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{
"id": "mp-680226",
"created_at": "2022-09-04T14:39:40.026235Z",
"structure_string": "Ba24 Ga48 O96\n1.0\n9.437412 -16.346076 0.000000\n9.437412 16.346076 0.000000\n0.000000 0.000000 8.798552\nBa Ga O\n24 48 96\ndirect\n0.000000 0.000000 0.198515 Ba\n0.333333 0.666667 0.646346 Ba\n0.000000 0.000000 0.698515 Ba\n0.999706 0.485218 0.677651 Ba\n0.837927 0.169637 0.668819 Ba\n0.191651 0.857957 0.666984 Ba\n0.808349 0.142043 0.166984 Ba\n0.331710 0.162073 0.668819 Ba\n0.162073 0.830363 0.168819 Ba\n0.830363 0.668290 0.668819 Ba\n0.333333 0.666667 0.146917 Ba\n0.857957 0.666306 0.166984 Ba\n0.169637 0.331710 0.168819 Ba\n0.333694 0.191651 0.166984 Ba\n0.485512 0.000294 0.677651 Ba\n0.142043 0.333694 0.666984 Ba\n0.668290 0.837927 0.168819 Ba\n0.666667 0.333333 0.646917 Ba\n0.514782 0.514488 0.677651 Ba\n0.666306 0.808349 0.666984 Ba\n0.000294 0.514782 0.177651 Ba\n0.666667 0.333333 0.146346 Ba\n0.485218 0.485512 0.177651 Ba\n0.514488 0.999706 0.177651 Ba\n0.845517 0.834678 0.976204 Ga\n0.827644 0.327947 0.367365 Ga\n0.173361 0.011700 0.370551 Ga\n0.672053 0.499697 0.367365 Ga\n0.000191 0.671749 0.457316 Ga\n0.338304 0.834795 0.970222 Ga\n0.321880 0.493619 0.473387 Ga\n0.000019 0.662227 0.867674 Ga\n0.165322 0.010839 0.976204 Ga\n0.834473 0.489263 0.866821 Ga\n0.328251 0.328441 0.457316 Ga\n0.826639 0.988300 0.870551 Ga\n0.171739 0.678120 0.473387 Ga\n0.345210 0.834473 0.366821 Ga\n0.161662 0.173361 0.870551 Ga\n0.499697 0.827644 0.867365 Ga\n0.662208 0.999981 0.867674 Ga\n0.493619 0.171739 0.973387 Ga\n0.828261 0.321880 0.973387 Ga\n0.165205 0.503509 0.970222 Ga\n0.165527 0.510737 0.366821 Ga\n0.661696 0.165205 0.470222 Ga\n0.654790 0.165527 0.866821 Ga\n0.506381 0.828261 0.473387 Ga\n0.503509 0.338304 0.470222 Ga\n0.999981 0.337773 0.367674 Ga\n0.328441 0.000191 0.957316 Ga\n0.011700 0.838338 0.870551 Ga\n0.154483 0.165322 0.476204 Ga\n0.010839 0.845517 0.476204 Ga\n0.500303 0.172356 0.367365 Ga\n0.496491 0.661696 0.970222 Ga\n0.327947 0.500303 0.867365 Ga\n0.989161 0.154483 0.976204 Ga\n0.678120 0.506381 0.973387 Ga\n0.838338 0.826639 0.370551 Ga\n0.671749 0.671559 0.957316 Ga\n0.999809 0.328251 0.957316 Ga\n0.834795 0.496491 0.470222 Ga\n0.510737 0.345210 0.866821 Ga\n0.988300 0.161662 0.370551 Ga\n0.489263 0.654790 0.366821 Ga\n0.337792 0.000019 0.367674 Ga\n0.172356 0.672053 0.867365 Ga\n0.834678 0.989161 0.476204 Ga\n0.671559 0.999809 0.457316 Ga\n0.337773 0.337792 0.867674 Ga\n0.662227 0.662208 0.367674 Ga\n0.209498 0.108044 0.866849 O\n0.894672 0.286782 0.880261 O\n0.218332 0.604695 0.872993 O\n0.444218 0.880068 0.475143 O\n0.333743 0.990050 0.161556 O\n0.392110 0.105328 0.880261 O\n0.105328 0.713218 0.380261 O\n0.386363 0.781668 0.872993 O\n0.395305 0.613637 0.872993 O\n0.448890 0.060603 0.420516 O\n0.708365 0.109634 0.930449 O\n0.553330 0.275182 0.884567 O\n0.101454 0.209498 0.366849 O\n0.523914 0.806028 0.672353 O\n0.570918 0.641286 0.864494 O\n0.717886 0.523914 0.172353 O\n0.721852 0.446670 0.884567 O\n0.468118 0.616983 0.165936 O\n0.060603 0.611713 0.920516 O\n0.383017 0.851134 0.165936 O\n0.891956 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O\n0.666257 0.009950 0.661556 O\n0.435850 0.555782 0.475143 O\n0.939397 0.388287 0.420516 O\n0.947083 0.060199 0.464977 O\n0.865798 0.813283 0.173552 O\n0.782767 0.045816 0.409580 O\n0.225842 0.764288 0.990768 O\n0.278148 0.553330 0.384567 O\n0.713218 0.607890 0.880261 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-O",
"density": 5.002819437086188,
"density_atomic": 0.06188731657069575,
"volume": 2714.6111563601003,
"volume_molar": 9.730815769206483,
"formula_full": "Ba24 Ga48 O96",
"formula_reduced": "Ba(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -1105.20936606,
"energy_per_atom": -6.578627178928572,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1039.25736606,
"band_gap": 3.2031,
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"is_magnetic": false,
"total_magnetization": 0.0034075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 173
},
{
"id": "mp-758598",
"created_at": "2022-09-04T14:48:28.064159Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.012909 -8.682613 0.000000\n5.012909 8.682613 0.000000\n0.000000 0.000000 24.091618\nLi Fe P O\n24 24 24 96\ndirect\n0.021825 0.970851 0.694902 Li\n0.030508 0.581602 0.034649 Li\n0.061387 0.464389 0.193994 Li\n0.039960 0.476848 0.848795 Li\n0.403002 0.938613 0.860661 Li\n0.436888 0.960040 0.515462 Li\n0.029149 0.050973 0.028236 Li\n0.050973 0.021825 0.861569 Li\n0.551094 0.969492 0.701316 Li\n0.418398 0.448906 0.367982 Li\n0.523152 0.563112 0.182129 Li\n0.535611 0.596998 0.527327 Li\n0.464389 0.403002 0.027327 Li\n0.476848 0.436888 0.682129 Li\n0.581602 0.551094 0.867982 Li\n0.448906 0.030508 0.201316 Li\n0.949027 0.978175 0.361569 Li\n0.970851 0.949027 0.528236 Li\n0.563112 0.039960 0.015462 Li\n0.596998 0.061387 0.360661 Li\n0.960040 0.523152 0.348795 Li\n0.938613 0.535611 0.693994 Li\n0.969492 0.418398 0.534649 Li\n0.978175 0.029149 0.194902 Li\n0.105938 0.823286 0.272581 Fe\n0.081902 0.759350 0.919815 Fe\n0.124360 0.756439 0.595294 Fe\n0.310327 0.663867 0.754745 Fe\n0.336133 0.646460 0.088078 Fe\n0.353540 0.689673 0.421412 Fe\n0.176714 0.282652 0.605914 Fe\n0.243561 0.367921 0.928627 Fe\n0.240650 0.322551 0.253148 Fe\n0.632079 0.875640 0.261960 Fe\n0.677449 0.918098 0.586482 Fe\n0.282652 0.105938 0.439247 Fe\n0.717348 0.894062 0.939247 Fe\n0.322551 0.081902 0.086482 Fe\n0.367921 0.124360 0.761960 Fe\n0.759350 0.677449 0.753148 Fe\n0.756439 0.632079 0.428627 Fe\n0.823286 0.717348 0.105914 Fe\n0.646460 0.310327 0.921412 Fe\n0.663867 0.353540 0.588078 Fe\n0.689673 0.336133 0.254745 Fe\n0.875640 0.243561 0.095294 Fe\n0.918098 0.240650 0.419815 Fe\n0.894062 0.176714 0.772581 Fe\n0.091821 0.785329 0.789430 P\n0.081577 0.753182 0.467858 P\n0.132080 0.771208 0.140603 P\n0.283312 0.644665 0.294249 P\n0.361353 0.716688 0.960916 P\n0.355335 0.638647 0.627582 P\n0.228792 0.360872 0.473937 P\n0.214671 0.306492 0.122764 P\n0.246818 0.328395 0.801191 P\n0.639128 0.867920 0.807270 P\n0.671605 0.918423 0.134525 P\n0.693508 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O\n0.879631 0.311756 0.246152 O\n0.864162 0.344151 0.804616 O\n0.760065 0.065737 0.308597 O\n0.985489 0.338078 0.022283 O\n0.965806 0.241497 0.691761 O\n0.856145 0.014581 0.430175 O\n0.981931 0.317142 0.341302 O\n0.911799 0.087689 0.972501 O\n0.956801 0.226819 0.587690 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.997876554098016,
"density_atomic": 0.08010747680532761,
"volume": 2097.1825190333175,
"volume_molar": 7.5175763863273914,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1257.31008046,
"energy_per_atom": -7.483988574166667,
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"energy_uncorrected": -1137.21408046,
"band_gap": 3.3005,
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"is_magnetic": true,
"total_magnetization": 96.001668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.146000Z",
"spacegroup": 169
},
{
"id": "mp-1199453",
"created_at": "2022-09-04T14:41:57.835796Z",
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"updated_at": "2021-11-28T01:35:34.259000Z",
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},
{
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"updated_at": "2021-11-28T01:36:52.735000Z",
"spacegroup": 169
},
{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.913735 -8.510838 0.000000\n4.913735 8.510838 0.000000\n0.000000 0.000000 23.341806\nLi Mn P O\n24 24 24 96\ndirect\n0.101385 0.813401 0.272282 Li\n0.095292 0.764729 0.921479 Li\n0.125811 0.760609 0.595410 Li\n0.313612 0.664295 0.755386 Li\n0.335705 0.649317 0.088719 Li\n0.350683 0.686388 0.422052 Li\n0.186599 0.287984 0.605616 Li\n0.239391 0.365202 0.928744 Li\n0.235271 0.330563 0.254812 Li\n0.634798 0.874189 0.262077 Li\n0.669437 0.904708 0.588145 Li\n0.287984 0.101385 0.438949 Li\n0.712016 0.898615 0.938949 Li\n0.330563 0.095292 0.088145 Li\n0.365202 0.125811 0.762077 Li\n0.764729 0.669437 0.754812 Li\n0.760609 0.634798 0.428744 Li\n0.813401 0.712016 0.105616 Li\n0.649317 0.313612 0.922052 Li\n0.664295 0.350683 0.588719 Li\n0.686388 0.335705 0.255386 Li\n0.874189 0.239391 0.095410 Li\n0.904708 0.235271 0.421479 Li\n0.898615 0.186599 0.772282 Li\n0.994391 0.016832 0.707466 Mn\n0.021963 0.559014 0.042728 Mn\n0.044035 0.466892 0.195796 Mn\n0.062035 0.501754 0.851115 Mn\n0.422856 0.955965 0.862463 Mn\n0.439719 0.937965 0.517782 Mn\n0.983168 0.977559 0.040799 Mn\n0.977559 0.994391 0.874132 Mn\n0.537052 0.978037 0.709395 Mn\n0.440986 0.462948 0.376061 Mn\n0.498246 0.560281 0.184448 Mn\n0.533108 0.577144 0.529130 Mn\n0.466892 0.422856 0.029130 Mn\n0.501754 0.439719 0.684448 Mn\n0.559014 0.537052 0.876061 Mn\n0.462948 0.021963 0.209395 Mn\n0.022441 0.005609 0.374132 Mn\n0.016832 0.022441 0.540799 Mn\n0.560281 0.062035 0.017782 Mn\n0.577144 0.044035 0.362463 Mn\n0.937965 0.498246 0.351115 Mn\n0.955965 0.533108 0.695796 Mn\n0.978037 0.440986 0.542728 Mn\n0.005609 0.983168 0.207466 Mn\n0.092583 0.794623 0.792316 P\n0.082418 0.758775 0.467059 P\n0.136611 0.793306 0.136511 P\n0.294286 0.656238 0.291628 P\n0.361952 0.705714 0.958295 P\n0.343762 0.638048 0.624962 P\n0.206694 0.343305 0.469844 P\n0.205377 0.297960 0.125649 P\n0.241225 0.323643 0.800392 P\n0.656695 0.863389 0.803178 P\n0.676357 0.917582 0.133725 P\n0.702040 0.907417 0.458982 P\n0.297960 0.092583 0.958982 P\n0.323643 0.082418 0.633725 P\n0.343305 0.136611 0.303178 P\n0.758775 0.676357 0.300392 P\n0.794623 0.702040 0.625649 P\n0.793306 0.656695 0.969844 P\n0.656238 0.361952 0.124962 P\n0.638048 0.294286 0.458295 P\n0.705714 0.343762 0.791628 P\n0.863389 0.206694 0.636511 P\n0.917582 0.241225 0.967059 P\n0.907417 0.205377 0.292316 P\n0.044228 0.792725 0.082309 O\n0.085773 0.921619 0.469205 O\n0.013042 0.691738 0.845781 O\n0.134934 0.978683 0.931583 O\n0.039055 0.787604 0.189807 O\n0.016548 0.671390 0.524123 O\n0.244060 0.945630 0.810195 O\n0.131091 0.646365 0.296713 O\n0.127074 0.691838 0.750686 O\n0.310793 0.972764 0.583325 O\n0.306145 0.933528 0.138796 O\n0.147931 0.639466 0.132670 O\n0.252736 0.790816 0.458682 O\n0.170948 0.592098 0.611881 O\n0.066472 0.372618 0.472130 O\n0.267429 0.720684 0.906294 O\n0.027236 0.338028 0.916658 O\n0.054370 0.298431 0.143528 O\n0.021317 0.156251 0.264916 O\n0.078381 0.164154 0.802539 O\n0.264404 0.667773 0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 O\n0.701569 0.755940 0.476861 O\n0.461920 0.252736 0.625348 O\n0.671390 0.654842 0.357456 O\n0.835846 0.914227 0.135872 O\n0.691738 0.678696 0.679115 O\n0.792725 0.748497 0.915643 O\n0.843749 0.865066 0.598250 O\n0.435236 0.127074 0.917353 O\n0.484726 0.131091 0.463379 O\n0.546745 0.267429 0.072960 O\n0.592098 0.421150 0.445215 O\n0.787604 0.748549 0.023141 O\n0.639466 0.491534 0.966003 O\n0.646365 0.515274 0.130046 O\n0.691838 0.564764 0.584019 O\n0.508466 0.147931 0.299337 O\n0.578850 0.170948 0.778548 O\n0.596631 0.264404 0.180387 O\n0.790816 0.538080 0.292015 O\n0.667773 0.403369 0.847054 O\n0.720684 0.453255 0.739627 O\n0.735596 0.332227 0.513721 O\n0.921619 0.835846 0.302539 O\n0.978683 0.843749 0.764916 O\n0.945630 0.701569 0.643528 O\n0.972764 0.661972 0.416658 O\n0.732571 0.279316 0.406294 O\n0.933528 0.627382 0.972130 O\n0.829052 0.407902 0.111881 O\n0.747264 0.209184 0.958682 O\n0.852069 0.360534 0.632670 O\n0.693855 0.066472 0.638796 O\n0.689207 0.027236 0.083325 O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"Mn",
"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
"energy_per_atom": -7.768250216547619,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1199.08203638,
"band_gap": 3.4096,
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"is_magnetic": true,
"total_magnetization": 120.001133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
},
{
"id": "mp-680183",
"created_at": "2022-09-04T14:42:51.529241Z",
"structure_string": "Te20 As8 Br16 O20 F104\n1.0\n9.989955 0.000000 0.000000\n-4.692887 17.465972 0.000000\n-4.509079 -5.892354 17.768070\nTe As Br O F\n20 8 16 20 104\ndirect\n0.786142 0.443349 0.110873 Te\n0.213858 0.556651 0.889127 Te\n0.950059 0.285803 0.604644 Te\n0.049941 0.714197 0.395356 Te\n0.663730 0.646526 0.546542 Te\n0.634747 0.715300 0.102091 Te\n0.336270 0.353474 0.453458 Te\n0.806508 0.363395 0.378180 Te\n0.365253 0.284700 0.897909 Te\n0.549793 0.823795 0.406918 Te\n0.450207 0.176205 0.593082 Te\n0.077952 0.789185 0.862408 Te\n0.922048 0.210815 0.137592 Te\n0.475576 0.099570 0.335514 Te\n0.359288 0.113538 0.061186 Te\n0.168648 0.748779 0.109415 Te\n0.640712 0.886462 0.938814 Te\n0.831352 0.251221 0.890585 Te\n0.193492 0.636605 0.621820 Te\n0.524424 0.900430 0.664486 Te\n0.628597 0.530231 0.782109 As\n0.620022 0.277521 0.486760 As\n0.630258 0.235332 0.014309 As\n0.083085 0.006421 0.737012 As\n0.369742 0.764668 0.985691 As\n0.379978 0.722479 0.513240 As\n0.916915 0.993579 0.262988 As\n0.371403 0.469769 0.217891 As\n0.590377 0.570604 0.264270 Br\n0.404226 0.348637 0.209164 Br\n0.976220 0.903871 0.319239 Br\n0.745824 0.530759 0.898592 Br\n0.328665 0.043326 0.788959 Br\n0.999536 0.117032 0.351678 Br\n0.970978 0.003056 0.826846 Br\n0.595774 0.651363 0.790836 Br\n0.023780 0.096129 0.680761 Br\n0.409623 0.429396 0.735730 Br\n0.760369 0.507120 0.703104 Br\n0.029022 0.996944 0.173154 Br\n0.239631 0.492880 0.296896 Br\n0.671335 0.956674 0.211041 Br\n0.000464 0.882968 0.648322 Br\n0.254176 0.469241 0.101408 Br\n0.209143 0.728842 0.016240 O\n0.190844 0.728139 0.486773 O\n0.444599 0.833389 0.562284 O\n0.809156 0.271861 0.513227 O\n0.753515 0.240116 0.105789 O\n0.591837 0.254614 0.572852 O\n0.359883 0.658480 0.943339 O\n0.790857 0.271158 0.983760 O\n0.640117 0.341520 0.056661 O\n0.408163 0.745386 0.427148 O\n0.555401 0.166611 0.437716 O\n0.474740 0.210143 0.051848 O\n0.352744 0.700725 0.599617 O\n0.525260 0.789857 0.948152 O\n0.497053 0.767407 0.075609 O\n0.502947 0.232593 0.924391 O\n0.647256 0.299275 0.400383 O\n0.246485 0.759884 0.894211 O\n0.427665 0.273410 0.451545 O\n0.572335 0.726590 0.548455 O\n0.790415 0.811863 0.125746 F\n0.774386 0.670793 0.140240 F\n0.362914 0.511957 0.910075 F\n0.002823 0.340259 0.940749 F\n0.319577 0.104856 0.623272 F\n0.874647 0.122919 0.051032 F\n0.087547 0.184962 0.178762 F\n0.491597 0.615452 0.081575 F\n0.374959 0.252017 0.799501 F\n0.834763 0.458770 0.025102 F\n0.265041 0.680361 0.141372 F\n0.907291 0.289074 0.378897 F\n0.110506 0.760939 0.196001 F\n0.898680 0.702244 0.309261 F\n0.635495 0.145919 0.306119 F\n0.055314 0.593357 0.864827 F\n0.703654 0.308052 0.276046 F\n0.567268 0.028101 0.363697 F\n0.125353 0.877081 0.948968 F\n0.164535 0.798989 0.371209 F\n0.916504 0.421814 0.478326 F\n0.983723 0.790155 0.449576 F\n0.691736 0.956776 0.645394 F\n0.680423 0.895144 0.376728 F\n0.931737 0.182148 0.916466 F\n0.603914 0.974226 0.762553 F\n0.305601 0.138417 0.498750 F\n0.895081 0.361230 0.666994 F\n0.952408 0.424683 0.348510 F\n0.734959 0.319639 0.858628 F\n0.475475 0.906613 0.437623 F\n0.660791 0.680614 0.007910 F\n0.604459 0.132983 0.970445 F\n0.419919 0.791225 0.309213 F\n0.915071 0.630428 0.410068 F\n0.432732 0.971899 0.636303 F\n0.601872 0.829521 0.837018 F\n0.767065 0.973977 0.923449 F\n0.231026 0.425366 0.452162 F\n0.225614 0.329207 0.859760 F\n0.635816 0.746568 0.374581 F\n0.084929 0.369572 0.589932 F\n0.489878 0.927921 0.912070 F\n0.177806 0.857642 0.817420 F\n0.835465 0.201011 0.628791 F\n0.683425 0.380936 0.539964 F\n0.750219 0.436700 0.200980 F\n0.339209 0.319386 0.992090 F\n0.336054 0.839194 0.164837 F\n0.209585 0.188137 0.874254 F\n0.508403 0.384548 0.918425 F\n0.821907 0.718790 0.533505 F\n0.524525 0.093387 0.562377 F\n0.889494 0.239061 0.803999 F\n0.716546 0.441979 0.372794 F\n0.249781 0.563300 0.799020 F\n0.485053 0.428115 0.436800 F\n0.364184 0.253432 0.625419 F\n0.047592 0.575317 0.651490 F\n0.625634 0.835344 0.699137 F\n0.296346 0.691948 0.723954 F\n0.753975 0.691627 0.651095 F\n0.178093 0.281210 0.466495 F\n0.283454 0.558021 0.627206 F\n0.364505 0.854081 0.693881 F\n0.768974 0.574634 0.547838 F\n0.580081 0.208775 0.690787 F\n0.625041 0.747983 0.200499 F\n0.083496 0.578186 0.521674 F\n0.514947 0.571885 0.563200 F\n0.308247 0.050651 0.960347 F\n0.395541 0.867017 0.029555 F\n0.959186 0.723591 0.902407 F\n0.510122 0.072079 0.087930 F\n0.084487 0.452010 0.835156 F\n0.308264 0.043224 0.354606 F\n0.016277 0.209845 0.550424 F\n0.915513 0.547990 0.164844 F\n0.396086 0.025774 0.237447 F\n0.316575 0.619064 0.460036 F\n0.398128 0.170479 0.162982 F\n0.101320 0.297756 0.690739 F\n0.822194 0.142358 0.182580 F\n0.694399 0.861583 0.501250 F\n0.040814 0.276409 0.097593 F\n0.944686 0.406643 0.135173 F\n0.663946 0.160806 0.835163 F\n0.691753 0.949349 0.039653 F\n0.802619 0.852060 0.964377 F\n0.092709 0.710926 0.621103 F\n0.912453 0.815038 0.821238 F\n0.104919 0.638770 0.333006 F\n0.585066 0.597856 0.441672 F\n0.197381 0.147940 0.035623 F\n0.246025 0.308373 0.348905 F\n0.374366 0.164656 0.300863 F\n0.982890 0.296325 0.227184 F\n0.414934 0.402144 0.558328 F\n0.017110 0.703675 0.772816 F\n0.637086 0.488043 0.089925 F\n0.997177 0.659741 0.059251 F\n0.068263 0.817852 0.083534 F\n0.232935 0.026023 0.076551 F\n0.165237 0.541230 0.974898 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
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"As",
"Br",
"O",
"F"
],
"chemical_system": "As-Br-F-O-Te",
"density": 3.6023621958767196,
"density_atomic": 0.05418919926926381,
"volume": 3100.24879986167,
"volume_molar": 11.11317539511193,
"formula_full": "Te20 As8 Br16 O20 F104",
"formula_reduced": "Te5As2Br4O5F26",
"formula_anonymous": "A2B4C5D5E26",
"energy": -767.04196588,
"energy_per_atom": -4.565725987380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -696.70996588,
"band_gap": 2.1236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.694000Z",
"spacegroup": 2
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
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{
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{
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N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 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"elements": [
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"formula_full": "Mn8 Hg16 C48 S48 N48",
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"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-867049",
"created_at": "2022-09-04T14:41:53.847395Z",
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"density": 6.3294622454457,
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"formula_full": "Ti26 Si62 Ni80",
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"energy": -1121.69496589,
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"updated_at": "2021-11-28T01:35:34.369000Z",
"spacegroup": 191
}
]
}