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=-created_at&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11519",
"results": [
{
"id": "mp-1198264",
"created_at": "2022-09-04T14:39:28.946840Z",
"structure_string": "Cu2 H28 C4 N20 Cl4 O12\n1.0\n7.986045 0.000000 0.000000\n0.000000 13.140103 0.000000\n-3.401840 0.000000 7.182003\nCu H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.263778 0.445733 0.086375 H\n0.736222 0.945733 0.413625 H\n0.736222 0.554267 0.913625 H\n0.263778 0.054267 0.586375 H\n0.257548 0.629824 0.646784 H\n0.742452 0.129824 0.853216 H\n0.742452 0.370176 0.353216 H\n0.257548 0.870176 0.146784 H\n0.087880 0.679863 0.461246 H\n0.912120 0.179863 0.038754 H\n0.912120 0.320137 0.538754 H\n0.087880 0.820137 0.961246 H\n0.414571 0.548829 0.189379 H\n0.585429 0.048829 0.310621 H\n0.585429 0.451171 0.810621 H\n0.414571 0.951171 0.689379 H\n0.347122 0.657047 0.390660 H\n0.652878 0.157047 0.109340 H\n0.652878 0.342953 0.609340 H\n0.347122 0.842953 0.890660 H\n0.458803 0.206681 0.535276 H\n0.541197 0.706681 0.964724 H\n0.541197 0.793319 0.464724 H\n0.458803 0.293319 0.035276 H\n0.439014 0.283065 0.680260 H\n0.560986 0.783065 0.819740 H\n0.560986 0.716935 0.319740 H\n0.439014 0.216935 0.180260 H\n0.219082 0.517372 0.288595 C\n0.780918 0.017372 0.211405 C\n0.780918 0.482628 0.711405 C\n0.219082 0.982628 0.788595 C\n0.167085 0.615425 0.511233 N\n0.832915 0.115425 0.988767 N\n0.832915 0.384575 0.488767 N\n0.167085 0.884575 0.011233 N\n0.267644 0.596661 0.406025 N\n0.732356 0.096661 0.093975 N\n0.732356 0.403339 0.593975 N\n0.267644 0.903339 0.906025 N\n0.302273 0.505159 0.177053 N\n0.697727 0.005159 0.322947 N\n0.697727 0.494841 0.822947 N\n0.302273 0.994841 0.677053 N\n0.086605 0.455488 0.302025 N\n0.913395 0.955488 0.197975 N\n0.913395 0.544512 0.697975 N\n0.086605 0.044512 0.802025 N\n0.026705 0.371725 0.192526 N\n0.973295 0.871725 0.307474 N\n0.973295 0.628275 0.807474 N\n0.026705 0.128275 0.692526 N\n0.681120 0.606557 0.211625 Cl\n0.318880 0.106557 0.288375 Cl\n0.318880 0.393443 0.788375 Cl\n0.681120 0.893443 0.711625 Cl\n0.914634 0.316477 0.220691 O\n0.085366 0.816477 0.279309 O\n0.085366 0.683523 0.779309 O\n0.914634 0.183523 0.720691 O\n0.078994 0.351463 0.068743 O\n0.921006 0.851463 0.431257 O\n0.921006 0.648537 0.931257 O\n0.078994 0.148537 0.568743 O\n0.530504 0.247430 0.647586 O\n0.469496 0.747430 0.852414 O\n0.469496 0.752570 0.352414 O\n0.530504 0.252570 0.147586 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.8007454397070983,
"density_atomic": 0.09287994194580426,
"volume": 753.6611084538062,
"volume_molar": 6.483790400637782,
"formula_full": "Cu2 H28 C4 N20 Cl4 O12",
"formula_reduced": "CuH14C2N10(ClO3)2",
"formula_anonymous": "AB2C2D6E10F14",
"energy": -415.39212014,
"energy_per_atom": -5.934173144857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.47212014,
"band_gap": 1.079,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3215072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.540000Z",
"spacegroup": 14
},
{
"id": "mp-1280",
"created_at": "2022-09-04T14:39:28.946199Z",
"structure_string": "Er1 Te1\n1.0\n0.000000 3.054473 3.054473\n3.054473 0.000000 3.054473\n3.054473 3.054473 0.000000\nEr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Er",
"Te"
],
"chemical_system": "Er-Te",
"density": 8.590622170749018,
"density_atomic": 0.03509062700891307,
"volume": 56.99527681542986,
"volume_molar": 17.161678981884158,
"formula_full": "Er1 Te1",
"formula_reduced": "ErTe",
"formula_anonymous": "AB",
"energy": -10.54475336,
"energy_per_atom": -5.27237668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.12275336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.925000Z",
"spacegroup": 225
},
{
"id": "mp-1222896",
"created_at": "2022-09-04T14:39:28.942424Z",
"structure_string": "La1 Ni3 Rh2\n1.0\n2.662863 -4.377590 0.000000\n2.662863 4.377590 0.000000\n0.000000 0.000000 4.048843\nLa Ni Rh\n1 3 2\ndirect\n0.500000 0.500000 0.000000 La\n0.156726 0.843274 0.000000 Ni\n0.843274 0.156726 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ni",
"Rh"
],
"chemical_system": "La-Ni-Rh",
"density": 9.161623849889553,
"density_atomic": 0.06356329632438831,
"volume": 94.39409764685044,
"volume_molar": 9.474242382375301,
"formula_full": "La1 Ni3 Rh2",
"formula_reduced": "LaNi3Rh2",
"formula_anonymous": "AB2C3",
"energy": -39.06939012,
"energy_per_atom": -6.51156502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.06939012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1139026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.805000Z",
"spacegroup": 65
},
{
"id": "mp-768361",
"created_at": "2022-09-04T14:39:28.934991Z",
"structure_string": "Li8 Fe8 S12\n1.0\n6.258444 6.823785 0.000000\n-6.258444 6.823785 0.000000\n0.000000 2.069566 5.931697\nLi Fe S\n8 8 12\ndirect\n0.628521 0.772406 0.211794 Li\n0.923395 0.421831 0.245998 Li\n0.772406 0.628521 0.711794 Li\n0.421831 0.923395 0.745998 Li\n0.578169 0.076605 0.254002 Li\n0.227594 0.371479 0.288206 Li\n0.076605 0.578169 0.754002 Li\n0.371479 0.227594 0.788206 Li\n0.024180 0.841652 0.154737 Fe\n0.841652 0.024180 0.654737 Fe\n0.682890 0.317110 0.750000 Fe\n0.484007 0.515993 0.750000 Fe\n0.515993 0.484007 0.250000 Fe\n0.317110 0.682890 0.250000 Fe\n0.158348 0.975820 0.345263 Fe\n0.975820 0.158348 0.845263 Fe\n0.694265 0.529605 0.435188 S\n0.386402 0.872255 0.395934 S\n0.529605 0.694265 0.935188 S\n0.872255 0.386402 0.895934 S\n0.808129 0.963210 0.051178 S\n0.191871 0.036790 0.948822 S\n0.127744 0.613598 0.104066 S\n0.470395 0.305735 0.064812 S\n0.963210 0.808129 0.551178 S\n0.613598 0.127745 0.604066 S\n0.305735 0.470395 0.564812 S\n0.036790 0.191871 0.448822 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.90740377974013,
"density_atomic": 0.0552659158921807,
"volume": 506.6413819075344,
"volume_molar": 10.896663273886036,
"formula_full": "Li8 Fe8 S12",
"formula_reduced": "Li2Fe2S3",
"formula_anonymous": "A2B2C3",
"energy": -157.33314972,
"energy_per_atom": -5.619041061428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.29714972,
"band_gap": 0.0537,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0025464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.245000Z",
"spacegroup": 15
},
{
"id": "mp-685980",
"created_at": "2022-09-04T14:39:28.934241Z",
"structure_string": "Ni2 Mo6 S8\n1.0\n6.416731 0.000000 0.000000\n-0.160273 6.567146 0.000000\n-0.804887 -0.960969 6.469486\nNi Mo S\n2 6 8\ndirect\n0.165246 0.908474 0.943213 Ni\n0.834754 0.091526 0.056787 Ni\n0.458022 0.603287 0.793177 Mo\n0.780553 0.456266 0.590267 Mo\n0.407811 0.212825 0.535454 Mo\n0.592189 0.787175 0.464546 Mo\n0.219447 0.543734 0.409733 Mo\n0.541978 0.396713 0.206823 Mo\n0.641849 0.280877 0.855632 S\n0.142940 0.386191 0.718386 S\n0.802837 0.811554 0.806846 S\n0.269577 0.877091 0.630200 S\n0.730423 0.122909 0.369800 S\n0.197163 0.188446 0.193154 S\n0.857060 0.613809 0.281614 S\n0.358151 0.719123 0.144368 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ni",
"Mo",
"S"
],
"chemical_system": "Mo-Ni-S",
"density": 5.783692430976748,
"density_atomic": 0.05868940415604603,
"volume": 272.6216125394369,
"volume_molar": 10.261035780816687,
"formula_full": "Ni2 Mo6 S8",
"formula_reduced": "NiMo3S4",
"formula_anonymous": "AB3C4",
"energy": -123.04030036,
"energy_per_atom": -7.6900187725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.01630036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.175000Z",
"spacegroup": 2
},
{
"id": "mp-20240",
"created_at": "2022-09-04T14:39:28.933106Z",
"structure_string": "Yb2 In4 Pd2\n1.0\n2.243081 -5.125355 0.000000\n2.243082 5.125355 0.000000\n0.000000 0.000000 7.958353\nYb In Pd\n2 4 2\ndirect\n0.066673 0.933327 0.250000 Yb\n0.933327 0.066673 0.750000 Yb\n0.643557 0.356443 0.552850 In\n0.356443 0.643557 0.447150 In\n0.643557 0.356443 0.947150 In\n0.356443 0.643557 0.052850 In\n0.217294 0.782706 0.750000 Pd\n0.782706 0.217294 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Yb",
"In",
"Pd"
],
"chemical_system": "In-Pd-Yb",
"density": 9.23967251089304,
"density_atomic": 0.04371875517083569,
"volume": 182.98782682030054,
"volume_molar": 13.774730630979413,
"formula_full": "Yb2 In4 Pd2",
"formula_reduced": "YbIn2Pd",
"formula_anonymous": "ABC2",
"energy": -29.75374794,
"energy_per_atom": -3.7192184925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.75374794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.397000Z",
"spacegroup": 63
},
{
"id": "mp-1244897",
"created_at": "2022-09-04T14:39:28.929936Z",
"structure_string": "P30 O75\n1.0\n11.801469 0.066606 0.032268\n0.063526 12.485845 -0.132812\n0.026358 -0.140910 12.672355\nP O\n30 75\ndirect\n0.871682 0.050234 0.833214 P\n0.536361 0.586370 0.192976 P\n0.857790 0.774935 0.189402 P\n0.606948 0.271606 0.337037 P\n0.053345 0.505663 0.618895 P\n0.347469 0.001874 0.377770 P\n0.599984 0.713868 0.534017 P\n0.792603 0.383739 0.427047 P\n0.150912 0.603304 0.035180 P\n0.999506 0.944233 0.124441 P\n0.248566 0.555222 0.460503 P\n0.307277 0.163782 0.818551 P\n0.078827 0.150992 0.736502 P\n0.131473 0.911429 0.734659 P\n0.998151 0.835485 0.445350 P\n0.445697 0.970599 0.800960 P\n0.248266 0.794359 0.454371 P\n0.828150 0.811142 0.625224 P\n0.754207 0.050768 0.623871 P\n0.939432 0.527489 0.144518 P\n0.748065 0.520826 0.553287 P\n0.934752 0.102666 0.043139 P\n0.394364 0.782492 0.660558 P\n0.300542 0.150636 0.054012 P\n0.537668 0.077636 0.112588 P\n0.016813 0.098012 0.440871 P\n0.150533 0.498385 0.826390 P\n0.579139 0.447194 0.883462 P\n0.645080 0.402624 0.054971 P\n0.505563 0.847445 0.988556 P\n0.318397 0.036574 0.488778 O\n0.818756 0.556045 0.642015 O\n0.054585 0.892018 0.824709 O\n0.890946 0.313036 0.423227 O\n0.423197 0.569026 0.235832 O\n0.263434 0.038235 0.049407 O\n0.646186 0.183909 0.402428 O\n0.070441 0.235723 0.659963 O\n0.238860 0.240641 0.104963 O\n0.266681 0.635481 0.055213 O\n0.719876 0.321194 0.098788 O\n0.102169 0.033535 0.687318 O\n0.070765 0.586683 0.129602 O\n0.092652 0.587658 0.928357 O\n0.990434 0.777557 0.341887 O\n0.810221 0.514447 0.437013 O\n0.590831 0.478404 0.144694 O\n0.437868 0.900276 0.692508 O\n0.966215 0.138603 0.810103 O\n0.231526 0.478355 0.371801 O\n0.169689 0.160700 0.829265 O\n0.634651 0.031590 0.602619 O\n0.774843 0.837100 0.250299 O\n0.635429 0.109836 0.175179 O\n0.082676 0.400207 0.837459 O\n0.112588 0.559579 0.525403 O\n0.827413 0.935497 0.621216 O\n0.092027 0.917702 0.194081 O\n0.918950 0.779262 0.531747 O\n0.332905 0.557971 0.546545 O\n0.695716 0.371746 0.339205 O\n0.333160 0.806421 0.549071 O\n0.511797 0.723441 0.631102 O\n0.242324 0.679098 0.409699 O\n0.505764 0.301173 0.278272 O\n0.435365 0.153358 0.107441 O\n0.024024 0.001824 0.013554 O\n0.717019 0.395557 0.539624 O\n0.616472 0.674889 0.193021 O\n0.977972 0.956248 0.455925 O\n0.353477 0.233000 0.738830 O\n0.536522 0.981928 0.039341 O\n0.541560 0.363672 0.979974 O\n0.029992 0.111114 0.327323 O\n0.633528 0.587573 0.538927 O\n0.900268 0.036851 0.148066 O\n0.322668 0.730957 0.737519 O\n0.860434 0.406957 0.828644 O\n0.765286 0.067378 0.766490 O\n0.709670 0.774563 0.573808 O\n0.325405 0.034078 0.798443 O\n0.497801 0.535532 0.865501 O\n0.799137 0.337389 0.795539 O\n0.468851 0.977976 0.343673 O\n0.836178 0.079810 0.954297 O\n0.900485 0.491765 0.040489 O\n0.868135 0.657398 0.166310 O\n0.617100 0.810151 0.948957 O\n0.924417 0.835607 0.098267 O\n0.972304 0.212662 0.049061 O\n0.273530 0.511256 0.831891 O\n0.624023 0.387379 0.785958 O\n0.835416 0.130416 0.585031 O\n0.938102 0.481830 0.249551 O\n0.124544 0.819756 0.501632 O\n0.433028 0.802103 0.070279 O\n0.686179 0.482076 0.962453 O\n0.423694 0.887282 0.891257 O\n0.543006 0.040280 0.813248 O\n0.281562 0.870352 0.368535 O\n0.856125 0.764954 0.726536 O\n0.285999 0.061837 0.290746 O\n0.345094 0.186918 0.935331 O\n0.102525 0.566160 0.721687 O\n0.555966 0.745963 0.432421 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"P",
"O"
],
"chemical_system": "O-P",
"density": 1.893712710461052,
"density_atomic": 0.05623988110831976,
"volume": 1867.002524378861,
"volume_molar": 10.70795428674746,
"formula_full": "P30 O75",
"formula_reduced": "P2O5",
"formula_anonymous": "A2B5",
"energy": -714.5411092600001,
"energy_per_atom": -6.80515342152381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.46610926,
"band_gap": 0.0207999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0926541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.360000Z",
"spacegroup": 1
},
{
"id": "mp-1018675",
"created_at": "2022-09-04T14:39:28.929517Z",
"structure_string": "Dy2 S4\n1.0\n3.856903 0.000000 0.000000\n0.000000 3.856903 0.000000\n0.000000 0.000000 7.981321\nDy S\n2 4\ndirect\n0.000000 0.500000 0.725828 Dy\n0.500000 0.000000 0.274172 Dy\n0.000000 0.500000 0.368477 S\n0.500000 0.000000 0.631523 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"S"
],
"chemical_system": "Dy-S",
"density": 6.339343439000652,
"density_atomic": 0.05053578766558359,
"volume": 118.72774279693643,
"volume_molar": 11.916586320670454,
"formula_full": "Dy2 S4",
"formula_reduced": "DyS2",
"formula_anonymous": "AB2",
"energy": -37.73395449,
"energy_per_atom": -6.288992415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.72195449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.214000Z",
"spacegroup": 129
},
{
"id": "mp-1218955",
"created_at": "2022-09-04T14:39:28.926560Z",
"structure_string": "Sn3 Bi9 Te12\n1.0\n2.221032 24.965506 0.000000\n-2.221032 24.965506 0.000000\n0.000000 1.123732 7.541575\nSn Bi Te\n3 9 12\ndirect\n0.937643 0.937643 0.060275 Sn\n0.437375 0.437375 0.560004 Sn\n0.560100 0.560100 0.437562 Sn\n0.060232 0.060232 0.940201 Bi\n0.731232 0.731232 0.934900 Bi\n0.231705 0.231705 0.434908 Bi\n0.266050 0.266050 0.064422 Bi\n0.766400 0.766400 0.565490 Bi\n0.854374 0.854374 0.809241 Bi\n0.354442 0.354442 0.310537 Bi\n0.143999 0.143999 0.188271 Bi\n0.642508 0.642508 0.691343 Bi\n0.103694 0.103694 0.560470 Te\n0.603507 0.603507 0.061208 Te\n0.893837 0.893837 0.439687 Te\n0.393774 0.393774 0.939898 Te\n0.470310 0.470310 0.193707 Te\n0.969848 0.969848 0.695825 Te\n0.526074 0.526074 0.803547 Te\n0.026491 0.026491 0.308001 Te\n0.317264 0.317264 0.683245 Te\n0.817267 0.817267 0.182869 Te\n0.180025 0.180025 0.818007 Te\n0.679937 0.679937 0.316383 Te\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sn",
"Bi",
"Te"
],
"chemical_system": "Bi-Sn-Te",
"density": 7.481530596102346,
"density_atomic": 0.028696174401518046,
"volume": 836.3484157919804,
"volume_molar": 20.985866184592968,
"formula_full": "Sn3 Bi9 Te12",
"formula_reduced": "SnBi3Te4",
"formula_anonymous": "AB3C4",
"energy": -92.76977096,
"energy_per_atom": -3.8654071233333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.70577096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0178276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.591000Z",
"spacegroup": 8
},
{
"id": "mp-758885",
"created_at": "2022-09-04T14:39:28.925977Z",
"structure_string": "Li9 Cr4 B8 O24\n1.0\n6.038878 0.000000 0.000000\n0.097196 8.943362 0.000000\n0.165951 3.902249 8.616601\nLi Cr B O\n9 4 8 24\ndirect\n0.251372 0.146367 0.086087 Li\n0.219282 0.127538 0.573840 Li\n0.428928 0.302280 0.673207 Li\n0.761573 0.383228 0.486302 Li\n0.255019 0.603747 0.011076 Li\n0.774454 0.378893 0.997449 Li\n0.547589 0.705508 0.340852 Li\n0.792150 0.868331 0.426666 Li\n0.919171 0.724531 0.837060 Li\n0.533349 0.230358 0.282229 Cr\n0.967261 0.230075 0.780496 Cr\n0.046008 0.761336 0.223543 Cr\n0.465751 0.761656 0.720992 Cr\n0.716253 0.051532 0.080207 B\n0.784072 0.053254 0.576754 B\n0.336863 0.451165 0.313399 B\n0.841348 0.543852 0.189592 B\n0.153818 0.455853 0.803091 B\n0.673777 0.547320 0.687531 B\n0.223022 0.941025 0.424759 B\n0.277342 0.946104 0.918332 B\n0.598909 0.176476 0.098414 O\n0.287551 0.089692 0.308098 O\n0.728081 0.084689 0.422148 O\n0.901520 0.173405 0.598661 O\n0.242427 0.101353 0.797688 O\n0.768502 0.400998 0.190438 O\n0.779024 0.086249 0.926168 O\n0.334185 0.415048 0.184870 O\n0.431421 0.321916 0.442476 O\n0.963635 0.662858 0.071462 O\n0.714465 0.395999 0.685176 O\n0.818763 0.585599 0.316786 O\n0.156466 0.421492 0.672201 O\n0.282971 0.602432 0.307565 O\n0.061457 0.321412 0.929713 O\n0.592236 0.680637 0.560371 O\n0.685985 0.572801 0.822455 O\n0.203494 0.931021 0.067149 O\n0.214112 0.596825 0.811414 O\n0.762710 0.902371 0.198243 O\n0.103768 0.831724 0.388252 O\n0.265221 0.919279 0.573757 O\n0.734143 0.903671 0.687438 O\n0.372298 0.819681 0.897789 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-Li-O",
"density": 2.6438174801436847,
"density_atomic": 0.09669843934158356,
"volume": 465.3642841229237,
"volume_molar": 6.2277538303663995,
"formula_full": "Li9 Cr4 B8 O24",
"formula_reduced": "Li9Cr4(BO3)8",
"formula_anonymous": "A4B8C9D24",
"energy": -340.55458993,
"energy_per_atom": -7.567879776222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.07058993,
"band_gap": 0.4782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3692728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.787000Z",
"spacegroup": 1
},
{
"id": "mp-600071",
"created_at": "2022-09-04T14:39:28.925556Z",
"structure_string": "Si12 O24\n1.0\n0.000000 7.541713 9.663093\n4.663766 0.000000 9.663093\n4.663766 7.541713 0.000000\nSi O\n12 24\ndirect\n0.215589 0.141915 0.512462 Si\n0.512462 0.130034 0.215589 Si\n0.858085 0.784411 0.869966 Si\n0.869966 0.487538 0.858085 Si\n0.671029 0.690606 0.648616 Si\n0.648616 0.989748 0.671029 Si\n0.309394 0.328971 0.010252 Si\n0.010252 0.351384 0.309394 Si\n0.750381 0.413930 0.249794 Si\n0.249794 0.585894 0.750381 Si\n0.586070 0.249619 0.414106 Si\n0.414106 0.750206 0.586070 Si\n0.896740 0.603260 0.896740 O\n0.396740 0.103260 0.396740 O\n0.707146 0.618378 0.815284 O\n0.815284 0.859192 0.707146 O\n0.381622 0.292854 0.140808 O\n0.140808 0.184716 0.381623 O\n0.919950 0.311278 0.272625 O\n0.272625 0.496148 0.919950 O\n0.688722 0.080050 0.503852 O\n0.503852 0.727375 0.688722 O\n0.269196 0.961193 0.579233 O\n0.579233 0.190378 0.269196 O\n0.038807 0.730804 0.809622 O\n0.809622 0.420767 0.038807 O\n0.124329 0.375671 0.124329 O\n0.624329 0.875671 0.624329 O\n0.853674 0.540646 0.459354 O\n0.459354 0.146326 0.853674 O\n0.704440 0.295560 0.305437 O\n0.305437 0.694563 0.704440 O\n0.060395 0.312106 0.687894 O\n0.687893 0.939605 0.060395 O\n0.572541 0.620884 0.379116 O\n0.379116 0.427459 0.572541 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.761320707819891,
"density_atomic": 0.05296019707141336,
"volume": 679.7557786927483,
"volume_molar": 11.371069393642053,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -300.98878835999994,
"energy_per_atom": -8.360799676666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.50078836,
"band_gap": 5.4719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.671000Z",
"spacegroup": 42
},
{
"id": "mp-352",
"created_at": "2022-09-04T14:39:28.910494Z",
"structure_string": "Hf4 O8\n1.0\n5.195148 0.000000 0.000000\n0.000000 5.142319 0.000000\n0.000000 0.895047 5.250293\nHf O\n4 8\ndirect\n0.542681 0.724041 0.707891 Hf\n0.042681 0.275959 0.792109 Hf\n0.457319 0.275959 0.292109 Hf\n0.957319 0.724041 0.207891 Hf\n0.257397 0.551113 0.977708 O\n0.757397 0.448887 0.522292 O\n0.742603 0.448887 0.022292 O\n0.242603 0.551113 0.477708 O\n0.669878 0.932151 0.347094 O\n0.169878 0.067849 0.152906 O\n0.330122 0.067849 0.652906 O\n0.830122 0.932151 0.847094 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 9.967760671340075,
"density_atomic": 0.08555408816841491,
"volume": 140.26214593483556,
"volume_molar": 7.03898655099368,
"formula_full": "Hf4 O8",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -127.65017665,
"energy_per_atom": -10.637514720833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.15417665,
"band_gap": 4.0165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
}
]
}