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{
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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-1247716",
"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
"formula_anonymous": "A2B2C14D14E41",
"energy": -1121.23216077,
"energy_per_atom": -7.679672334041096,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1018.1941607700002,
"band_gap": 0.1180999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-729028",
"created_at": "2022-09-04T14:47:57.014159Z",
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"nsites": 164,
"nelements": 3,
"elements": [
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],
"chemical_system": "La-N-O",
"density": 2.303494332241249,
"density_atomic": 0.06478719190634871,
"volume": 2531.3645363278833,
"volume_molar": 9.29526436136503,
"formula_full": "La8 N48 O108",
"formula_reduced": "La2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1089.64622689,
"energy_per_atom": -6.644184310304878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1015.45022689,
"band_gap": 0.0090999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.614000Z",
"spacegroup": 213
}
]
}