08272688,
"energy_per_atom": -5.430541116190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.09072688,
"band_gap": 4.465,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.703000Z",
"spacegroup": 14
},
{
"id": "mp-569364",
"created_at": "2022-09-04T14:44:41.406185Z",
"structure_string": "Be44 Re2\n1.0\n0.000000 5.749015 5.749015\n5.749015 0.000000 5.749015\n5.749015 5.749015 0.000000\nBe Re\n44 2\ndirect\n0.114594 0.385406 0.385406 Be\n0.681402 0.949417 0.949417 Be\n0.949417 0.681402 0.949417 Be\n0.830236 0.568598 0.300583 Be\n0.625000 0.125000 0.125000 Be\n0.864594 0.135406 0.864594 Be\n0.135406 0.135406 0.864594 Be\n0.568598 0.300583 0.300583 Be\n0.135406 0.864594 0.135406 Be\n0.625000 0.125000 0.625000 Be\n0.949417 0.949417 0.419764 Be\n0.681402 0.419764 0.949417 Be\n0.114594 0.114594 0.385406 Be\n0.568598 0.300583 0.830236 Be\n0.385406 0.114594 0.114594 Be\n0.419764 0.681402 0.949417 Be\n0.949417 0.949417 0.681402 Be\n0.864594 0.864594 0.135406 Be\n0.568598 0.830236 0.300583 Be\n0.300583 0.300583 0.830236 Be\n0.300583 0.568598 0.300583 Be\n0.125000 0.125000 0.125000 Be\n0.681402 0.949417 0.419764 Be\n0.949417 0.419764 0.681402 Be\n0.300583 0.830236 0.300583 Be\n0.125000 0.625000 0.625000 Be\n0.300583 0.830236 0.568598 Be\n0.135406 0.864594 0.864594 Be\n0.419764 0.949417 0.949417 Be\n0.385406 0.385406 0.114594 Be\n0.625000 0.625000 0.625000 Be\n0.864594 0.135406 0.135406 Be\n0.830236 0.300583 0.300583 Be\n0.300583 0.568598 0.830236 Be\n0.949417 0.681402 0.419764 Be\n0.419764 0.949417 0.681402 Be\n0.300583 0.300583 0.568598 Be\n0.125000 0.125000 0.625000 Be\n0.830236 0.300583 0.568598 Be\n0.114594 0.385406 0.114594 Be\n0.949417 0.419764 0.949417 Be\n0.125000 0.625000 0.125000 Be\n0.385406 0.114594 0.385406 Be\n0.625000 0.625000 0.125000 Be\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Be",
"Re"
],
"chemical_system": "Be-Re",
"density": 3.359981469520108,
"density_atomic": 0.12104518281011276,
"volume": 380.02338409585116,
"volume_molar": 4.975118067645132,
"formula_full": "Be44 Re2",
"formula_reduced": "Be22Re",
"formula_anonymous": "AB22",
"energy": -192.40958206,
"energy_per_atom": -4.182817001304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.40958206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.612000Z",
"spacegroup": 227
},
{
"id": "mp-1004525",
"created_at": "2022-09-04T14:42:05.420924Z",
"structure_string": "Sm1 B12\n1.0\n0.000000 3.772247 3.772247\n3.772247 0.000000 3.772247\n3.772247 3.772247 0.000000\nSm B\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.162789 0.500000 B\n0.500000 0.837211 0.500000 B\n0.837211 0.500000 0.500000 B\n0.500000 0.837211 0.162789 B\n0.162789 0.500000 0.837211 B\n0.837211 0.500000 0.162789 B\n0.500000 0.500000 0.837211 B\n0.162789 0.837211 0.500000 B\n0.500000 0.162789 0.837211 B\n0.500000 0.500000 0.162789 B\n0.837211 0.162789 0.500000 B\n0.162789 0.500000 0.500000 B\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Sm",
"B"
],
"chemical_system": "B-Sm",
"density": 4.332309160352728,
"density_atomic": 0.12109131380063298,
"volume": 107.35699854907384,
"volume_molar": 4.973222744874143,
"formula_full": "Sm1 B12",
"formula_reduced": "SmB12",
"formula_anonymous": "AB12",
"energy": -87.82943067,
"energy_per_atom": -6.756110051538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.82943067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.918000Z",
"spacegroup": 225
}
]
}