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{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
"structure_string": "Zr48 N8 Cl120\n1.0\n-10.805973 10.805973 10.805973\n10.805973 -10.805973 10.805973\n10.805973 10.805973 -10.805973\nZr N Cl\n48 8 120\ndirect\n0.595299 0.980972 0.954635 Zr\n0.595299 0.114327 0.640664 Zr\n0.519028 0.904701 0.545365 Zr\n0.095299 0.454635 0.480972 Zr\n0.095299 0.140664 0.614327 Zr\n0.019028 0.045365 0.404701 Zr\n0.640664 0.545365 0.526337 Zr\n0.954635 0.859336 0.973663 Zr\n0.973663 0.954635 0.859336 Zr\n0.859336 0.385673 0.904701 Zr\n0.954635 0.595299 0.980972 Zr\n0.973663 0.519028 0.114327 Zr\n0.140664 0.026337 0.045365 Zr\n0.454635 0.473663 0.359336 Zr\n0.473663 0.359336 0.454635 Zr\n0.359336 0.404701 0.885673 Zr\n0.454635 0.480972 0.095299 Zr\n0.473663 0.614327 0.019028 Zr\n0.114327 0.973663 0.519028 Zr\n0.980972 0.526337 0.385673 Zr\n0.114327 0.640664 0.595299 Zr\n0.614327 0.019028 0.473663 Zr\n0.480972 0.885673 0.026337 Zr\n0.614327 0.095299 0.140664 Zr\n0.385673 0.904701 0.859336 Zr\n0.519028 0.114327 0.973663 Zr\n0.385673 0.980972 0.526337 Zr\n0.885673 0.359336 0.404701 Zr\n0.019028 0.473663 0.614327 Zr\n0.885673 0.026337 0.480972 Zr\n0.526337 0.385673 0.980972 Zr\n0.545365 0.519028 0.904701 Zr\n0.640664 0.595299 0.114327 Zr\n0.526337 0.640664 0.545365 Zr\n0.545365 0.526337 0.640664 Zr\n0.859336 0.973663 0.954635 Zr\n0.026337 0.480972 0.885673 Zr\n0.045365 0.404701 0.019028 Zr\n0.140664 0.614327 0.095299 Zr\n0.026337 0.045365 0.140664 Zr\n0.045365 0.140664 0.026337 Zr\n0.359336 0.454635 0.473663 Zr\n0.980972 0.954635 0.595299 Zr\n0.904701 0.859336 0.385673 Zr\n0.904701 0.545365 0.519028 Zr\n0.480972 0.095299 0.454635 Zr\n0.404701 0.885673 0.359336 Zr\n0.404701 0.019028 0.045365 Zr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.052106 0.447894 0.750000 Cl\n0.731111 0.088776 0.103595 Cl\n0.411224 0.768889 0.396405 Cl\n0.731111 0.142334 0.627516 Cl\n0.552106 0.250000 0.947894 Cl\n0.231111 0.603595 0.588776 Cl\n0.911224 0.896405 0.268889 Cl\n0.231111 0.127516 0.642334 Cl\n0.302106 0.750000 0.197894 Cl\n0.627516 0.396405 0.485181 Cl\n0.014819 0.103595 0.872484 Cl\n0.394864 0.021236 0.816159 Cl\n0.103595 0.872484 0.014819 Cl\n0.802106 0.697894 0.250000 Cl\n0.872484 0.357666 0.768889 Cl\n0.103595 0.731111 0.088776 Cl\n0.014819 0.411224 0.142334 Cl\n0.127516 0.985181 0.896405 Cl\n0.514819 0.372484 0.603595 Cl\n0.478764 0.105136 0.683841 Cl\n0.394864 0.873628 0.578705 Cl\n0.052106 0.104213 0.302106 Cl\n0.478764 0.873628 0.794923 Cl\n0.894864 0.316159 0.521236 Cl\n0.626372 0.105136 0.921295 Cl\n0.603595 0.514819 0.372484 Cl\n0.104213 0.302106 0.052106 Cl\n0.372484 0.268889 0.857666 Cl\n0.514819 0.642334 0.911224 Cl\n0.603595 0.588776 0.231111 Cl\n0.142334 0.014819 0.411224 Cl\n0.142334 0.627516 0.731111 Cl\n0.978764 0.183841 0.605136 Cl\n0.626372 0.021236 0.705077 Cl\n0.894864 0.078705 0.373628 Cl\n0.552106 0.802106 0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 Cl\n0.250000 0.802106 0.697894 Cl\n0.250000 0.947894 0.552106 Cl\n0.802106 0.604213 0.552106 Cl\n0.183841 0.078705 0.205077 Cl\n0.873628 0.794923 0.478764 Cl\n0.205077 0.183841 0.078705 Cl\n0.357666 0.768889 0.872484 Cl\n0.357666 0.088776 0.485181 Cl\n0.316159 0.521236 0.894864 Cl\n0.294923 0.373628 0.978764 Cl\n0.421295 0.605136 0.126372 Cl\n0.395787 0.447894 0.197894 Cl\n0.911224 0.514819 0.642334 Cl\n0.873628 0.578705 0.394864 Cl\n0.421295 0.316159 0.294923 Cl\n0.021236 0.705077 0.626372 Cl\n0.447894 0.197894 0.395787 Cl\n0.105136 0.921295 0.626372 Cl\n0.373628 0.978764 0.294923 Cl\n0.021236 0.816159 0.394864 Cl\n0.857666 0.372484 0.268889 Cl\n0.857666 0.985181 0.588776 Cl\n0.396405 0.411224 0.768889 Cl\n0.485181 0.357666 0.088776 Cl\n0.627516 0.731111 0.142334 Cl\n0.895787 0.697894 0.947894 Cl\n0.396405 0.485181 0.627516 Cl\n0.373628 0.894864 0.078705 Cl\n0.105136 0.683841 0.478764 Cl\n0.521236 0.126372 0.205077 Cl\n0.947894 0.895787 0.697894 Cl\n0.605136 0.126372 0.421295 Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 2.877169909895806,
"density_atomic": 0.03487073024794131,
"volume": 5047.212913196467,
"volume_molar": 17.269901482362947,
"formula_full": "Zr48 N8 Cl120",
"formula_reduced": "Zr6NCl15",
"formula_anonymous": "AB6C15",
"energy": -1095.12183404,
"energy_per_atom": -6.2222831479545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.55383404,
"band_gap": 1.2817999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 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"elements": [
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"updated_at": "2021-11-28T01:35:00.747000Z",
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},
{
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