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=volume&page=11504",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11502",
"results": [
{
"id": "mp-12187",
"created_at": "2022-09-04T14:45:27.966106Z",
"structure_string": "Na8 Mg8 Si24 O60\n1.0\n7.204759 -8.882291 0.000000\n7.204759 8.882291 0.000000\n0.000000 0.000000 10.320221\nNa Mg Si O\n8 8 24 60\ndirect\n0.019150 0.480850 0.750000 Na\n0.480850 0.019150 0.250000 Na\n0.980850 0.519150 0.250000 Na\n0.519150 0.980850 0.750000 Na\n0.091525 0.908475 0.760800 Na\n0.408475 0.591525 0.260800 Na\n0.908475 0.091525 0.239200 Na\n0.591525 0.408475 0.739200 Na\n0.339299 0.160701 0.750000 Mg\n0.160701 0.339299 0.250000 Mg\n0.660701 0.839299 0.250000 Mg\n0.839299 0.660701 0.750000 Mg\n0.251345 0.251345 0.500000 Mg\n0.248655 0.248655 0.000000 Mg\n0.748655 0.748655 0.500000 Mg\n0.751345 0.751345 0.000000 Mg\n0.304420 0.920533 0.959725 Si\n0.195580 0.579467 0.459725 Si\n0.920533 0.304420 0.040275 Si\n0.579467 0.195580 0.540275 Si\n0.695580 0.079467 0.040275 Si\n0.804420 0.420533 0.540275 Si\n0.079467 0.695580 0.959725 Si\n0.420533 0.804420 0.459725 Si\n0.185552 0.036077 0.189596 Si\n0.314448 0.463923 0.689596 Si\n0.036077 0.185552 0.810404 Si\n0.463923 0.314448 0.310404 Si\n0.814448 0.963923 0.810404 Si\n0.685552 0.536077 0.310404 Si\n0.963923 0.814448 0.189596 Si\n0.536077 0.685552 0.689596 Si\n0.242351 0.978564 0.486332 Si\n0.257649 0.521436 0.986332 Si\n0.978564 0.242351 0.513668 Si\n0.521436 0.257649 0.013668 Si\n0.757649 0.021436 0.513668 Si\n0.742351 0.478564 0.013668 Si\n0.021436 0.757649 0.486332 Si\n0.478564 0.742351 0.986332 Si\n0.818403 0.181597 0.059988 O\n0.681597 0.318403 0.559988 O\n0.181597 0.818403 0.940012 O\n0.318403 0.681597 0.440012 O\n0.947498 0.052502 0.821858 O\n0.552502 0.447498 0.321858 O\n0.052502 0.947498 0.178142 O\n0.447498 0.552502 0.678142 O\n0.879896 0.120104 0.475622 O\n0.620104 0.379896 0.975622 O\n0.120104 0.879896 0.524378 O\n0.379896 0.620104 0.024378 O\n0.329896 0.994667 0.828965 O\n0.170104 0.505333 0.328965 O\n0.994667 0.329896 0.171035 O\n0.505333 0.170104 0.671035 O\n0.670104 0.005333 0.171035 O\n0.829896 0.494667 0.671035 O\n0.005333 0.670104 0.828965 O\n0.494667 0.829896 0.328965 O\n0.284004 0.997753 0.090489 O\n0.215996 0.502247 0.590489 O\n0.997753 0.284004 0.909511 O\n0.502247 0.215996 0.409511 O\n0.759653 0.981988 0.666696 O\n0.715996 0.002247 0.909511 O\n0.002247 0.715996 0.090489 O\n0.497753 0.784004 0.590489 O\n0.172029 0.169776 0.158287 O\n0.327971 0.330224 0.658287 O\n0.169776 0.172029 0.841713 O\n0.330224 0.327971 0.341713 O\n0.827971 0.830224 0.841713 O\n0.672029 0.669776 0.341713 O\n0.830224 0.827971 0.158287 O\n0.669776 0.672029 0.658287 O\n0.240347 0.018012 0.333304 O\n0.259653 0.481988 0.833304 O\n0.018012 0.240347 0.666696 O\n0.481988 0.259653 0.166696 O\n0.415753 0.857612 0.002764 O\n0.084247 0.642388 0.502764 O\n0.857612 0.415753 0.997236 O\n0.642388 0.084247 0.497236 O\n0.584247 0.142388 0.997236 O\n0.915753 0.357612 0.497236 O\n0.142388 0.584247 0.002764 O\n0.357612 0.915753 0.502764 O\n0.593277 0.750344 0.077294 O\n0.906723 0.749656 0.577294 O\n0.750344 0.593277 0.922706 O\n0.749656 0.906723 0.422706 O\n0.406723 0.249656 0.922706 O\n0.093277 0.250344 0.422706 O\n0.249656 0.406723 0.077294 O\n0.250344 0.093277 0.577294 O\n0.518012 0.740347 0.833304 O\n0.981988 0.759653 0.333304 O\n0.740347 0.518012 0.166696 O\n0.784004 0.497753 0.409511 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.529847715978927,
"density_atomic": 0.07570708965902151,
"volume": 1320.8802563985982,
"volume_molar": 7.954526831137249,
"formula_full": "Na8 Mg8 Si24 O60",
"formula_reduced": "Na2Mg2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -762.4180376400001,
"energy_per_atom": -7.624180376400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -721.19803764,
"band_gap": 4.410299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.725000Z",
"spacegroup": 64
},
{
"id": "mp-1213272",
"created_at": "2022-09-04T14:43:10.144244Z",
"structure_string": "Cs4 Sm8 Cl28\n1.0\n7.182527 0.000000 0.000000\n0.000000 13.017536 0.000000\n0.000000 0.000000 14.127696\nCs Sm Cl\n4 8 28\ndirect\n0.250000 0.803723 0.041015 Cs\n0.750000 0.196277 0.958985 Cs\n0.750000 0.303723 0.458985 Cs\n0.250000 0.696277 0.541015 Cs\n0.250000 0.459927 0.236653 Sm\n0.750000 0.540073 0.763347 Sm\n0.750000 0.959927 0.263347 Sm\n0.250000 0.040073 0.736653 Sm\n0.250000 0.155522 0.249209 Sm\n0.750000 0.844478 0.750791 Sm\n0.750000 0.655522 0.250791 Sm\n0.250000 0.344478 0.749209 Sm\n0.012178 0.305721 0.177446 Cl\n0.987822 0.694279 0.822554 Cl\n0.987822 0.805721 0.322554 Cl\n0.512178 0.694279 0.822554 Cl\n0.012178 0.194279 0.677446 Cl\n0.487822 0.305721 0.177446 Cl\n0.487822 0.194279 0.677446 Cl\n0.512178 0.805721 0.322554 Cl\n0.009426 0.575975 0.126414 Cl\n0.990574 0.424025 0.873586 Cl\n0.990574 0.075975 0.373586 Cl\n0.509426 0.424025 0.873586 Cl\n0.009426 0.924025 0.626414 Cl\n0.490574 0.575975 0.126414 Cl\n0.490574 0.924025 0.626414 Cl\n0.509426 0.075975 0.373586 Cl\n0.008469 0.039827 0.136765 Cl\n0.991531 0.960173 0.863235 Cl\n0.991531 0.539827 0.363235 Cl\n0.508469 0.960173 0.863235 Cl\n0.008469 0.460173 0.636765 Cl\n0.491531 0.039827 0.136765 Cl\n0.491531 0.460173 0.636765 Cl\n0.508469 0.539827 0.363235 Cl\n0.250000 0.311435 0.384954 Cl\n0.750000 0.688565 0.615046 Cl\n0.750000 0.811435 0.115046 Cl\n0.250000 0.188565 0.884954 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Sm",
"Cl"
],
"chemical_system": "Cl-Cs-Sm",
"density": 3.4283600822748976,
"density_atomic": 0.030281863364093362,
"volume": 1320.9226763578192,
"volume_molar": 19.886955725256776,
"formula_full": "Cs4 Sm8 Cl28",
"formula_reduced": "CsSm2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.83022678,
"energy_per_atom": -5.0207556695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.63822678,
"band_gap": 4.4861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.892000Z",
"spacegroup": 62
},
{
"id": "mp-573109",
"created_at": "2022-09-04T14:40:24.107850Z",
"structure_string": "Sm8 Se20 O52\n1.0\n10.480366 0.000000 0.000000\n0.000000 10.358264 0.000000\n0.000000 4.891242 12.167874\nSm Se O\n8 20 52\ndirect\n0.254351 0.176183 0.091692 Sm\n0.819628 0.062473 0.083836 Sm\n0.180372 0.937527 0.916164 Sm\n0.745649 0.823817 0.908308 Sm\n0.680372 0.062473 0.583836 Sm\n0.754351 0.823817 0.408308 Sm\n0.245649 0.176183 0.591692 Sm\n0.319628 0.937527 0.416164 Sm\n0.920931 0.098455 0.774384 Se\n0.424473 0.647050 0.036067 Se\n0.575527 0.352950 0.963933 Se\n0.268166 0.340851 0.307479 Se\n0.768166 0.659149 0.192521 Se\n0.924473 0.352950 0.463933 Se\n0.420931 0.901545 0.725616 Se\n0.428980 0.848461 0.178682 Se\n0.516460 0.405560 0.402909 Se\n0.231834 0.340851 0.807479 Se\n0.928980 0.151539 0.321318 Se\n0.016460 0.594440 0.097091 Se\n0.983540 0.405560 0.902909 Se\n0.579069 0.098455 0.274384 Se\n0.731834 0.659149 0.692521 Se\n0.079069 0.901545 0.225616 Se\n0.075527 0.647050 0.536067 Se\n0.483540 0.594440 0.597091 Se\n0.571020 0.151539 0.821318 Se\n0.071020 0.848461 0.678682 Se\n0.268696 0.327188 0.687774 O\n0.235854 0.172576 0.904829 O\n0.366841 0.796206 0.941485 O\n0.423490 0.084579 0.232581 O\n0.333603 0.020425 0.764201 O\n0.833603 0.979575 0.735799 O\n0.556732 0.980299 0.410002 O\n0.666397 0.979575 0.235799 O\n0.943268 0.980299 0.910002 O\n0.443268 0.019701 0.589998 O\n0.891983 0.637315 0.007964 O\n0.391983 0.362685 0.492036 O\n0.608017 0.637315 0.507964 O\n0.764146 0.827424 0.095171 O\n0.264146 0.172576 0.404829 O\n0.687525 0.052106 0.910133 O\n0.576510 0.915421 0.767419 O\n0.923490 0.915421 0.267419 O\n0.583769 0.665928 0.012203 O\n0.367131 0.796099 0.305989 O\n0.904251 0.323697 0.334199 O\n0.133159 0.796206 0.441485 O\n0.867131 0.203901 0.194011 O\n0.312475 0.947894 0.089867 O\n0.558034 0.638798 0.711798 O\n0.941966 0.638798 0.211798 O\n0.231304 0.327188 0.187774 O\n0.378724 0.726174 0.555017 O\n0.056732 0.019701 0.089998 O\n0.878724 0.273826 0.944983 O\n0.058034 0.361202 0.788202 O\n0.076510 0.084579 0.732581 O\n0.633159 0.203794 0.058515 O\n0.108017 0.362685 0.992036 O\n0.768696 0.672812 0.812226 O\n0.735854 0.827424 0.595171 O\n0.731304 0.672812 0.312226 O\n0.404251 0.676303 0.165801 O\n0.441966 0.361202 0.288202 O\n0.595749 0.323697 0.834199 O\n0.866841 0.203794 0.558515 O\n0.187525 0.947894 0.589867 O\n0.632869 0.203901 0.694011 O\n0.166397 0.020425 0.264201 O\n0.621276 0.273826 0.444983 O\n0.916231 0.665928 0.512203 O\n0.095749 0.676303 0.665801 O\n0.083769 0.334072 0.487797 O\n0.121276 0.726174 0.055017 O\n0.416231 0.334072 0.987797 O\n0.812475 0.052106 0.410133 O\n0.132869 0.796099 0.805989 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"Se",
"O"
],
"chemical_system": "O-Se-Sm",
"density": 4.543232693201711,
"density_atomic": 0.06056362447203176,
"volume": 1320.9249066152563,
"volume_molar": 9.94349465128366,
"formula_full": "Sm8 Se20 O52",
"formula_reduced": "Sm2Se5O13",
"formula_anonymous": "A2B5C13",
"energy": -523.3191874,
"energy_per_atom": -6.541489842500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.5951874,
"band_gap": 3.6065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.241000Z",
"spacegroup": 14
},
{
"id": "mp-1181942",
"created_at": "2022-09-04T14:43:05.713378Z",
"structure_string": "Eu8 Ga16 S32\n1.0\n0.000000 10.279657 10.416945\n6.168372 0.000000 10.416945\n6.168372 10.279657 0.000000\nEu Ga S\n8 16 32\ndirect\n0.247599 0.247599 0.752401 Eu\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Eu\n0.002401 0.002401 0.497599 Eu\n0.497599 0.497599 0.002401 Eu\n0.752401 0.752401 0.247599 Eu\n0.750000 0.750000 0.750000 Eu\n0.760418 0.488575 0.014755 Ga\n0.488575 0.760418 0.736252 Ga\n0.489582 0.761425 0.235245 Ga\n0.265713 0.984910 0.591408 Ga\n0.591408 0.157969 0.265713 Ga\n0.265090 0.984287 0.092031 Ga\n0.014755 0.736252 0.760418 Ga\n0.235245 0.513748 0.489582 Ga\n0.736252 0.014755 0.488575 Ga\n0.984910 0.265713 0.157969 Ga\n0.157969 0.591408 0.984910 Ga\n0.658592 0.092031 0.984287 Ga\n0.761425 0.489582 0.513748 Ga\n0.092031 0.658592 0.265090 Ga\n0.984287 0.265090 0.658592 Ga\n0.513748 0.235245 0.761425 Ga\n0.780916 0.471431 0.311120 S\n0.778569 0.469084 0.813467 S\n0.311120 0.436533 0.780916 S\n0.040334 0.042611 0.209498 S\n0.436533 0.311120 0.471431 S\n0.776921 0.975358 0.282752 S\n0.040753 0.542469 0.709842 S\n0.469084 0.778569 0.938880 S\n0.707531 0.209247 0.543063 S\n0.813467 0.938880 0.778569 S\n0.543063 0.540158 0.707531 S\n0.042611 0.040334 0.707557 S\n0.938880 0.813467 0.469084 S\n0.964969 0.282752 0.975358 S\n0.542443 0.040502 0.207389 S\n0.209666 0.207389 0.040502 S\n0.967248 0.285031 0.473079 S\n0.209498 0.707557 0.040334 S\n0.709842 0.706937 0.040753 S\n0.473079 0.274642 0.967248 S\n0.282752 0.964969 0.776921 S\n0.274642 0.473079 0.285031 S\n0.471431 0.780916 0.436533 S\n0.285031 0.967248 0.274642 S\n0.209247 0.707531 0.540158 S\n0.207389 0.209666 0.542443 S\n0.707557 0.209498 0.042611 S\n0.542469 0.040753 0.706937 S\n0.706937 0.709842 0.542469 S\n0.040502 0.542443 0.209666 S\n0.975358 0.776921 0.964969 S\n0.540158 0.543063 0.209247 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"S"
],
"chemical_system": "Eu-Ga-S",
"density": 4.220145859228459,
"density_atomic": 0.04239049415147925,
"volume": 1321.050889378364,
"volume_molar": 14.206347155285172,
"formula_full": "Eu8 Ga16 S32",
"formula_reduced": "Eu(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -343.41786273,
"energy_per_atom": -6.132461834464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.32186273,
"band_gap": 0.29,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.556000Z",
"spacegroup": 70
},
{
"id": "mp-1224483",
"created_at": "2022-09-04T14:42:19.277315Z",
"structure_string": "Mo12 P1 N3 O61\n1.0\n10.972602 0.000000 0.000000\n0.000000 10.972602 0.000000\n0.000000 0.000000 10.972602\nMo P N O\n12 1 3 61\ndirect\n0.266532 0.490938 0.733468 Mo\n0.490938 0.266532 0.733468 Mo\n0.266532 0.266532 0.509062 Mo\n0.266532 0.509062 0.266532 Mo\n0.490938 0.733468 0.266532 Mo\n0.266532 0.733468 0.490938 Mo\n0.733468 0.490938 0.266532 Mo\n0.509062 0.266532 0.266532 Mo\n0.733468 0.266532 0.490938 Mo\n0.733468 0.509062 0.733468 Mo\n0.509062 0.733468 0.733468 Mo\n0.733468 0.733468 0.509062 Mo\n0.500000 0.500000 0.500000 P\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.190412 0.362873 0.637127 O\n0.362873 0.362873 0.809588 O\n0.362873 0.190412 0.637127 O\n0.190412 0.637127 0.362873 O\n0.362873 0.637127 0.190412 O\n0.362873 0.809588 0.362873 O\n0.809588 0.362873 0.362873 O\n0.637127 0.362873 0.190412 O\n0.637127 0.190412 0.362873 O\n0.809588 0.637127 0.637127 O\n0.637127 0.637127 0.809588 O\n0.637127 0.809588 0.637127 O\n0.776182 0.607519 0.392481 O\n0.607519 0.607519 0.223818 O\n0.607519 0.776182 0.392481 O\n0.776182 0.392481 0.607519 O\n0.607519 0.392481 0.776182 O\n0.607519 0.223818 0.607519 O\n0.223818 0.607519 0.607519 O\n0.392481 0.607519 0.776182 O\n0.392481 0.776182 0.607519 O\n0.223818 0.392481 0.392481 O\n0.392481 0.392481 0.223818 O\n0.392481 0.223818 0.392481 O\n0.157738 0.516494 0.842262 O\n0.516494 0.157738 0.842262 O\n0.157738 0.157738 0.483506 O\n0.157738 0.483506 0.157738 O\n0.516494 0.842262 0.157738 O\n0.157738 0.842262 0.516494 O\n0.842262 0.516494 0.157738 O\n0.483506 0.157738 0.157738 O\n0.842262 0.157738 0.516494 O\n0.842262 0.483506 0.842262 O\n0.483506 0.842262 0.842262 O\n0.842262 0.842262 0.483506 O\n0.000000 0.303659 0.000000 O\n0.303659 0.000000 0.000000 O\n0.000000 0.000000 0.696341 O\n0.000000 0.696341 0.000000 O\n0.000000 0.000000 0.303659 O\n0.696341 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.081232 0.175147 0.824853 O\n0.175147 0.175147 0.918768 O\n0.175147 0.081232 0.824853 O\n0.081232 0.824853 0.175147 O\n0.175147 0.824853 0.081232 O\n0.175147 0.918768 0.175147 O\n0.918768 0.175147 0.175147 O\n0.824853 0.175147 0.081232 O\n0.824853 0.081232 0.175147 O\n0.918768 0.824853 0.824853 O\n0.824853 0.824853 0.918768 O\n0.824853 0.918768 0.824853 O\n0.418478 0.418478 0.581522 O\n0.418478 0.581522 0.418478 O\n0.581522 0.418478 0.418478 O\n0.581522 0.581522 0.581522 O\n",
"nsites": 77,
"nelements": 4,
"elements": [
"Mo",
"P",
"N",
"O"
],
"chemical_system": "Mo-N-O-P",
"density": 2.7656023323003365,
"density_atomic": 0.058285676981369154,
"volume": 1321.0792768970123,
"volume_molar": 10.332110857912758,
"formula_full": "Mo12 P1 N3 O61",
"formula_reduced": "Mo12PN3O61",
"formula_anonymous": "AB3C12D61",
"energy": -483.07155048,
"energy_per_atom": -6.27365649974026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.64755048,
"band_gap": 0.0351999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.5822478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.239000Z",
"spacegroup": 215
},
{
"id": "mp-1203893",
"created_at": "2022-09-04T14:43:40.133568Z",
"structure_string": "Sr4 P12 H60 N16 O40\n1.0\n10.645715 0.000000 0.000000\n0.000000 10.988583 0.000000\n0.000000 6.579033 11.293453\nSr P H N O\n4 12 60 16 40\ndirect\n0.974493 0.846780 0.453535 Sr\n0.525507 0.846780 0.953535 Sr\n0.025507 0.153220 0.546465 Sr\n0.474493 0.153220 0.046465 Sr\n0.646285 0.926801 0.348076 P\n0.853715 0.926801 0.848076 P\n0.353715 0.073199 0.651924 P\n0.146285 0.073199 0.151924 P\n0.722080 0.047671 0.497304 P\n0.777920 0.047671 0.997304 P\n0.277920 0.952329 0.502696 P\n0.222080 0.952329 0.002696 P\n0.659463 0.743412 0.605819 P\n0.840537 0.743412 0.105819 P\n0.340537 0.256588 0.394181 P\n0.159463 0.256588 0.894181 P\n0.567362 0.114180 0.359652 H\n0.932638 0.114180 0.859652 H\n0.432638 0.885820 0.640348 H\n0.067362 0.885820 0.140348 H\n0.674207 0.887197 0.690361 H\n0.825793 0.887197 0.190361 H\n0.325793 0.112803 0.309639 H\n0.174207 0.112803 0.809639 H\n0.492864 0.795741 0.480492 H\n0.007136 0.795741 0.980492 H\n0.507136 0.204259 0.519508 H\n0.992864 0.204259 0.019508 H\n0.338818 0.663984 0.379392 H\n0.161182 0.663984 0.879392 H\n0.661182 0.336016 0.620608 H\n0.838818 0.336016 0.120608 H\n0.281498 0.808721 0.259646 H\n0.218502 0.808721 0.759646 H\n0.718502 0.191279 0.740354 H\n0.781498 0.191279 0.240354 H\n0.430593 0.815106 0.299892 H\n0.069407 0.815106 0.799892 H\n0.569407 0.184894 0.700108 H\n0.930593 0.184894 0.200108 H\n0.390777 0.711897 0.242399 H\n0.109223 0.711897 0.742399 H\n0.609223 0.288103 0.757601 H\n0.890777 0.288103 0.257601 H\n0.200080 0.671842 0.592347 H\n0.299920 0.671842 0.092347 H\n0.799920 0.328158 0.407653 H\n0.700080 0.328158 0.907653 H\n0.108478 0.545666 0.677155 H\n0.391522 0.545666 0.177155 H\n0.891522 0.454334 0.322845 H\n0.608478 0.454334 0.822845 H\n0.101091 0.605417 0.428984 H\n0.398909 0.605417 0.928984 H\n0.898909 0.394583 0.571016 H\n0.601091 0.394583 0.071016 H\n0.996173 0.656569 0.327165 H\n0.503827 0.656569 0.827165 H\n0.003827 0.343431 0.672835 H\n0.496173 0.343431 0.172835 H\n0.760102 0.569788 0.535286 H\n0.739898 0.569788 0.035286 H\n0.239898 0.430212 0.464714 H\n0.260102 0.430212 0.964714 H\n0.696568 0.529542 0.444714 H\n0.803432 0.529542 0.944714 H\n0.303432 0.470458 0.555286 H\n0.196568 0.470458 0.055286 H\n0.361518 0.407818 0.754611 H\n0.138482 0.407818 0.254611 H\n0.638482 0.592182 0.245389 H\n0.861518 0.592182 0.745389 H\n0.460140 0.522998 0.673089 H\n0.039860 0.522998 0.173089 H\n0.539860 0.477002 0.326911 H\n0.960140 0.477002 0.826911 H\n0.653451 0.066047 0.372828 N\n0.846549 0.066047 0.872828 N\n0.346549 0.933953 0.627172 N\n0.153451 0.933953 0.127172 N\n0.659296 0.896299 0.608393 N\n0.840704 0.896299 0.108393 N\n0.340704 0.103701 0.391607 N\n0.159296 0.103701 0.891607 N\n0.589831 0.788793 0.475419 N\n0.910169 0.788793 0.975419 N\n0.410169 0.211207 0.524581 N\n0.089831 0.211207 0.024581 N\n0.361994 0.749796 0.297030 N\n0.138006 0.749796 0.797030 N\n0.638006 0.250204 0.702970 N\n0.861994 0.250204 0.202970 N\n0.779930 0.894970 0.329960 O\n0.720070 0.894970 0.829960 O\n0.220070 0.105030 0.670040 O\n0.279930 0.105030 0.170040 O\n0.549563 0.962332 0.253010 O\n0.950437 0.962332 0.753010 O\n0.450437 0.037668 0.746990 O\n0.049563 0.037668 0.246990 O\n0.862566 0.029976 0.484797 O\n0.637434 0.029976 0.984797 O\n0.137434 0.970024 0.515203 O\n0.362566 0.970024 0.015203 O\n0.684967 0.169116 0.513733 O\n0.815033 0.169116 0.013733 O\n0.315033 0.830884 0.486267 O\n0.184967 0.830884 0.986267 O\n0.792762 0.695116 0.600398 O\n0.707238 0.695116 0.100398 O\n0.207238 0.304884 0.399602 O\n0.292762 0.304884 0.899602 O\n0.577091 0.638601 0.707059 O\n0.922909 0.638601 0.207059 O\n0.422909 0.361399 0.292941 O\n0.077091 0.361399 0.792941 O\n0.114908 0.649178 0.627268 O\n0.385092 0.649178 0.127268 O\n0.885092 0.350822 0.372732 O\n0.614908 0.350822 0.872732 O\n0.034112 0.675307 0.386836 O\n0.465888 0.675307 0.886836 O\n0.965888 0.324693 0.613164 O\n0.534112 0.324693 0.113164 O\n0.750056 0.493851 0.516580 O\n0.749944 0.493851 0.016580 O\n0.249944 0.506149 0.483420 O\n0.250056 0.506149 0.983420 O\n0.400633 0.453388 0.674972 O\n0.099367 0.453388 0.174972 O\n0.599367 0.546612 0.325028 O\n0.900633 0.546612 0.825028 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Sr",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Sr",
"density": 2.0697926089248138,
"density_atomic": 0.09991499113481268,
"volume": 1321.1230717310063,
"volume_molar": 6.027264469127043,
"formula_full": "Sr4 P12 H60 N16 O40",
"formula_reduced": "SrP3H15(N2O5)2",
"formula_anonymous": "AB3C4D10E15",
"energy": -801.1457275199999,
"energy_per_atom": -6.069285814545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.88972752,
"band_gap": 4.9154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.533000Z",
"spacegroup": 14
},
{
"id": "mp-761065",
"created_at": "2022-09-04T14:43:19.095283Z",
"structure_string": "Na18 Fe6 P16 O58\n1.0\n5.090907 -8.817710 0.000000\n5.090907 8.817710 0.000000\n0.000000 0.000000 14.715851\nNa Fe P O\n18 6 16 58\ndirect\n0.103904 0.752351 0.941957 Na\n0.247649 0.896096 0.441957 Na\n0.103904 0.351553 0.441957 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.124883 Na\n0.333333 0.666667 0.624883 Na\n0.247649 0.351553 0.941957 Na\n0.648447 0.896096 0.941957 Na\n0.351553 0.247649 0.558043 Na\n0.648447 0.752351 0.441957 Na\n0.351553 0.103904 0.058043 Na\n0.752351 0.648447 0.058043 Na\n0.666667 0.333333 0.375117 Na\n0.666667 0.333333 0.875117 Na\n0.896096 0.648447 0.558043 Na\n0.752351 0.103904 0.558043 Na\n0.896096 0.247649 0.058043 Na\n0.000000 0.562821 0.750000 Fe\n0.000000 0.437179 0.250000 Fe\n0.437179 0.437179 0.750000 Fe\n0.562821 0.562821 0.250000 Fe\n0.437179 0.000000 0.250000 Fe\n0.562821 0.000000 0.750000 Fe\n0.090439 0.773243 0.162722 P\n0.226757 0.909561 0.662722 P\n0.090439 0.317195 0.662722 P\n0.333333 0.666667 0.863836 P\n0.333333 0.666667 0.363836 P\n0.226757 0.317195 0.162722 P\n0.317195 0.226757 0.337278 P\n0.682805 0.909561 0.162722 P\n0.317195 0.090439 0.837278 P\n0.682805 0.773243 0.662722 P\n0.773243 0.682805 0.837278 P\n0.666667 0.333333 0.136164 P\n0.666667 0.333333 0.636164 P\n0.909561 0.682805 0.337278 P\n0.773243 0.090439 0.337278 P\n0.909561 0.226757 0.837278 P\n0.000000 0.785018 0.250000 O\n0.990458 0.772221 0.421918 O\n0.089650 0.747151 0.665574 O\n0.227779 0.009542 0.921918 O\n0.252849 0.910350 0.165574 O\n0.094508 0.624320 0.169847 O\n0.188262 0.664630 0.827512 O\n0.094508 0.470188 0.669847 O\n0.990458 0.218237 0.921918 O\n0.000000 0.214982 0.750000 O\n0.089650 0.342499 0.165574 O\n0.335370 0.811738 0.327512 O\n0.375680 0.905492 0.669847 O\n0.188262 0.523632 0.327512 O\n0.333333 0.666667 0.468137 O\n0.333333 0.666667 0.968137 O\n0.335370 0.523632 0.827512 O\n0.529812 0.905492 0.169847 O\n0.476368 0.811738 0.827512 O\n0.252849 0.342499 0.665574 O\n0.214982 0.214982 0.250000 O\n0.227779 0.218237 0.421918 O\n0.218237 0.227779 0.078082 O\n0.375680 0.470188 0.169847 O\n0.476368 0.664630 0.327512 O\n0.342499 0.252849 0.834426 O\n0.529812 0.624320 0.669847 O\n0.657501 0.910350 0.665574 O\n0.214982 0.000000 0.750000 O\n0.218237 0.990458 0.578082 O\n0.781763 0.009542 0.421918 O\n0.342499 0.089650 0.334426 O\n0.470188 0.375680 0.330153 O\n0.657501 0.747151 0.165574 O\n0.523632 0.335370 0.672488 O\n0.624320 0.529812 0.830153 O\n0.781763 0.772221 0.921918 O\n0.772221 0.781763 0.578082 O\n0.785018 0.785018 0.750000 O\n0.747151 0.657501 0.334426 O\n0.523632 0.188262 0.172488 O\n0.470188 0.094508 0.830153 O\n0.664630 0.476368 0.172488 O\n0.666667 0.333333 0.031863 O\n0.666667 0.333333 0.531863 O\n0.811738 0.476368 0.672488 O\n0.624320 0.094508 0.330153 O\n0.664630 0.188262 0.672488 O\n0.910350 0.657501 0.834426 O\n0.009542 0.781763 0.078082 O\n0.905492 0.529812 0.330153 O\n0.811738 0.335370 0.172488 O\n0.905492 0.375680 0.830153 O\n0.747151 0.089650 0.834426 O\n0.772221 0.990458 0.078082 O\n0.785018 0.000000 0.250000 O\n0.910350 0.252849 0.334426 O\n0.009542 0.227779 0.578082 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 2.7304157733563206,
"density_atomic": 0.0741753703134743,
"volume": 1321.1932692191472,
"volume_molar": 8.11878759020641,
"formula_full": "Na18 Fe6 P16 O58",
"formula_reduced": "Na9Fe3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -685.0770851899999,
"energy_per_atom": -6.990582501938775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.69508519,
"band_gap": 2.1344000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0147086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.576000Z",
"spacegroup": 165
},
{
"id": "mp-1221527",
"created_at": "2022-09-04T14:46:55.353267Z",
"structure_string": "Na4 Mg6 Zn4 Si24 O60\n1.0\n5.144349 8.911110 0.000000\n-5.144349 8.911110 0.000000\n0.000000 0.001379 14.412481\nNa Mg Zn Si O\n4 6 4 24 60\ndirect\n0.333387 0.333212 0.250004 Na\n0.666788 0.666613 0.749996 Na\n0.000107 0.999893 0.500000 Na\n0.000055 0.999945 0.000000 Na\n0.333314 0.333588 0.503815 Mg\n0.333334 0.333268 0.996391 Mg\n0.666732 0.666666 0.003609 Mg\n0.666412 0.666686 0.496185 Mg\n0.500441 0.999954 0.500030 Mg\n0.000046 0.499559 0.499970 Mg\n0.500450 0.499550 0.500000 Zn\n0.499488 0.999936 0.000012 Zn\n0.000064 0.500512 0.999988 Zn\n0.500519 0.499481 0.000000 Zn\n0.352260 0.885540 0.360050 Si\n0.885499 0.762087 0.360054 Si\n0.762368 0.351311 0.359964 Si\n0.351509 0.886325 0.139879 Si\n0.886427 0.762002 0.139888 Si\n0.762071 0.351440 0.139894 Si\n0.237998 0.113573 0.860112 Si\n0.648560 0.237929 0.860106 Si\n0.113675 0.648491 0.860121 Si\n0.237913 0.114501 0.639946 Si\n0.648689 0.237632 0.640036 Si\n0.114460 0.647740 0.639950 Si\n0.650572 0.112715 0.139283 Si\n0.112791 0.236574 0.139302 Si\n0.236667 0.650506 0.139331 Si\n0.649940 0.113393 0.360573 Si\n0.113626 0.236397 0.360569 Si\n0.236319 0.650602 0.360573 Si\n0.763603 0.886374 0.639431 Si\n0.349398 0.763681 0.639427 Si\n0.886607 0.350060 0.639427 Si\n0.763426 0.887209 0.860698 Si\n0.349494 0.763333 0.860669 Si\n0.887285 0.349428 0.860717 Si\n0.392091 0.871679 0.250009 O\n0.871751 0.736227 0.250025 O\n0.736135 0.391961 0.250053 O\n0.263773 0.128249 0.749975 O\n0.608039 0.263865 0.749947 O\n0.128321 0.607909 0.749991 O\n0.601569 0.134919 0.249957 O\n0.134903 0.263318 0.249963 O\n0.263494 0.601621 0.250039 O\n0.736682 0.865097 0.750037 O\n0.398379 0.736506 0.749961 O\n0.865081 0.398431 0.750043 O\n0.495090 0.845339 0.423622 O\n0.845314 0.659468 0.423665 O\n0.660286 0.495703 0.423174 O\n0.495926 0.843857 0.076817 O\n0.843949 0.660084 0.076835 O\n0.660106 0.495882 0.076859 O\n0.339916 0.156051 0.923165 O\n0.504118 0.339894 0.923141 O\n0.156143 0.504074 0.923183 O\n0.340532 0.154686 0.576335 O\n0.504297 0.339714 0.576826 O\n0.154661 0.504910 0.576378 O\n0.501480 0.157900 0.079834 O\n0.157954 0.340486 0.079842 O\n0.340601 0.501385 0.079880 O\n0.502304 0.156216 0.420522 O\n0.156227 0.341391 0.420489 O\n0.340477 0.501468 0.420108 O\n0.658609 0.843773 0.579511 O\n0.498532 0.659523 0.579892 O\n0.843784 0.497696 0.579478 O\n0.659514 0.842046 0.920158 O\n0.498615 0.659399 0.920120 O\n0.842100 0.498520 0.920166 O\n0.273517 0.784134 0.383915 O\n0.783249 0.942104 0.384209 O\n0.942231 0.274627 0.384255 O\n0.273876 0.784008 0.115974 O\n0.784112 0.941980 0.115926 O\n0.942010 0.273824 0.115991 O\n0.058020 0.215888 0.884074 O\n0.726176 0.057990 0.884009 O\n0.215992 0.726124 0.884026 O\n0.057896 0.216751 0.615791 O\n0.725373 0.057769 0.615745 O\n0.215866 0.726483 0.616085 O\n0.726826 0.215472 0.115931 O\n0.215491 0.057595 0.115856 O\n0.057692 0.726736 0.115902 O\n0.727054 0.215396 0.384004 O\n0.216381 0.057464 0.384221 O\n0.057385 0.726014 0.384237 O\n0.942536 0.783619 0.615779 O\n0.273986 0.942615 0.615763 O\n0.784604 0.272946 0.615996 O\n0.942405 0.784509 0.884144 O\n0.273264 0.942308 0.884098 O\n0.784528 0.273174 0.884069 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si-Zn",
"density": 2.6810121241746314,
"density_atomic": 0.07416433440970659,
"volume": 1321.3898672455937,
"volume_molar": 8.119995693255795,
"formula_full": "Na4 Mg6 Zn4 Si24 O60",
"formula_reduced": "Na2Mg3Zn2(Si2O5)6",
"formula_anonymous": "A2B2C3D12E30",
"energy": -747.7175540000001,
"energy_per_atom": -7.629770959183674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.497554,
"band_gap": 4.1812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.287000Z",
"spacegroup": 5
},
{
"id": "mp-1217878",
"created_at": "2022-09-04T14:47:55.610476Z",
"structure_string": "Tb14 Au51\n1.0\n6.416160 -11.113115 0.000000\n6.416160 11.113115 0.000000\n0.000000 0.000000 9.266478\nTb Au\n14 51\ndirect\n0.461466 0.138754 0.500000 Tb\n0.861246 0.322712 0.500000 Tb\n0.677288 0.538534 0.500000 Tb\n0.536693 0.859711 0.500000 Tb\n0.140289 0.676982 0.500000 Tb\n0.323018 0.463307 0.500000 Tb\n0.114105 0.385300 0.000000 Tb\n0.614700 0.728805 0.000000 Tb\n0.271195 0.885895 0.000000 Tb\n0.882957 0.598928 0.000000 Tb\n0.401072 0.284029 0.000000 Tb\n0.715971 0.117043 0.000000 Tb\n0.000000 0.000000 0.299206 Tb\n0.000000 0.000000 0.700794 Tb\n0.493381 0.116158 0.152364 Au\n0.883842 0.377222 0.152364 Au\n0.622778 0.506619 0.152364 Au\n0.502225 0.883009 0.150738 Au\n0.116991 0.619217 0.150738 Au\n0.380783 0.497775 0.150738 Au\n0.502225 0.883009 0.849262 Au\n0.116991 0.619217 0.849262 Au\n0.380783 0.497775 0.849262 Au\n0.493381 0.116158 0.847636 Au\n0.883842 0.377222 0.847636 Au\n0.622778 0.506619 0.847636 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.103813 0.442332 0.338215 Au\n0.557668 0.661481 0.338215 Au\n0.338519 0.896187 0.338215 Au\n0.895695 0.555704 0.338524 Au\n0.444296 0.339991 0.338524 Au\n0.660009 0.104305 0.338524 Au\n0.895695 0.555704 0.661476 Au\n0.444296 0.339991 0.661476 Au\n0.660009 0.104305 0.661476 Au\n0.103813 0.442332 0.661785 Au\n0.557668 0.661481 0.661785 Au\n0.338519 0.896187 0.661785 Au\n0.193642 0.272343 0.234910 Au\n0.727657 0.921298 0.234910 Au\n0.078702 0.806358 0.234910 Au\n0.807631 0.735390 0.226405 Au\n0.264610 0.072240 0.226405 Au\n0.927760 0.192369 0.226405 Au\n0.807631 0.735390 0.773595 Au\n0.264610 0.072240 0.773595 Au\n0.927760 0.192369 0.773595 Au\n0.193642 0.272343 0.765090 Au\n0.727657 0.921298 0.765090 Au\n0.078702 0.806358 0.765090 Au\n0.666667 0.333333 0.316803 Au\n0.333333 0.666667 0.317303 Au\n0.333333 0.666667 0.682697 Au\n0.666667 0.333333 0.683197 Au\n0.059140 0.235700 0.500000 Au\n0.764300 0.823440 0.500000 Au\n0.176560 0.940860 0.500000 Au\n0.938986 0.761206 0.500000 Au\n0.238794 0.177781 0.500000 Au\n0.822219 0.061014 0.500000 Au\n0.138772 0.113350 0.000000 Au\n0.886650 0.025422 0.000000 Au\n0.974578 0.861228 0.000000 Au\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Tb",
"Au"
],
"chemical_system": "Au-Tb",
"density": 15.41866658629398,
"density_atomic": 0.049187830527894626,
"volume": 1321.4650717953139,
"volume_molar": 12.243151802730594,
"formula_full": "Tb14 Au51",
"formula_reduced": "Tb14Au51",
"formula_anonymous": "A14B51",
"energy": -273.0940945,
"energy_per_atom": -4.201447607692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.0940945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0819421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.506000Z",
"spacegroup": 174
},
{
"id": "mp-706408",
"created_at": "2022-09-04T14:44:51.521665Z",
"structure_string": "Nd4 P12 H48 O60\n1.0\n11.617379 0.000000 0.000000\n0.000000 8.921407 0.000000\n0.000000 1.035803 12.750366\nNd P H O\n4 12 48 60\ndirect\n0.098425 0.686837 0.300028 Nd\n0.598425 0.313163 0.199972 Nd\n0.901575 0.313163 0.699972 Nd\n0.401575 0.686837 0.800028 Nd\n0.905512 0.414406 0.178445 P\n0.405512 0.585594 0.321555 P\n0.094488 0.585594 0.821555 P\n0.594488 0.414406 0.678445 P\n0.783310 0.462736 0.974447 P\n0.283310 0.537264 0.525553 P\n0.216690 0.537264 0.025553 P\n0.716690 0.462736 0.474447 P\n0.144096 0.328277 0.223820 P\n0.644096 0.671723 0.276180 P\n0.855904 0.671723 0.776180 P\n0.355904 0.328277 0.723820 P\n0.134379 0.946955 0.446052 H\n0.634379 0.053045 0.053948 H\n0.865621 0.053045 0.553948 H\n0.365621 0.946955 0.946052 H\n0.164244 0.034576 0.331481 H\n0.664244 0.965424 0.168519 H\n0.835756 0.965424 0.668519 H\n0.335756 0.034576 0.831481 H\n0.207348 0.383151 0.414788 H\n0.707348 0.616849 0.085212 H\n0.792652 0.616849 0.585212 H\n0.292652 0.383151 0.914788 H\n0.137209 0.767877 0.044980 H\n0.637209 0.232123 0.455020 H\n0.862791 0.232123 0.955020 H\n0.362791 0.767877 0.544980 H\n0.880489 0.684955 0.459916 H\n0.380489 0.315045 0.040084 H\n0.119511 0.315045 0.540084 H\n0.619511 0.684955 0.959916 H\n0.007111 0.711542 0.504304 H\n0.507111 0.288458 0.995696 H\n0.992889 0.288458 0.495696 H\n0.492889 0.711542 0.004304 H\n0.863611 0.831617 0.242008 H\n0.363611 0.168383 0.257992 H\n0.136389 0.168383 0.757992 H\n0.636389 0.831617 0.742008 H\n0.936103 0.928244 0.159055 H\n0.436103 0.071756 0.340945 H\n0.063897 0.071756 0.840945 H\n0.563897 0.928244 0.659055 H\n0.312661 0.917543 0.411742 H\n0.812661 0.082457 0.088258 H\n0.687339 0.082457 0.588258 H\n0.187339 0.917543 0.911742 H\n0.439501 0.856511 0.403695 H\n0.939501 0.143489 0.096305 H\n0.560499 0.143489 0.596305 H\n0.060499 0.856511 0.903695 H\n0.914686 0.008149 0.369805 H\n0.414686 0.991851 0.130195 H\n0.085314 0.991851 0.630195 H\n0.585314 0.008149 0.869805 H\n0.148730 0.838428 0.623631 H\n0.648730 0.161572 0.876369 H\n0.851270 0.161572 0.376369 H\n0.351270 0.838428 0.123631 H\n0.936186 0.551121 0.233203 O\n0.436186 0.448879 0.266797 O\n0.063814 0.448879 0.766797 O\n0.563814 0.551121 0.733203 O\n0.806308 0.317651 0.219511 O\n0.306308 0.682349 0.280489 O\n0.193692 0.682349 0.780489 O\n0.693692 0.317651 0.719511 O\n0.895661 0.453836 0.055477 O\n0.395661 0.546164 0.444523 O\n0.104339 0.546164 0.944523 O\n0.604339 0.453836 0.555477 O\n0.847337 0.321554 0.905760 O\n0.347337 0.678446 0.594240 O\n0.152663 0.678446 0.094240 O\n0.652663 0.321554 0.405760 O\n0.681113 0.368792 0.017935 O\n0.181113 0.631208 0.482065 O\n0.318887 0.631208 0.982065 O\n0.818887 0.368792 0.517935 O\n0.794467 0.558880 0.858179 O\n0.294467 0.441120 0.641821 O\n0.205533 0.441120 0.141821 O\n0.705533 0.558880 0.358179 O\n0.203578 0.179548 0.240950 O\n0.703578 0.820452 0.259050 O\n0.796422 0.820452 0.759050 O\n0.296422 0.179548 0.740950 O\n0.127805 0.417885 0.319204 O\n0.627805 0.582115 0.180796 O\n0.872195 0.582115 0.680796 O\n0.372195 0.417885 0.819204 O\n0.016292 0.299416 0.177817 O\n0.516292 0.700584 0.322183 O\n0.983708 0.700584 0.822183 O\n0.483708 0.299416 0.677817 O\n0.162301 0.934847 0.373280 O\n0.662301 0.065153 0.126720 O\n0.837699 0.065153 0.626720 O\n0.337699 0.934847 0.873280 O\n0.257581 0.368731 0.986680 O\n0.757581 0.631269 0.513320 O\n0.742419 0.631269 0.013320 O\n0.242419 0.368731 0.486680 O\n0.961833 0.716776 0.439563 O\n0.461833 0.283224 0.060437 O\n0.038167 0.283224 0.560437 O\n0.538167 0.716776 0.939563 O\n0.942654 0.871712 0.229174 O\n0.442654 0.128288 0.270826 O\n0.057346 0.128288 0.770826 O\n0.557346 0.871712 0.729174 O\n0.391646 0.924728 0.441501 O\n0.891646 0.075272 0.058499 O\n0.608354 0.075272 0.558499 O\n0.108354 0.924728 0.941501 O\n0.898773 0.087140 0.416684 O\n0.398773 0.912860 0.083316 O\n0.101227 0.912860 0.583316 O\n0.601227 0.087140 0.916684 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Nd",
"P",
"H",
"O"
],
"chemical_system": "H-Nd-O-P",
"density": 2.4590953923682184,
"density_atomic": 0.09383341519551235,
"volume": 1321.4908542083033,
"volume_molar": 6.417906400883098,
"formula_full": "Nd4 P12 H48 O60",
"formula_reduced": "NdP3(H4O5)3",
"formula_anonymous": "AB3C12D15",
"energy": -780.09567882,
"energy_per_atom": -6.291094184032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.87567882,
"band_gap": 4.3711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.944000Z",
"spacegroup": 14
},
{
"id": "mp-1198842",
"created_at": "2022-09-04T14:47:27.722036Z",
"structure_string": "Cs8 Cu8 P8 S24\n1.0\n13.220733 0.000000 0.000000\n0.000000 9.716953 0.000000\n0.000000 2.948224 10.287412\nCs Cu P S\n8 8 8 24\ndirect\n0.684116 0.888527 0.117829 Cs\n0.184116 0.111473 0.382171 Cs\n0.315884 0.111473 0.882171 Cs\n0.815884 0.888527 0.617829 Cs\n0.650684 0.363043 0.672885 Cs\n0.150684 0.636957 0.827115 Cs\n0.349316 0.636957 0.327115 Cs\n0.849316 0.363043 0.172885 Cs\n0.902401 0.481070 0.544221 Cu\n0.402401 0.518930 0.955779 Cu\n0.097599 0.518930 0.455779 Cu\n0.597599 0.481070 0.044221 Cu\n0.955546 0.952419 0.903760 Cu\n0.455546 0.047581 0.596240 Cu\n0.044454 0.047581 0.096240 Cu\n0.544454 0.952419 0.403760 Cu\n0.036401 0.219140 0.667040 P\n0.536401 0.780860 0.832960 P\n0.963599 0.780860 0.332960 P\n0.463599 0.219140 0.167040 P\n0.041470 0.716681 0.166404 P\n0.541470 0.283319 0.333596 P\n0.958530 0.283319 0.833596 P\n0.458530 0.716681 0.666404 P\n0.071948 0.008036 0.741337 S\n0.571948 0.991964 0.758663 S\n0.928052 0.991964 0.258663 S\n0.428052 0.008036 0.241337 S\n0.935808 0.723912 0.024578 S\n0.435808 0.276088 0.475422 S\n0.064192 0.276088 0.975422 S\n0.564192 0.723912 0.524578 S\n0.846189 0.134956 0.891042 S\n0.346189 0.865044 0.608958 S\n0.153811 0.865044 0.108958 S\n0.653811 0.134956 0.391042 S\n0.930247 0.258177 0.523027 S\n0.430247 0.741823 0.976973 S\n0.069753 0.741823 0.476973 S\n0.569753 0.258177 0.023027 S\n0.907328 0.486528 0.754826 S\n0.407328 0.513472 0.745174 S\n0.092672 0.513472 0.245174 S\n0.592672 0.486528 0.254826 S\n0.164555 0.339622 0.616318 S\n0.664555 0.660378 0.883682 S\n0.835445 0.660378 0.383682 S\n0.335445 0.339622 0.116318 S\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"P",
"S"
],
"chemical_system": "Cs-Cu-P-S",
"density": 3.252991700470434,
"density_atomic": 0.0363203033865517,
"volume": 1321.5748637653985,
"volume_molar": 16.580645530152193,
"formula_full": "Cs8 Cu8 P8 S24",
"formula_reduced": "CsCuPS3",
"formula_anonymous": "ABCD3",
"energy": -225.45986607,
"energy_per_atom": -4.697080543125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.38786607,
"band_gap": 2.1498,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.813000Z",
"spacegroup": 14
},
{
"id": "mp-582585",
"created_at": "2022-09-04T14:39:13.629053Z",
"structure_string": "Sr8 Cu16 P16 O64\n1.0\n8.055970 0.000000 0.000000\n0.000000 10.548931 0.000000\n0.000000 0.000000 15.551337\nSr Cu P O\n8 16 16 64\ndirect\n0.972137 0.913870 0.124003 Sr\n0.472137 0.086130 0.624003 Sr\n0.027863 0.586130 0.624003 Sr\n0.527863 0.913870 0.375997 Sr\n0.527863 0.413870 0.124003 Sr\n0.972137 0.413870 0.375997 Sr\n0.027863 0.086130 0.875997 Sr\n0.472137 0.586130 0.875997 Sr\n0.082422 0.050628 0.327378 Cu\n0.917578 0.949372 0.672622 Cu\n0.906098 0.290155 0.076690 Cu\n0.082422 0.550628 0.172622 Cu\n0.917578 0.449372 0.827378 Cu\n0.593902 0.790155 0.076690 Cu\n0.093902 0.709845 0.923310 Cu\n0.406098 0.209845 0.923310 Cu\n0.406098 0.709845 0.576690 Cu\n0.593902 0.290155 0.423310 Cu\n0.417578 0.550628 0.327378 Cu\n0.417578 0.050628 0.172622 Cu\n0.582422 0.449372 0.672622 Cu\n0.582422 0.949372 0.827378 Cu\n0.093902 0.209845 0.576690 Cu\n0.906098 0.790155 0.423310 Cu\n0.250000 0.327816 0.750000 P\n0.750000 0.704276 0.750000 P\n0.795403 0.569687 0.006645 P\n0.250000 0.827816 0.750000 P\n0.204597 0.930313 0.506645 P\n0.295403 0.930313 0.993355 P\n0.250000 0.295724 0.250000 P\n0.704597 0.069687 0.006645 P\n0.750000 0.204276 0.750000 P\n0.750000 0.672184 0.250000 P\n0.204597 0.430313 0.993355 P\n0.704597 0.569687 0.493355 P\n0.750000 0.172184 0.250000 P\n0.795403 0.069687 0.493355 P\n0.250000 0.795724 0.250000 P\n0.295403 0.430313 0.506645 P\n0.653462 0.473855 0.421232 O\n0.767826 0.502814 0.919175 O\n0.086294 0.815083 0.503927 O\n0.913706 0.684917 0.003927 O\n0.591535 0.088506 0.257895 O\n0.267826 0.997186 0.080825 O\n0.758781 0.758042 0.168666 O\n0.615012 0.115011 0.468215 O\n0.741219 0.758042 0.331334 O\n0.241219 0.741958 0.668666 O\n0.903731 0.620425 0.773762 O\n0.758781 0.258042 0.331334 O\n0.096269 0.879575 0.273762 O\n0.096269 0.379575 0.226238 O\n0.908465 0.588506 0.257895 O\n0.653462 0.973855 0.078768 O\n0.741219 0.258042 0.168666 O\n0.308582 0.718795 0.329341 O\n0.191418 0.718795 0.170659 O\n0.258781 0.241958 0.668666 O\n0.115012 0.384989 0.531785 O\n0.403731 0.879575 0.226238 O\n0.091535 0.911494 0.757895 O\n0.232174 0.497186 0.080825 O\n0.591535 0.588506 0.242105 O\n0.153462 0.526145 0.921232 O\n0.732174 0.002814 0.919175 O\n0.091535 0.411494 0.742105 O\n0.884988 0.615011 0.468215 O\n0.913706 0.184917 0.496073 O\n0.086294 0.315083 0.996073 O\n0.258781 0.741958 0.831334 O\n0.241219 0.241958 0.831334 O\n0.413706 0.315083 0.503927 O\n0.267826 0.497186 0.419175 O\n0.408465 0.411494 0.757895 O\n0.403731 0.379575 0.273762 O\n0.767826 0.002814 0.580825 O\n0.808582 0.781205 0.670659 O\n0.808582 0.281205 0.829341 O\n0.903731 0.120425 0.726238 O\n0.346538 0.026145 0.921232 O\n0.596269 0.620425 0.726238 O\n0.384988 0.884989 0.531785 O\n0.586294 0.184917 0.003927 O\n0.191418 0.218795 0.329341 O\n0.408465 0.911494 0.742105 O\n0.586294 0.684917 0.496073 O\n0.384988 0.384989 0.968215 O\n0.846538 0.973855 0.421232 O\n0.732174 0.502814 0.580825 O\n0.232174 0.997186 0.419175 O\n0.908465 0.088506 0.242105 O\n0.413706 0.815083 0.996073 O\n0.153462 0.026145 0.578768 O\n0.308582 0.218795 0.170659 O\n0.115012 0.884989 0.968215 O\n0.691418 0.281205 0.670659 O\n0.615012 0.615011 0.031785 O\n0.846538 0.473855 0.078768 O\n0.596269 0.120425 0.773762 O\n0.346538 0.526145 0.578768 O\n0.884988 0.115011 0.031785 O\n0.691418 0.781205 0.829341 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sr",
"density": 4.067519790100551,
"density_atomic": 0.07869358210457228,
"volume": 1321.5817252009087,
"volume_molar": 7.6526453605803,
"formula_full": "Sr8 Cu16 P16 O64",
"formula_reduced": "SrCu2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -728.7812885899999,
"energy_per_atom": -7.00751239028846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -684.81328859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.829000Z",
"spacegroup": 56
}
]
}