GET /third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12141
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=formula_reduced&page=12142",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12140",
    "results": [
        {
            "id": "mp-709143",
            "created_at": "2022-09-04T14:40:05.413227Z",
            "structure_string": "Zr8 H88 C32 N8 O8 F40\n1.0\n9.866834 0.000000 0.000000\n0.000000 10.160485 0.000000\n0.000000 0.000000 19.319171\nZr H C N O F\n8 88 32 8 8 40\ndirect\n0.091203 0.531516 0.419573 Zr\n0.591203 0.468484 0.080427 Zr\n0.908797 0.968484 0.919573 Zr\n0.408797 0.031516 0.580427 Zr\n0.908797 0.468484 0.580427 Zr\n0.408797 0.531516 0.919573 Zr\n0.091203 0.031516 0.080427 Zr\n0.591203 0.968484 0.419573 Zr\n0.143829 0.011480 0.444452 H\n0.643829 0.988520 0.055548 H\n0.856171 0.488520 0.944452 H\n0.356171 0.511480 0.555548 H\n0.856171 0.988520 0.555548 H\n0.356171 0.011480 0.944452 H\n0.143829 0.511480 0.055548 H\n0.643829 0.488520 0.444452 H\n0.967986 0.971659 0.425159 H\n0.467986 0.028341 0.074841 H\n0.032014 0.528341 0.925159 H\n0.532014 0.471659 0.574841 H\n0.032014 0.028341 0.574841 H\n0.532014 0.971659 0.925159 H\n0.967986 0.471659 0.074841 H\n0.467986 0.528341 0.425159 H\n0.019158 0.140530 0.435005 H\n0.519158 0.859470 0.064995 H\n0.980842 0.359470 0.935005 H\n0.480842 0.640530 0.564995 H\n0.980842 0.859470 0.564995 H\n0.480842 0.140530 0.935005 H\n0.019158 0.640530 0.064995 H\n0.519158 0.359470 0.435005 H\n0.223155 0.140727 0.273752 H\n0.723155 0.859273 0.226248 H\n0.776845 0.359273 0.773752 H\n0.276845 0.640727 0.726248 H\n0.776845 0.859273 0.726248 H\n0.276845 0.140727 0.773752 H\n0.223155 0.640727 0.226248 H\n0.723155 0.359273 0.273752 H\n0.292644 0.093627 0.356375 H\n0.792644 0.906373 0.143625 H\n0.707356 0.406373 0.856375 H\n0.207356 0.593627 0.643625 H\n0.707356 0.906373 0.643625 H\n0.207356 0.093627 0.856375 H\n0.292644 0.593627 0.143625 H\n0.792644 0.406373 0.356375 H\n0.180955 0.233387 0.350538 H\n0.680955 0.766613 0.149462 H\n0.819045 0.266613 0.850538 H\n0.319045 0.733387 0.649462 H\n0.819045 0.766613 0.649462 H\n0.319045 0.233387 0.850538 H\n0.180955 0.733387 0.149462 H\n0.680955 0.266613 0.350538 H\n0.137342 0.917515 0.260087 H\n0.637342 0.082485 0.239913 H\n0.862658 0.582485 0.760087 H\n0.362658 0.417515 0.739913 H\n0.862658 0.082485 0.739913 H\n0.362658 0.917515 0.760087 H\n0.137342 0.417515 0.239913 H\n0.637342 0.582485 0.260087 H\n0.026557 0.848546 0.325215 H\n0.526557 0.151454 0.174785 H\n0.973443 0.651454 0.825215 H\n0.473443 0.348546 0.674785 H\n0.973443 0.151454 0.674785 H\n0.473443 0.848546 0.825215 H\n0.026557 0.348546 0.174785 H\n0.526557 0.651454 0.325215 H\n0.201876 0.873254 0.344906 H\n0.701876 0.126746 0.155094 H\n0.798124 0.626746 0.844906 H\n0.298124 0.373254 0.655094 H\n0.798124 0.126746 0.655094 H\n0.298124 0.873254 0.844906 H\n0.201876 0.373254 0.155094 H\n0.701876 0.626746 0.344906 H\n0.964319 0.209092 0.303478 H\n0.464319 0.790908 0.196522 H\n0.035681 0.290908 0.803478 H\n0.535681 0.709092 0.696522 H\n0.035681 0.790908 0.696522 H\n0.535681 0.209092 0.803478 H\n0.964319 0.709092 0.196522 H\n0.464319 0.290908 0.303478 H\n0.879423 0.037128 0.301357 H\n0.379423 0.962872 0.198643 H\n0.120577 0.462872 0.801357 H\n0.620577 0.537128 0.698643 H\n0.120577 0.962872 0.698643 H\n0.620577 0.037128 0.801357 H\n0.879423 0.537128 0.198643 H\n0.379423 0.462872 0.301357 H\n0.050620 0.042572 0.418022 C\n0.550620 0.957428 0.081978 C\n0.949380 0.457428 0.918022 C\n0.449380 0.542572 0.581978 C\n0.949380 0.957428 0.581978 C\n0.449380 0.042572 0.918022 C\n0.050620 0.542572 0.081978 C\n0.550620 0.457428 0.418022 C\n0.205110 0.135717 0.329637 C\n0.705110 0.864283 0.170363 C\n0.794890 0.364283 0.829637 C\n0.294890 0.635717 0.670363 C\n0.794890 0.864283 0.670363 C\n0.294890 0.135717 0.829637 C\n0.205110 0.635717 0.170363 C\n0.705110 0.364283 0.329637 C\n0.115007 0.910787 0.315763 C\n0.615007 0.089213 0.184237 C\n0.884993 0.589213 0.815763 C\n0.384993 0.410787 0.684237 C\n0.884993 0.089213 0.684237 C\n0.384993 0.910787 0.815763 C\n0.115007 0.410787 0.184237 C\n0.615007 0.589213 0.315763 C\n0.966202 0.102273 0.307547 C\n0.466202 0.897727 0.192453 C\n0.033798 0.397727 0.807547 C\n0.533798 0.602273 0.692453 C\n0.033798 0.897727 0.692453 C\n0.533798 0.102273 0.807547 C\n0.966202 0.602273 0.192453 C\n0.466202 0.397727 0.307547 C\n0.084377 0.048028 0.341208 N\n0.584377 0.951972 0.158792 N\n0.915623 0.451972 0.841208 N\n0.415623 0.548028 0.658792 N\n0.915623 0.951972 0.658792 N\n0.415623 0.048028 0.841208 N\n0.084377 0.548028 0.158792 N\n0.584377 0.451972 0.341208 N\n0.240917 0.689408 0.450144 O\n0.740917 0.310592 0.049856 O\n0.759083 0.810592 0.950144 O\n0.259083 0.189408 0.549856 O\n0.759083 0.310592 0.549856 O\n0.259083 0.689408 0.950144 O\n0.240917 0.189408 0.049856 O\n0.740917 0.810592 0.450144 O\n0.937865 0.412223 0.471328 F\n0.437865 0.587777 0.028672 F\n0.062135 0.087777 0.971328 F\n0.562135 0.912223 0.528672 F\n0.062135 0.587777 0.528672 F\n0.562135 0.412223 0.971328 F\n0.937865 0.912223 0.028672 F\n0.437865 0.087777 0.471328 F\n0.222062 0.594514 0.340697 F\n0.722062 0.405486 0.159303 F\n0.777938 0.905486 0.840697 F\n0.277938 0.094514 0.659303 F\n0.777938 0.405486 0.659303 F\n0.277938 0.594514 0.840697 F\n0.222062 0.094514 0.159303 F\n0.722062 0.905486 0.340697 F\n0.960557 0.672359 0.391716 F\n0.460557 0.327641 0.108284 F\n0.039443 0.827641 0.891716 F\n0.539443 0.172359 0.608284 F\n0.039443 0.327641 0.608284 F\n0.539443 0.672359 0.891716 F\n0.960557 0.172359 0.108284 F\n0.460557 0.827641 0.391716 F\n0.247613 0.421890 0.455357 F\n0.747613 0.578110 0.044643 F\n0.752387 0.078110 0.955357 F\n0.252387 0.921890 0.544643 F\n0.752387 0.578110 0.544643 F\n0.252387 0.421890 0.955357 F\n0.247613 0.921890 0.044643 F\n0.747613 0.078110 0.455357 F\n0.034515 0.402459 0.344242 F\n0.534515 0.597541 0.155758 F\n0.965485 0.097541 0.844242 F\n0.465485 0.902459 0.655758 F\n0.965485 0.597541 0.655758 F\n0.465485 0.402459 0.844242 F\n0.034515 0.902459 0.155758 F\n0.534515 0.097541 0.344242 F\n",
            "nsites": 184,
            "nelements": 6,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "O",
                "F"
            ],
            "chemical_system": "C-F-H-N-O-Zr",
            "density": 1.8886304012548025,
            "density_atomic": 0.09500294664364399,
            "volume": 1936.7820315109163,
            "volume_molar": 6.338898921302986,
            "formula_full": "Zr8 H88 C32 N8 O8 F40",
            "formula_reduced": "ZrH11C4NOF5",
            "formula_anonymous": "ABCD4E5F11",
            "energy": -1024.44440468,
            "energy_per_atom": -5.567632634130434,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -997.58040468,
            "band_gap": 0.0,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 20.6589806,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:53.595000Z",
            "spacegroup": 61
        },
        {
            "id": "mp-707343",
            "created_at": "2022-09-04T14:41:46.381221Z",
            "structure_string": "Zr2 H24 C4 N12 F12\n1.0\n8.290869 0.000000 0.000000\n-3.634709 7.564356 0.000000\n-2.172705 -3.072725 9.331889\nZr H C N F\n2 24 4 12 12\ndirect\n0.479497 0.142691 0.154745 Zr\n0.520503 0.857309 0.845255 Zr\n0.280240 0.012011 0.415795 H\n0.719760 0.987989 0.584205 H\n0.249450 0.923219 0.560124 H\n0.750550 0.076781 0.439876 H\n0.277716 0.320977 0.776046 H\n0.722284 0.679023 0.223954 H\n0.252848 0.100462 0.768836 H\n0.747152 0.899538 0.231164 H\n0.346014 0.663953 0.116271 H\n0.653986 0.336047 0.883729 H\n0.355357 0.460418 0.115886 H\n0.644643 0.539582 0.884114 H\n0.084769 0.197043 0.108911 H\n0.915231 0.802957 0.891089 H\n0.920001 0.232415 0.176754 H\n0.079999 0.767585 0.823246 H\n0.327539 0.310137 0.441361 H\n0.672461 0.689863 0.558639 H\n0.313225 0.435923 0.590473 H\n0.686775 0.564077 0.409527 H\n0.090195 0.485112 0.818641 H\n0.909805 0.514888 0.181359 H\n0.125473 0.708622 0.196313 H\n0.874527 0.291378 0.803687 H\n0.127089 0.463732 0.157743 C\n0.872911 0.536268 0.842257 C\n0.264478 0.175396 0.586440 C\n0.735522 0.824604 0.413560 C\n0.741881 0.977667 0.487225 N\n0.258119 0.022333 0.512775 N\n0.247135 0.192421 0.717414 N\n0.752865 0.807579 0.282586 N\n0.704669 0.459712 0.862593 N\n0.295331 0.540288 0.137407 N\n0.042286 0.285339 0.152601 N\n0.957714 0.714661 0.847399 N\n0.278064 0.308946 0.526574 N\n0.721936 0.691054 0.473426 N\n0.949884 0.428769 0.811169 N\n0.050116 0.571231 0.188831 N\n0.746168 0.870048 0.984945 F\n0.253832 0.129952 0.015055 F\n0.410456 0.862400 0.027597 F\n0.589544 0.137600 0.972403 F\n0.460777 0.298954 0.325986 F\n0.539223 0.701046 0.674014 F\n0.648039 0.421480 0.164637 F\n0.351961 0.578520 0.835363 F\n0.725193 0.153096 0.264526 F\n0.274807 0.846904 0.735474 F\n0.311491 0.948791 0.237050 F\n0.688509 0.051209 0.762950 F\n",
            "nsites": 54,
            "nelements": 5,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "F"
            ],
            "chemical_system": "C-F-H-N-Zr",
            "density": 1.8463615917407465,
            "density_atomic": 0.09226822852032282,
            "volume": 585.250208722779,
            "volume_molar": 6.526776179162881,
            "formula_full": "Zr2 H24 C4 N12 F12",
            "formula_reduced": "ZrH12C2(NF)6",
            "formula_anonymous": "AB2C6D6E12",
            "energy": -331.69279225,
            "energy_per_atom": -6.142459115740741,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -321.81679225,
            "band_gap": 4.3987,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0001387,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:24.621000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-1196825",
            "created_at": "2022-09-04T14:44:06.156253Z",
            "structure_string": "Zr4 H48 N20 F16\n1.0\n9.162793 0.000000 0.000000\n0.000000 9.162793 0.000000\n0.000000 0.000000 10.850025\nZr H N F\n4 48 20 16\ndirect\n0.000000 0.000000 0.250000 Zr\n0.000000 0.000000 0.750000 Zr\n0.500000 0.500000 0.750000 Zr\n0.500000 0.500000 0.250000 Zr\n0.767920 0.799084 0.352853 H\n0.232080 0.799084 0.852853 H\n0.767920 0.200916 0.852853 H\n0.232080 0.200916 0.352853 H\n0.299084 0.267920 0.852853 H\n0.700916 0.267920 0.352853 H\n0.299084 0.732080 0.352853 H\n0.700916 0.732080 0.852853 H\n0.732080 0.700916 0.647147 H\n0.267920 0.700916 0.147147 H\n0.732080 0.299084 0.147147 H\n0.267920 0.299084 0.647147 H\n0.200916 0.232080 0.147147 H\n0.799084 0.232080 0.647147 H\n0.200916 0.767920 0.647147 H\n0.799084 0.767920 0.147147 H\n0.698072 0.962535 0.324045 H\n0.301928 0.962535 0.824045 H\n0.698072 0.037465 0.824045 H\n0.301928 0.037465 0.324045 H\n0.462535 0.198072 0.824045 H\n0.537465 0.198072 0.324045 H\n0.462535 0.801928 0.324045 H\n0.537465 0.801928 0.824045 H\n0.801928 0.537465 0.675955 H\n0.198072 0.537465 0.175955 H\n0.801928 0.462535 0.175955 H\n0.198072 0.462535 0.675955 H\n0.037465 0.301928 0.175955 H\n0.962535 0.301928 0.675955 H\n0.037465 0.698072 0.675955 H\n0.962535 0.698072 0.175955 H\n0.798519 0.934694 0.450354 H\n0.201481 0.934694 0.950354 H\n0.798519 0.065306 0.950354 H\n0.201481 0.065306 0.450354 H\n0.434694 0.298519 0.950354 H\n0.565306 0.298519 0.450354 H\n0.434694 0.701481 0.450354 H\n0.565306 0.701481 0.950354 H\n0.701481 0.565306 0.549646 H\n0.298519 0.565306 0.049646 H\n0.701481 0.434694 0.049646 H\n0.298519 0.434694 0.549646 H\n0.065306 0.201481 0.049646 H\n0.934694 0.201481 0.549646 H\n0.065306 0.798519 0.549646 H\n0.934694 0.798519 0.049646 H\n0.786637 0.909101 0.358677 N\n0.213363 0.909101 0.858677 N\n0.786637 0.090899 0.858677 N\n0.213363 0.090899 0.358677 N\n0.409101 0.286637 0.858677 N\n0.590899 0.286637 0.358677 N\n0.409101 0.713363 0.358677 N\n0.590899 0.713363 0.858677 N\n0.713363 0.590899 0.641323 N\n0.286637 0.590899 0.141323 N\n0.713363 0.409101 0.141323 N\n0.286637 0.409101 0.641323 N\n0.090899 0.213363 0.141323 N\n0.909101 0.213363 0.641323 N\n0.090899 0.786637 0.641323 N\n0.909101 0.786637 0.141323 N\n0.000000 0.500000 0.334587 N\n0.000000 0.500000 0.834587 N\n0.500000 0.000000 0.665413 N\n0.500000 0.000000 0.165413 N\n0.928725 0.164825 0.366703 F\n0.071275 0.164825 0.866703 F\n0.928725 0.835175 0.866703 F\n0.071275 0.835175 0.366703 F\n0.664825 0.428725 0.866703 F\n0.335175 0.428725 0.366703 F\n0.664825 0.571275 0.366703 F\n0.335175 0.571275 0.866703 F\n0.571275 0.335175 0.633297 F\n0.428725 0.335175 0.133297 F\n0.571275 0.664825 0.133297 F\n0.428725 0.664825 0.633297 F\n0.835175 0.071275 0.133297 F\n0.164825 0.071275 0.633297 F\n0.835175 0.928725 0.633297 F\n0.164825 0.928725 0.133297 F\n",
            "nsites": 88,
            "nelements": 4,
            "elements": [
                "Zr",
                "H",
                "N",
                "F"
            ],
            "chemical_system": "F-H-N-Zr",
            "density": 1.8181331652489734,
            "density_atomic": 0.0966042387429409,
            "volume": 910.9331137546009,
            "volume_molar": 6.233826629517385,
            "formula_full": "Zr4 H48 N20 F16",
            "formula_reduced": "ZrH12N5F4",
            "formula_anonymous": "AB4C5D12",
            "energy": -486.25410174,
            "energy_per_atom": -5.5256147925,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -471.64210174,
            "band_gap": 2.1668,
            "is_gap_direct": true,
            "is_magnetic": true,
            "total_magnetization": 11.9728125,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:27.458000Z",
            "spacegroup": 130
        },
        {
            "id": "mp-722263",
            "created_at": "2022-09-04T14:45:28.262151Z",
            "structure_string": "Zr2 H28 C4 N16 F12\n1.0\n6.464308 0.000000 0.000000\n0.000000 6.449585 0.000000\n0.000000 2.191818 14.589229\nZr H C N F\n2 28 4 16 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.493600 0.001645 0.270319 H\n0.993600 0.998355 0.229681 H\n0.506400 0.998355 0.729681 H\n0.006400 0.001645 0.770319 H\n0.494958 0.036391 0.150685 H\n0.994958 0.963609 0.349315 H\n0.505042 0.963609 0.849315 H\n0.005042 0.036391 0.650685 H\n0.037385 0.560269 0.214578 H\n0.537385 0.439731 0.285422 H\n0.962615 0.439731 0.785422 H\n0.462615 0.560269 0.714578 H\n0.042683 0.348334 0.151545 H\n0.542683 0.651666 0.348455 H\n0.957317 0.651666 0.848455 H\n0.457317 0.348334 0.651545 H\n0.976077 0.239104 0.429747 H\n0.476077 0.760896 0.070253 H\n0.023923 0.760896 0.570253 H\n0.523923 0.239104 0.929747 H\n0.140410 0.592283 0.410928 H\n0.640410 0.407717 0.089072 H\n0.859590 0.407717 0.589072 H\n0.359590 0.592283 0.910928 H\n0.882856 0.596587 0.406828 H\n0.382856 0.403413 0.093172 H\n0.117144 0.403413 0.593172 H\n0.617144 0.596587 0.906828 H\n0.511048 0.730834 0.209858 C\n0.011048 0.269166 0.290142 C\n0.488952 0.269166 0.790142 C\n0.988952 0.730834 0.709858 C\n0.493088 0.936944 0.210761 N\n0.993088 0.063056 0.289239 N\n0.506912 0.063056 0.789239 N\n0.006912 0.936944 0.710761 N\n0.025929 0.402943 0.212473 N\n0.525929 0.597057 0.287527 N\n0.974071 0.597057 0.787527 N\n0.474071 0.402943 0.712473 N\n0.013132 0.339722 0.371614 N\n0.513132 0.660278 0.128386 N\n0.986868 0.660278 0.628386 N\n0.486868 0.339722 0.871614 N\n0.014505 0.556141 0.374496 N\n0.514505 0.443859 0.125504 N\n0.985495 0.443859 0.625504 N\n0.485495 0.556141 0.874496 N\n0.505164 0.145294 0.367126 F\n0.005164 0.854706 0.132874 F\n0.494836 0.854706 0.632874 F\n0.994836 0.145294 0.867126 F\n0.212106 0.878840 0.478393 F\n0.712106 0.121160 0.021607 F\n0.787894 0.121160 0.521607 F\n0.287894 0.878840 0.978393 F\n0.136045 0.250987 0.047014 F\n0.636045 0.749013 0.452986 F\n0.863955 0.749013 0.952986 F\n0.363955 0.250987 0.547014 F\n",
            "nsites": 62,
            "nelements": 5,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "F"
            ],
            "chemical_system": "C-F-H-N-Zr",
            "density": 1.9404884923992631,
            "density_atomic": 0.10193082440008454,
            "volume": 608.2556514665899,
            "volume_molar": 5.90806637289888,
            "formula_full": "Zr2 H28 C4 N16 F12",
            "formula_reduced": "ZrH14C2(N4F3)2",
            "formula_anonymous": "AB2C6D8E14",
            "energy": -376.84314326,
            "energy_per_atom": -6.0781152138709675,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -365.52314326,
            "band_gap": 4.6251,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0006683,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:37:12.289000Z",
            "spacegroup": 14
        },
        {
            "id": "mp-738726",
            "created_at": "2022-09-04T14:42:58.410331Z",
            "structure_string": "Zr4 H64 C20 N8 O12 F16\n1.0\n4.909443 -8.392503 0.000000\n4.909443 8.392503 0.000000\n0.000000 0.000000 15.298615\nZr H C N O F\n4 64 20 8 12 16\ndirect\n0.409534 0.400381 0.603995 Zr\n0.599619 0.590466 0.396005 Zr\n0.909534 0.900381 0.896005 Zr\n0.099619 0.090466 0.103995 Zr\n0.362012 0.321491 0.790251 H\n0.678509 0.637988 0.209749 H\n0.862012 0.821491 0.709749 H\n0.178509 0.137988 0.290251 H\n0.200721 0.183144 0.749810 H\n0.816856 0.799279 0.250190 H\n0.700721 0.683144 0.750190 H\n0.316856 0.299279 0.249810 H\n0.535768 0.515868 0.908283 H\n0.484132 0.464232 0.091717 H\n0.035768 0.015868 0.591717 H\n0.984132 0.964232 0.408283 H\n0.410572 0.508990 0.847149 H\n0.491010 0.589428 0.152851 H\n0.910572 0.008990 0.652851 H\n0.991010 0.089428 0.347149 H\n0.032389 0.308358 0.621341 H\n0.691642 0.967611 0.378659 H\n0.532389 0.808358 0.878659 H\n0.191642 0.467611 0.121341 H\n0.943730 0.323295 0.522678 H\n0.676705 0.056270 0.477322 H\n0.443730 0.823295 0.977322 H\n0.176705 0.556270 0.022678 H\n0.848014 0.310551 0.624080 H\n0.689449 0.151986 0.375920 H\n0.348014 0.810551 0.875920 H\n0.189449 0.651986 0.124080 H\n0.027555 0.731352 0.567239 H\n0.268648 0.972445 0.432761 H\n0.527555 0.231352 0.932761 H\n0.768648 0.472445 0.067239 H\n0.856456 0.574941 0.616941 H\n0.425059 0.143544 0.383059 H\n0.356456 0.074941 0.883059 H\n0.925059 0.643544 0.116941 H\n0.904138 0.555825 0.507665 H\n0.444175 0.095862 0.492335 H\n0.404138 0.055825 0.992335 H\n0.944175 0.595862 0.007665 H\n0.499761 0.792000 0.585588 H\n0.208000 0.500239 0.414412 H\n0.999761 0.292000 0.914412 H\n0.708000 0.000239 0.085588 H\n0.509669 0.849735 0.697102 H\n0.150265 0.490331 0.302898 H\n0.009669 0.349735 0.802898 H\n0.650265 0.990331 0.197102 H\n0.494531 0.969100 0.613033 H\n0.030900 0.505469 0.386967 H\n0.994531 0.469100 0.886967 H\n0.530900 0.005469 0.113033 H\n0.092666 0.763271 0.702021 H\n0.236729 0.907334 0.297979 H\n0.592666 0.263271 0.797979 H\n0.736729 0.407334 0.202021 H\n0.236404 0.948461 0.657142 H\n0.051539 0.763596 0.342858 H\n0.736404 0.448461 0.842858 H\n0.551539 0.263596 0.157142 H\n0.278799 0.872783 0.753101 H\n0.127217 0.721201 0.246899 H\n0.778799 0.372783 0.746899 H\n0.627217 0.221201 0.253101 H\n0.205489 0.606015 0.614169 C\n0.393985 0.794511 0.385831 C\n0.705489 0.106015 0.885832 C\n0.893985 0.294511 0.114168 C\n0.963511 0.358012 0.592003 C\n0.641988 0.036489 0.407997 C\n0.463511 0.858012 0.907997 C\n0.141988 0.536489 0.092003 C\n0.955052 0.603343 0.572151 C\n0.396657 0.044948 0.427849 C\n0.455052 0.103343 0.927849 C\n0.896657 0.544948 0.072151 C\n0.457128 0.847149 0.632859 C\n0.152851 0.542872 0.367141 C\n0.957128 0.347149 0.867141 C\n0.652851 0.042872 0.132859 C\n0.218231 0.839967 0.689539 C\n0.160033 0.781769 0.310461 C\n0.718231 0.339967 0.810461 C\n0.660033 0.281769 0.189539 C\n0.047297 0.529531 0.601116 N\n0.470469 0.952703 0.398884 N\n0.547297 0.029531 0.898884 N\n0.970469 0.452703 0.101116 N\n0.284854 0.760733 0.637362 N\n0.239267 0.715146 0.362638 N\n0.784854 0.260733 0.862638 N\n0.739267 0.215146 0.137362 N\n0.281813 0.530757 0.603851 O\n0.469243 0.718187 0.396149 O\n0.781813 0.030757 0.896149 O\n0.969243 0.218187 0.103851 O\n0.304999 0.275268 0.734774 O\n0.724732 0.695001 0.265226 O\n0.804999 0.775268 0.765226 O\n0.224732 0.195001 0.234774 O\n0.431271 0.439783 0.884165 O\n0.560217 0.568729 0.115835 O\n0.931271 0.939783 0.615835 O\n0.060217 0.068729 0.384165 O\n0.538483 0.545693 0.705896 F\n0.454307 0.461517 0.294104 F\n0.038483 0.045693 0.794104 F\n0.954307 0.961517 0.205896 F\n0.203713 0.202481 0.577614 F\n0.797519 0.796287 0.422386 F\n0.703713 0.702481 0.922386 F\n0.297519 0.296287 0.077614 F\n0.535319 0.290503 0.601398 F\n0.709497 0.464681 0.398602 F\n0.035319 0.790503 0.898602 F\n0.209497 0.964681 0.101398 F\n0.602918 0.603216 0.539156 F\n0.396784 0.397082 0.460844 F\n0.102918 0.103216 0.960844 F\n0.896784 0.897082 0.039156 F\n",
            "nsites": 124,
            "nelements": 6,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "O",
                "F"
            ],
            "chemical_system": "C-F-H-N-O-Zr",
            "density": 1.682873311576696,
            "density_atomic": 0.09835939454726583,
            "volume": 1260.682831271524,
            "volume_molar": 6.122588277122942,
            "formula_full": "Zr4 H64 C20 N8 O12 F16",
            "formula_reduced": "ZrH16C5N2O3F4",
            "formula_anonymous": "AB2C3D4E5F16",
            "energy": -726.23368283,
            "energy_per_atom": -5.856723248629033,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -707.70968283,
            "band_gap": 3.7171,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0080728,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:13.259000Z",
            "spacegroup": 41
        },
        {
            "id": "mp-24286",
            "created_at": "2022-09-04T14:43:54.959772Z",
            "structure_string": "Zr1 H2\n1.0\n-1.770932 1.770932 2.226350\n1.770932 -1.770932 2.226350\n1.770932 1.770932 -2.226350\nZr H\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n",
            "nsites": 3,
            "nelements": 2,
            "elements": [
                "Zr",
                "H"
            ],
            "chemical_system": "H-Zr",
            "density": 5.543621890878481,
            "density_atomic": 0.10741478225398145,
            "volume": 27.929116803556166,
            "volume_molar": 5.6064357564498835,
            "formula_full": "Zr1 H2",
            "formula_reduced": "ZrH2",
            "formula_anonymous": "AB2",
            "energy": -17.342382490000002,
            "energy_per_atom": -5.780794163333334,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -16.98438249,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002344,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:36:21.383000Z",
            "spacegroup": 139
        },
        {
            "id": "mp-24155",
            "created_at": "2022-09-04T14:43:12.132499Z",
            "structure_string": "Zr1 H2\n1.0\n0.000000 2.409225 2.409225\n2.409225 0.000000 2.409225\n2.409225 2.409225 0.000000\nZr H\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
            "nsites": 3,
            "nelements": 2,
            "elements": [
                "Zr",
                "H"
            ],
            "chemical_system": "H-Zr",
            "density": 5.5359062197996485,
            "density_atomic": 0.1072652812336756,
            "volume": 27.968043019106535,
            "volume_molar": 5.614249728093164,
            "formula_full": "Zr1 H2",
            "formula_reduced": "ZrH2",
            "formula_anonymous": "AB2",
            "energy": -17.32199417,
            "energy_per_atom": -5.773998056666667,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -16.96399417,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0006775,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:57.488000Z",
            "spacegroup": 225
        },
        {
            "id": "mp-1203669",
            "created_at": "2022-09-04T14:42:13.459276Z",
            "structure_string": "Zr1 H24 C8 N2 F6\n1.0\n7.531506 -4.236131 0.000000\n7.531506 4.236131 0.000000\n5.148874 0.000000 6.939559\nZr H C N F\n1 24 8 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.295881 0.233889 0.986290 H\n0.986290 0.295881 0.233889 H\n0.233889 0.986290 0.295881 H\n0.704119 0.766111 0.013710 H\n0.013710 0.704119 0.766111 H\n0.766111 0.013710 0.704119 H\n0.504820 0.206603 0.010297 H\n0.010297 0.504820 0.206603 H\n0.206603 0.010297 0.504820 H\n0.495180 0.793397 0.989703 H\n0.989703 0.495180 0.793397 H\n0.793397 0.989703 0.495180 H\n0.320833 0.440486 0.962985 H\n0.962985 0.320833 0.440486 H\n0.440486 0.962985 0.320833 H\n0.679167 0.559514 0.037015 H\n0.037015 0.679167 0.559514 H\n0.559514 0.037015 0.679167 H\n0.473412 0.246515 0.278067 H\n0.278067 0.473412 0.246515 H\n0.246515 0.278067 0.473412 H\n0.526588 0.753485 0.721933 H\n0.721933 0.526588 0.753485 H\n0.753485 0.721933 0.526588 H\n0.350358 0.284989 0.034681 C\n0.034681 0.350358 0.284989 C\n0.284989 0.034681 0.350358 C\n0.649642 0.715011 0.965319 C\n0.965319 0.649642 0.715011 C\n0.715011 0.965319 0.649642 C\n0.316693 0.316693 0.316693 C\n0.683307 0.683307 0.683307 C\n0.246596 0.246596 0.246596 N\n0.753404 0.753404 0.753404 N\n0.878267 0.166456 0.788529 F\n0.788529 0.878267 0.166456 F\n0.166456 0.788529 0.878267 F\n0.121733 0.833544 0.211471 F\n0.211471 0.121733 0.833544 F\n0.833544 0.211471 0.121733 F\n",
            "nsites": 41,
            "nelements": 5,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "F"
            ],
            "chemical_system": "C-F-H-N-Zr",
            "density": 1.3256544308104792,
            "density_atomic": 0.09259142759683726,
            "volume": 442.80557135939955,
            "volume_molar": 6.503993853752508,
            "formula_full": "Zr1 H24 C8 N2 F6",
            "formula_reduced": "ZrH24C8(NF3)2",
            "formula_anonymous": "AB2C6D8E24",
            "energy": -226.12132272,
            "energy_per_atom": -5.515154212682926,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -222.62732272,
            "band_gap": 6.552,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0006001,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:42.766000Z",
            "spacegroup": 148
        },
        {
            "id": "mp-738680",
            "created_at": "2022-09-04T14:41:08.608865Z",
            "structure_string": "Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n",
            "nsites": 180,
            "nelements": 6,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "Cl",
                "O"
            ],
            "chemical_system": "C-Cl-H-N-O-Zr",
            "density": 1.4113992165959828,
            "density_atomic": 0.08465759516662649,
            "volume": 2126.2120621985155,
            "volume_molar": 7.113526846760742,
            "formula_full": "Zr4 H108 C32 N8 Cl20 O8",
            "formula_reduced": "ZrH27C8N2Cl5O2",
            "formula_anonymous": "AB2C2D5E8F27",
            "energy": -948.69481783,
            "energy_per_atom": -5.270526765722223,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -928.03081783,
            "band_gap": 3.926,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0003181,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:24.577000Z",
            "spacegroup": 19
        },
        {
            "id": "mp-972087",
            "created_at": "2022-09-04T14:41:07.770423Z",
            "structure_string": "Zr1 H3\n1.0\n3.126038 0.000000 0.000000\n0.000000 3.126038 0.000000\n0.000000 0.000000 3.126038\nZr H\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
            "nsites": 4,
            "nelements": 2,
            "elements": [
                "Zr",
                "H"
            ],
            "chemical_system": "H-Zr",
            "density": 5.123156846076667,
            "density_atomic": 0.13094147609268103,
            "volume": 30.547998383405883,
            "volume_molar": 4.599108655028067,
            "formula_full": "Zr1 H3",
            "formula_reduced": "ZrH3",
            "formula_anonymous": "AB3",
            "energy": -20.27385808,
            "energy_per_atom": -5.06846452,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -19.73685808,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0021257,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:15.760000Z",
            "spacegroup": 221
        },
        {
            "id": "mp-1195791",
            "created_at": "2022-09-04T14:41:18.999717Z",
            "structure_string": "Zr8 H256 C80 I8 N40\n1.0\n14.987984 -0.000000 0.000000\n-0.000000 16.311163 0.000000\n0.000000 0.000000 17.765687\nZr H C I N\n8 256 80 8 40\ndirect\n0.884621 0.741302 0.916695 Zr\n0.384621 0.758698 0.083305 Zr\n0.115379 0.241302 0.583305 Zr\n0.615379 0.258698 0.416695 Zr\n0.115379 0.258698 0.083305 Zr\n0.615379 0.241302 0.916695 Zr\n0.884621 0.758698 0.416695 Zr\n0.384621 0.741302 0.583305 Zr\n0.946498 0.649548 0.077319 H\n0.446498 0.850452 0.922681 H\n0.053502 0.149548 0.422681 H\n0.553502 0.350452 0.577319 H\n0.053502 0.350452 0.922681 H\n0.553502 0.149548 0.077319 H\n0.946498 0.850452 0.577319 H\n0.446498 0.649548 0.422681 H\n0.975779 0.574093 0.008863 H\n0.475779 0.925907 0.991137 H\n0.024221 0.074093 0.491137 H\n0.524221 0.425907 0.508863 H\n0.024221 0.425907 0.991137 H\n0.524221 0.074093 0.008863 H\n0.975779 0.925907 0.508863 H\n0.475779 0.574093 0.491137 H\n0.900660 0.548484 0.083698 H\n0.400660 0.951516 0.916302 H\n0.099340 0.048484 0.416302 H\n0.599340 0.451516 0.583698 H\n0.099340 0.451516 0.916302 H\n0.599340 0.048484 0.083698 H\n0.900660 0.951516 0.583698 H\n0.400660 0.548484 0.416302 H\n0.752933 0.570224 0.921108 H\n0.252933 0.929776 0.078892 H\n0.247067 0.070224 0.578892 H\n0.747067 0.429776 0.421108 H\n0.247067 0.429776 0.078892 H\n0.747067 0.070224 0.921108 H\n0.752933 0.929776 0.421108 H\n0.252933 0.570224 0.578892 H\n0.790176 0.503440 0.994221 H\n0.290176 0.996560 0.005779 H\n0.209824 0.003440 0.505779 H\n0.709824 0.496560 0.494221 H\n0.209824 0.496560 0.005779 H\n0.709824 0.003440 0.994221 H\n0.790176 0.996560 0.494221 H\n0.290176 0.503440 0.505779 H\n0.862817 0.527621 0.917345 H\n0.362817 0.972379 0.082655 H\n0.137183 0.027621 0.582655 H\n0.637183 0.472379 0.417345 H\n0.137183 0.472379 0.082655 H\n0.637183 0.027621 0.917345 H\n0.862817 0.972379 0.417345 H\n0.362817 0.527621 0.582655 H\n0.891059 0.949213 0.916386 H\n0.391059 0.550787 0.083614 H\n0.108941 0.449213 0.583614 H\n0.608941 0.050787 0.416386 H\n0.108941 0.050787 0.083614 H\n0.608941 0.449213 0.916386 H\n0.891059 0.550787 0.416386 H\n0.391059 0.949213 0.583614 H\n0.825668 0.932095 0.833233 H\n0.325668 0.567905 0.166767 H\n0.174332 0.432095 0.666767 H\n0.674332 0.067905 0.333233 H\n0.174332 0.067905 0.166767 H\n0.674332 0.432095 0.833233 H\n0.825668 0.567905 0.333233 H\n0.325668 0.932095 0.666767 H\n0.927975 0.986809 0.826743 H\n0.427975 0.513191 0.173257 H\n0.072025 0.486809 0.673257 H\n0.572025 0.013191 0.326743 H\n0.072025 0.013191 0.173257 H\n0.572025 0.486809 0.826743 H\n0.927975 0.513191 0.326743 H\n0.427975 0.986809 0.673257 H\n0.982834 0.784874 0.750808 H\n0.482834 0.715126 0.249192 H\n0.017166 0.284874 0.749192 H\n0.517166 0.215126 0.250808 H\n0.017166 0.215126 0.249192 H\n0.517166 0.284874 0.750808 H\n0.982834 0.715126 0.250808 H\n0.482834 0.784874 0.749192 H\n0.980372 0.892399 0.731711 H\n0.480372 0.607601 0.268289 H\n0.019628 0.392399 0.768289 H\n0.519628 0.107601 0.231711 H\n0.019628 0.107601 0.268289 H\n0.519628 0.392399 0.731711 H\n0.980372 0.607601 0.231711 H\n0.480372 0.892399 0.768289 H\n0.878140 0.836957 0.737410 H\n0.378140 0.663043 0.262590 H\n0.121860 0.336957 0.762590 H\n0.621860 0.163043 0.237410 H\n0.121860 0.163043 0.262590 H\n0.621860 0.336957 0.737410 H\n0.878140 0.663043 0.237410 H\n0.378140 0.836957 0.762590 H\n0.792390 0.661178 0.787991 H\n0.292390 0.838822 0.212009 H\n0.207610 0.161178 0.712009 H\n0.707610 0.338822 0.287991 H\n0.207610 0.338822 0.212009 H\n0.707610 0.161178 0.787991 H\n0.792390 0.838822 0.287991 H\n0.292390 0.661178 0.712009 H\n0.723304 0.743056 0.755277 H\n0.223304 0.756944 0.244723 H\n0.276696 0.243056 0.744723 H\n0.776696 0.256944 0.255277 H\n0.276696 0.256944 0.244723 H\n0.776696 0.243056 0.755277 H\n0.723304 0.756944 0.255277 H\n0.223304 0.743056 0.744723 H\n0.677765 0.664971 0.814584 H\n0.177765 0.835029 0.185416 H\n0.322235 0.164971 0.685416 H\n0.822235 0.335029 0.314584 H\n0.322235 0.335029 0.185416 H\n0.822235 0.164971 0.814584 H\n0.677765 0.835029 0.314584 H\n0.177765 0.664971 0.685416 H\n0.698767 0.842067 0.938910 H\n0.198767 0.657933 0.061090 H\n0.301233 0.342067 0.561090 H\n0.801233 0.157933 0.438910 H\n0.301233 0.157933 0.061090 H\n0.801233 0.342067 0.938910 H\n0.698767 0.657933 0.438910 H\n0.198767 0.842067 0.561090 H\n0.624142 0.767760 0.899823 H\n0.124142 0.732240 0.100177 H\n0.375858 0.267760 0.600177 H\n0.875858 0.232240 0.399823 H\n0.375858 0.232240 0.100177 H\n0.875858 0.267760 0.899823 H\n0.624142 0.732240 0.399823 H\n0.124142 0.767760 0.600177 H\n0.670004 0.845572 0.840970 H\n0.170004 0.654428 0.159030 H\n0.329996 0.345571 0.659030 H\n0.829996 0.154428 0.340970 H\n0.329996 0.154428 0.159030 H\n0.829996 0.345571 0.840970 H\n0.670004 0.654428 0.340970 H\n0.170004 0.845572 0.659030 H\n0.073053 0.728144 0.941614 H\n0.573053 0.771856 0.058386 H\n0.926947 0.228144 0.558386 H\n0.426947 0.271856 0.441614 H\n0.926947 0.271856 0.058386 H\n0.426947 0.228144 0.941614 H\n0.073053 0.771856 0.441614 H\n0.573053 0.728144 0.558386 H\n0.115695 0.710744 0.849439 H\n0.615695 0.789256 0.150561 H\n0.884305 0.210744 0.650561 H\n0.384305 0.289256 0.349439 H\n0.884305 0.289256 0.150561 H\n0.384305 0.210744 0.849439 H\n0.115695 0.789256 0.349439 H\n0.615695 0.710744 0.650561 H\n0.103273 0.627029 0.913321 H\n0.603273 0.872971 0.086679 H\n0.896727 0.127029 0.586679 H\n0.396727 0.372971 0.413321 H\n0.896727 0.372971 0.086679 H\n0.396727 0.127029 0.913321 H\n0.103273 0.872971 0.413321 H\n0.603273 0.627029 0.586679 H\n0.917679 0.597539 0.782585 H\n0.417679 0.902461 0.217415 H\n0.082321 0.097539 0.717415 H\n0.582321 0.402461 0.282585 H\n0.082321 0.402461 0.217415 H\n0.582321 0.097539 0.782585 H\n0.917679 0.902461 0.282585 H\n0.417679 0.597539 0.717415 H\n0.015376 0.553933 0.823571 H\n0.515376 0.946067 0.176429 H\n0.984624 0.053933 0.676429 H\n0.484624 0.446067 0.323571 H\n0.984624 0.446067 0.176429 H\n0.484624 0.053933 0.823571 H\n0.015376 0.946067 0.323571 H\n0.515376 0.553933 0.676429 H\n0.025785 0.635059 0.757647 H\n0.525785 0.864941 0.242353 H\n0.974215 0.135059 0.742353 H\n0.474215 0.364941 0.257647 H\n0.974215 0.364941 0.242353 H\n0.474215 0.135059 0.757647 H\n0.025785 0.864941 0.257647 H\n0.525785 0.635059 0.742353 H\n0.777614 0.780231 0.047009 H\n0.277614 0.719769 0.952991 H\n0.222386 0.280231 0.452991 H\n0.722386 0.219769 0.547009 H\n0.222386 0.219769 0.952991 H\n0.722386 0.280231 0.047009 H\n0.777614 0.719769 0.547009 H\n0.277614 0.780231 0.452991 H\n0.812802 0.881824 0.071081 H\n0.312802 0.618176 0.928919 H\n0.187198 0.381824 0.428919 H\n0.687198 0.118176 0.571081 H\n0.187198 0.118176 0.928919 H\n0.687198 0.381824 0.071081 H\n0.812802 0.618176 0.571081 H\n0.312802 0.881824 0.428919 H\n0.856101 0.795771 0.120484 H\n0.356101 0.704229 0.879516 H\n0.143899 0.295771 0.379516 H\n0.643899 0.204229 0.620484 H\n0.143899 0.204229 0.879516 H\n0.643899 0.295771 0.120484 H\n0.856101 0.704229 0.620484 H\n0.356101 0.795771 0.379516 H\n0.040907 0.859484 0.998861 H\n0.540907 0.640516 0.001139 H\n0.959093 0.359484 0.501139 H\n0.459093 0.140516 0.498861 H\n0.959093 0.140516 0.001139 H\n0.459093 0.359484 0.998861 H\n0.040907 0.640516 0.498861 H\n0.540907 0.859484 0.501139 H\n0.005643 0.841166 0.093872 H\n0.505643 0.658834 0.906128 H\n0.994357 0.341166 0.406128 H\n0.494357 0.158834 0.593872 H\n0.994357 0.158834 0.906128 H\n0.494357 0.341166 0.093872 H\n0.005643 0.658834 0.593872 H\n0.505643 0.841166 0.406128 H\n0.962172 0.925988 0.043559 H\n0.462172 0.574012 0.956441 H\n0.037828 0.425988 0.456441 H\n0.537828 0.074012 0.543559 H\n0.037828 0.074012 0.956441 H\n0.537828 0.425988 0.043559 H\n0.962172 0.574012 0.543559 H\n0.462172 0.925988 0.456441 H\n0.795104 0.638257 0.034803 H\n0.295104 0.861743 0.965197 H\n0.204896 0.138257 0.465197 H\n0.704896 0.361743 0.534803 H\n0.204896 0.361743 0.965197 H\n0.704896 0.138257 0.034803 H\n0.795104 0.861743 0.534803 H\n0.295104 0.638257 0.465197 H\n0.007244 0.868292 0.858819 H\n0.507244 0.631708 0.141181 H\n0.992756 0.368292 0.641181 H\n0.492756 0.131708 0.358819 H\n0.992756 0.131708 0.141181 H\n0.492756 0.368292 0.858819 H\n0.007244 0.631708 0.358819 H\n0.507244 0.868292 0.641181 H\n0.921551 0.597230 0.044612 C\n0.421551 0.902770 0.955388 C\n0.078449 0.097230 0.455388 C\n0.578449 0.402770 0.544612 C\n0.078449 0.402770 0.955388 C\n0.578449 0.097230 0.044612 C\n0.921551 0.902770 0.544612 C\n0.421551 0.597230 0.455388 C\n0.810970 0.551923 0.954938 C\n0.310970 0.948077 0.045062 C\n0.189030 0.051923 0.545062 C\n0.689030 0.448077 0.454938 C\n0.189030 0.448077 0.045062 C\n0.689030 0.051923 0.954938 C\n0.810970 0.948077 0.454938 C\n0.310970 0.551923 0.545062 C\n0.893790 0.936133 0.855792 C\n0.393790 0.563867 0.144208 C\n0.106210 0.436133 0.644208 C\n0.606210 0.063867 0.355792 C\n0.106210 0.063867 0.144208 C\n0.606210 0.436133 0.855792 C\n0.893790 0.563867 0.355792 C\n0.393790 0.936133 0.644208 C\n0.945856 0.841934 0.760790 C\n0.445856 0.658066 0.239210 C\n0.054144 0.341934 0.739210 C\n0.554144 0.158066 0.260790 C\n0.054144 0.158066 0.239210 C\n0.554144 0.341934 0.760790 C\n0.945856 0.658066 0.260790 C\n0.445856 0.841934 0.739210 C\n0.737770 0.702877 0.803939 C\n0.237770 0.797123 0.196061 C\n0.262230 0.202877 0.696061 C\n0.762230 0.297123 0.303939 C\n0.262230 0.297123 0.196061 C\n0.762230 0.202877 0.803939 C\n0.737770 0.797123 0.303939 C\n0.237770 0.702877 0.696061 C\n0.684899 0.804460 0.888865 C\n0.184899 0.695540 0.111135 C\n0.315101 0.304460 0.611135 C\n0.815101 0.195540 0.388865 C\n0.315101 0.195540 0.111135 C\n0.815101 0.304460 0.888865 C\n0.684899 0.695540 0.388865 C\n0.184899 0.804460 0.611135 C\n0.072314 0.684928 0.893857 C\n0.572314 0.815072 0.106143 C\n0.927686 0.184928 0.606143 C\n0.427686 0.315072 0.393857 C\n0.927686 0.315072 0.106143 C\n0.427686 0.184928 0.893857 C\n0.072314 0.815072 0.393857 C\n0.572314 0.684928 0.606143 C\n0.984465 0.612034 0.804784 C\n0.484465 0.887966 0.195216 C\n0.015535 0.112034 0.695216 C\n0.515535 0.387966 0.304784 C\n0.015535 0.387966 0.195216 C\n0.515535 0.112034 0.804784 C\n0.984465 0.887966 0.304784 C\n0.484465 0.612034 0.695216 C\n0.835423 0.817729 0.064127 C\n0.335423 0.682271 0.935873 C\n0.164577 0.317729 0.435873 C\n0.664577 0.182271 0.564127 C\n0.164577 0.182271 0.935873 C\n0.664577 0.317729 0.064127 C\n0.835423 0.682271 0.564127 C\n0.335423 0.817729 0.435873 C\n0.983368 0.861406 0.037395 C\n0.483368 0.638594 0.962605 C\n0.016632 0.361406 0.462605 C\n0.516632 0.138594 0.537395 C\n0.016632 0.138594 0.962605 C\n0.516632 0.361406 0.037395 C\n0.983368 0.638594 0.537395 C\n0.483368 0.861406 0.462605 C\n0.183943 0.924009 0.844301 I\n0.683943 0.575991 0.155699 I\n0.816057 0.424009 0.655699 I\n0.316057 0.075991 0.344301 I\n0.816057 0.075991 0.155699 I\n0.316057 0.424009 0.844301 I\n0.183943 0.575991 0.344301 I\n0.683943 0.924009 0.655699 I\n0.845613 0.623475 0.997106 N\n0.345613 0.876525 0.002894 N\n0.154387 0.123475 0.502894 N\n0.654387 0.376525 0.497106 N\n0.154387 0.376525 0.002894 N\n0.654387 0.123475 0.997106 N\n0.845613 0.876525 0.497106 N\n0.345613 0.623475 0.502894 N\n0.941440 0.857913 0.842773 N\n0.441440 0.642087 0.157227 N\n0.058560 0.357913 0.657227 N\n0.558560 0.142087 0.342773 N\n0.058560 0.142087 0.157227 N\n0.558560 0.357913 0.842773 N\n0.941440 0.642087 0.342773 N\n0.441440 0.857913 0.657227 N\n0.759644 0.751309 0.870273 N\n0.259644 0.748691 0.129727 N\n0.240356 0.251309 0.629727 N\n0.740356 0.248691 0.370273 N\n0.240356 0.248691 0.129727 N\n0.740356 0.251309 0.870273 N\n0.759644 0.748691 0.370273 N\n0.259644 0.751309 0.629727 N\n0.982165 0.670488 0.866351 N\n0.482165 0.829512 0.133649 N\n0.017835 0.170488 0.633649 N\n0.517835 0.329512 0.366351 N\n0.017835 0.329512 0.133649 N\n0.517835 0.170488 0.866351 N\n0.982165 0.829512 0.366351 N\n0.482165 0.670488 0.633649 N\n0.909455 0.811383 0.011135 N\n0.409455 0.688617 0.988865 N\n0.090545 0.311383 0.488865 N\n0.590545 0.188617 0.511135 N\n0.090545 0.188617 0.988865 N\n0.590545 0.311383 0.011135 N\n0.909455 0.688617 0.511135 N\n0.409455 0.811383 0.488865 N\n",
            "nsites": 392,
            "nelements": 5,
            "elements": [
                "Zr",
                "H",
                "C",
                "I",
                "N"
            ],
            "chemical_system": "C-H-I-N-Zr",
            "density": 1.3474031770288606,
            "density_atomic": 0.09025596462473696,
            "volume": 4343.203262297884,
            "volume_molar": 6.672291172155372,
            "formula_full": "Zr8 H256 C80 I8 N40",
            "formula_reduced": "ZrH32C10IN5",
            "formula_anonymous": "ABC5D10E32",
            "energy": -2120.6957053200003,
            "energy_per_atom": -5.409938023775511,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -2103.22370532,
            "band_gap": 3.1279,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:35:13.934000Z",
            "spacegroup": 61
        },
        {
            "id": "mp-600208",
            "created_at": "2022-09-04T14:47:35.065901Z",
            "structure_string": "Zr2 H72 C32 N8 O32\n1.0\n10.179875 0.000000 0.000000\n0.000000 12.006897 0.000000\n0.000000 4.501411 11.654006\nZr H C N O\n2 72 32 8 32\ndirect\n0.200017 0.940748 0.266865 Zr\n0.700017 0.059252 0.733135 Zr\n0.074428 0.581313 0.437002 H\n0.275202 0.643265 0.079804 H\n0.248013 0.583449 0.424892 H\n0.595864 0.436154 0.068082 H\n0.514611 0.656113 0.136949 H\n0.835776 0.622313 0.626646 H\n0.651096 0.272528 0.996483 H\n0.748013 0.416551 0.575108 H\n0.425811 0.547316 0.208386 H\n0.741116 0.711397 0.068648 H\n0.993051 0.569227 0.107049 H\n0.405099 0.487784 0.389630 H\n0.151096 0.727472 0.003517 H\n0.757748 0.375122 0.105995 H\n0.576072 0.898196 0.020392 H\n0.158392 0.276124 0.482308 H\n0.734473 0.717747 0.192395 H\n0.289254 0.504477 0.696330 H\n0.960363 0.973838 0.502997 H\n0.078342 0.635095 0.194375 H\n0.460363 0.026162 0.497003 H\n0.088775 0.612790 0.610203 H\n0.095864 0.563846 0.931918 H\n0.814023 0.891875 0.554418 H\n0.510579 0.788672 0.935885 H\n0.014611 0.343887 0.863051 H\n0.588775 0.387210 0.389797 H\n0.234473 0.282253 0.807605 H\n0.076072 0.101804 0.979608 H\n0.626993 0.508637 0.805343 H\n0.658392 0.723876 0.517692 H\n0.574428 0.418687 0.562998 H\n0.366480 0.835381 0.853184 H\n0.236168 0.485829 0.009342 H\n0.178420 0.719558 0.515330 H\n0.140157 0.285096 0.353248 H\n0.930292 0.019357 0.983609 H\n0.799311 0.341632 0.314600 H\n0.812211 0.937055 0.141263 H\n0.578342 0.364905 0.805625 H\n0.257748 0.624878 0.894005 H\n0.052900 0.005178 0.759868 H\n0.358723 0.217799 0.283936 H\n0.126993 0.491363 0.194657 H\n0.430292 0.980643 0.016391 H\n0.858723 0.782201 0.716064 H\n0.866480 0.164619 0.146816 H\n0.168961 0.462269 0.537028 H\n0.012673 0.814277 0.763707 H\n0.381381 0.611752 0.583451 H\n0.335776 0.377687 0.373354 H\n0.775202 0.356735 0.920196 H\n0.905099 0.512216 0.610370 H\n0.881381 0.388248 0.416549 H\n0.241116 0.288603 0.931352 H\n0.010579 0.211328 0.064115 H\n0.836739 0.977485 0.263112 H\n0.299311 0.658368 0.685400 H\n0.586681 0.962734 0.387325 H\n0.336739 0.022515 0.736888 H\n0.668961 0.537731 0.462972 H\n0.736168 0.514171 0.990658 H\n0.314023 0.108125 0.445582 H\n0.552900 0.994822 0.240132 H\n0.640157 0.714904 0.646752 H\n0.925811 0.452684 0.791614 H\n0.312211 0.062945 0.858737 H\n0.678420 0.280442 0.484670 H\n0.789254 0.495523 0.303670 H\n0.086681 0.037266 0.612675 H\n0.493051 0.430773 0.892951 H\n0.512673 0.185723 0.236293 H\n0.845336 0.822415 0.867331 C\n0.588738 0.420699 0.857673 C\n0.783005 0.077685 0.481623 C\n0.021507 0.020741 0.030349 C\n0.510236 0.958396 0.326937 C\n0.088738 0.579301 0.142327 C\n0.972445 0.170664 0.653082 C\n0.368843 0.027753 0.449493 C\n0.472445 0.829336 0.346918 C\n0.521507 0.979259 0.969651 C\n0.868843 0.972247 0.550507 C\n0.010236 0.041604 0.673063 C\n0.909182 0.842277 0.751142 C\n0.294039 0.597621 0.638018 C\n0.430920 0.183762 0.721409 C\n0.930920 0.816238 0.278591 C\n0.166134 0.557818 0.485659 C\n0.885896 0.941569 0.203872 C\n0.040349 0.169412 0.242589 C\n0.794039 0.402379 0.361982 C\n0.409182 0.157723 0.248858 C\n0.385896 0.058431 0.796128 C\n0.471936 0.853950 0.855924 C\n0.971936 0.146050 0.144076 C\n0.283005 0.922315 0.518377 C\n0.693063 0.425935 0.035203 C\n0.540349 0.830588 0.757411 C\n0.193063 0.574065 0.964797 C\n0.608443 0.084137 0.964455 C\n0.345336 0.177585 0.132669 C\n0.666134 0.442182 0.514341 C\n0.108443 0.915863 0.035545 C\n0.894717 0.966909 0.669255 N\n0.180920 0.638299 0.046194 N\n0.680920 0.361701 0.953806 N\n0.495555 0.976688 0.853713 N\n0.675749 0.372790 0.437168 N\n0.995555 0.023312 0.146287 N\n0.175749 0.627210 0.562832 N\n0.394717 0.033091 0.330745 N\n0.179812 0.294676 0.867896 O\n0.529941 0.731362 0.747845 O\n0.916228 0.568584 0.649598 O\n0.044102 0.256241 0.597995 O\n0.361306 0.272875 0.707753 O\n0.109477 0.879936 0.952649 O\n0.609477 0.120064 0.047351 O\n0.042742 0.812765 0.330719 O\n0.929438 0.383712 0.864403 O\n0.773755 0.107704 0.376046 O\n0.680755 0.129634 0.873930 O\n0.779829 0.912836 0.875017 O\n0.861306 0.727125 0.292247 O\n0.206082 0.294610 0.408662 O\n0.679812 0.705324 0.132104 O\n0.111757 0.082387 0.310538 O\n0.352460 0.276659 0.054011 O\n0.217940 0.871034 0.457842 O\n0.029941 0.268638 0.252155 O\n0.863053 0.181847 0.702459 O\n0.273755 0.892296 0.623954 O\n0.416228 0.431416 0.350402 O\n0.544102 0.743759 0.402005 O\n0.363053 0.818153 0.297541 O\n0.852460 0.723341 0.945989 O\n0.279829 0.087164 0.124983 O\n0.542742 0.187235 0.669281 O\n0.429438 0.616288 0.135597 O\n0.706082 0.705390 0.591338 O\n0.611757 0.917613 0.689462 O\n0.717940 0.128966 0.542158 O\n0.180755 0.870366 0.126070 O\n",
            "nsites": 146,
            "nelements": 5,
            "elements": [
                "Zr",
                "H",
                "C",
                "N",
                "O"
            ],
            "chemical_system": "C-H-N-O-Zr",
            "density": 1.472788187665075,
            "density_atomic": 0.10249540316211875,
            "volume": 1424.4541266798988,
            "volume_molar": 5.875522778787138,
            "formula_full": "Zr2 H72 C32 N8 O32",
            "formula_reduced": "ZrH36C16(NO4)4",
            "formula_anonymous": "AB4C16D16E36",
            "energy": -900.57258791,
            "energy_per_atom": -6.168305396643836,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -878.58858791,
            "band_gap": 3.7627,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 6.62e-05,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:38:11.767000Z",
            "spacegroup": 4
        }
    ]
}