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{
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"results": [
{
"id": "mp-1202358",
"created_at": "2022-09-04T14:46:24.051337Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.535212 -0.028531 -1.385605\n-2.076866 5.993032 -2.279619\n0.013239 -0.008462 9.392874\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.654741 0.888509 0.265631 Sr\n0.345259 0.111491 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.971045 0.725501 0.753409 B\n0.028955 0.274499 0.246591 B\n0.642867 0.374940 0.167149 P\n0.357133 0.625060 0.832851 P\n0.791824 0.035306 0.676216 P\n0.208176 0.964694 0.323784 P\n0.794565 0.748343 0.916990 H\n0.205435 0.251657 0.083010 H\n0.843686 0.392739 0.588669 H\n0.156314 0.607261 0.411331 H\n0.581032 0.522011 0.307702 O\n0.418968 0.477989 0.692298 O\n0.781753 0.540357 0.114192 O\n0.218247 0.459643 0.885808 O\n0.440414 0.204859 0.036748 O\n0.559586 0.795141 0.963252 O\n0.799140 0.260803 0.235216 O\n0.200860 0.739197 0.764784 O\n0.868947 0.131211 0.564116 O\n0.131053 0.868789 0.435884 O\n0.572005 0.839072 0.590781 O\n0.427995 0.160928 0.409219 O\n0.762854 0.217374 0.816621 O\n0.237146 0.782626 0.183379 O\n0.966400 0.941898 0.747581 O\n0.033600 0.058102 0.252419 O\n0.923894 0.707140 0.895828 O\n0.076106 0.292860 0.104172 O\n0.819268 0.539207 0.604502 O\n0.180732 0.460793 0.395498 O\n",
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"elements": [
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"B",
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"O"
],
"chemical_system": "B-Fe-H-O-P-Sr",
"density": 3.4200983970750456,
"density_atomic": 0.092571764879079,
"volume": 367.2826162967961,
"volume_molar": 6.505375335412871,
"formula_full": "Sr2 Fe2 B2 P4 H4 O20",
"formula_reduced": "SrFeBP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
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"updated_at": "2021-11-28T01:37:31.712000Z",
"spacegroup": 2
},
{
"id": "mp-1233101",
"created_at": "2022-09-04T14:46:17.816780Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.202629 -0.123756 -0.422468\n-3.210255 5.298821 0.402252\n-1.016752 0.523930 15.744539\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.269618 0.721911 0.366339 Ba\n0.425460 0.588959 0.769190 Ba\n0.730382 0.278089 0.633661 Ba\n0.761973 0.253248 0.880882 Ba\n0.238027 0.746752 0.119118 Ba\n0.574540 0.411041 0.230810 Ba\n0.500000 0.500000 0.000000 Ca\n0.102388 0.911171 0.810584 Nb\n0.897612 0.088829 0.189416 Nb\n0.000000 0.000000 0.000000 Ir\n0.671907 0.328213 0.428007 Cl\n0.328093 0.671787 0.571993 Cl\n0.268879 0.190421 0.905587 O\n0.388784 0.117166 0.743520 O\n0.121447 0.388264 0.253545 O\n0.878553 0.611736 0.746455 O\n0.905913 0.084389 0.759414 O\n0.731121 0.809579 0.094413 O\n0.094087 0.915611 0.240586 O\n0.182646 0.258718 0.090043 O\n0.738348 0.266412 0.116296 O\n0.817354 0.741282 0.909957 O\n0.611216 0.882834 0.256480 O\n0.261652 0.733588 0.883704 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.91560911280444,
"density_atomic": 0.04720761476959021,
"volume": 508.39255736894614,
"volume_molar": 12.756714757550705,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.81954718,
"energy_per_atom": -7.284147799166667,
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"energy_uncorrected": -165.34754718,
"band_gap": 0.0786999999999999,
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"updated_at": "2021-11-28T01:37:33.566000Z",
"spacegroup": 12
},
{
"id": "mp-1234777",
"created_at": "2022-09-04T14:47:23.317598Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.222358 0.020418 -1.901337\n-2.472388 8.570998 0.198779\n0.091082 0.394072 9.040205\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.835893 0.055591 0.673256 Mg\n0.254336 0.771997 0.210981 Co\n0.616207 0.545728 0.873474 Co\n0.087076 0.846842 0.500754 Co\n0.394798 0.457941 0.140165 Co\n0.877693 0.099476 0.390768 Co\n0.745606 0.311916 0.825850 Co\n0.226042 0.430378 0.537791 Ag\n0.776528 0.485308 0.509496 Ag\n0.230398 0.212081 0.847982 P\n0.746440 0.818852 0.162580 P\n0.398649 0.151125 0.388871 P\n0.141428 0.641918 0.842642 P\n0.573918 0.784241 0.579675 P\n0.903370 0.406331 0.177500 P\n0.325631 0.118059 0.139201 H\n0.185192 0.896537 0.894033 H\n0.673095 0.837908 0.896116 H\n0.824060 0.151064 0.105631 H\n0.322089 0.556041 0.911680 O\n0.201906 0.793010 0.952084 O\n0.599922 0.884228 0.723598 O\n0.871319 0.262656 0.066105 O\n0.407203 0.321926 0.341968 O\n0.128910 0.689924 0.675196 O\n0.571463 0.613675 0.626017 O\n0.907299 0.339360 0.339919 O\n0.206576 0.080911 0.463493 O\n0.349358 0.048576 0.236316 O\n0.741887 0.780117 0.990258 O\n0.749568 0.990541 0.170732 O\n0.298626 0.239971 0.022666 O\n0.149972 0.035026 0.806032 O\n0.542487 0.711426 0.206285 O\n0.963654 0.782727 0.263146 O\n0.422965 0.300651 0.777484 O\n0.788197 0.869649 0.526241 O\n0.915704 0.540699 0.854402 O\n0.623748 0.140842 0.498354 O\n0.126547 0.522830 0.176455 O\n0.363230 0.792530 0.450693 O\n0.705678 0.475651 0.111600 O\n0.015328 0.266242 0.760948 O\n",
"nsites": 43,
"nelements": 6,
"elements": [
"Mg",
"Co",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 3.993683155211505,
"density_atomic": 0.08858004338168124,
"volume": 485.43665546332977,
"volume_molar": 6.798529928520455,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -296.97543617,
"energy_per_atom": -6.9064054923255815,
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"energy_uncorrected": -270.65943617,
"band_gap": 0.4089999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.159000Z",
"spacegroup": 1
},
{
"id": "mp-722188",
"created_at": "2022-09-04T14:47:23.264677Z",
"structure_string": "Na2 Ca8 Si16 H32 O56 F2\n1.0\n8.952939 0.000000 0.000000\n0.000000 8.969073 0.000000\n0.000000 0.000000 16.009386\nNa Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.614629 0.254189 0.500000 Ca\n0.385371 0.745811 0.500000 Ca\n0.114629 0.245811 0.000000 Ca\n0.885371 0.754189 0.000000 Ca\n0.248289 0.382207 0.500000 Ca\n0.751711 0.617793 0.500000 Ca\n0.748289 0.117793 0.000000 Ca\n0.251711 0.882207 0.000000 Ca\n0.730925 0.416476 0.688717 Si\n0.269075 0.583524 0.688717 Si\n0.230925 0.083524 0.811283 Si\n0.769075 0.916476 0.811283 Si\n0.269075 0.583524 0.311283 Si\n0.730925 0.416476 0.311283 Si\n0.769075 0.916476 0.188717 Si\n0.230925 0.083524 0.188717 Si\n0.915627 0.229116 0.811405 Si\n0.084373 0.770884 0.811405 Si\n0.415627 0.270884 0.688595 Si\n0.584373 0.729116 0.688595 Si\n0.084373 0.770884 0.188595 Si\n0.915627 0.229116 0.188595 Si\n0.584373 0.729116 0.311405 Si\n0.415627 0.270884 0.311405 Si\n0.944881 0.313168 0.587827 H\n0.055119 0.686832 0.587827 H\n0.444881 0.186832 0.912173 H\n0.555119 0.813168 0.912173 H\n0.055119 0.686832 0.412173 H\n0.944881 0.313168 0.412173 H\n0.555119 0.813168 0.087827 H\n0.444881 0.186832 0.087827 H\n0.674513 0.946579 0.586672 H\n0.325487 0.053421 0.586672 H\n0.174513 0.553421 0.913328 H\n0.825487 0.446579 0.913328 H\n0.325487 0.053421 0.413328 H\n0.674513 0.946579 0.413328 H\n0.825487 0.446579 0.086672 H\n0.174513 0.553421 0.086672 H\n0.729626 0.072079 0.646958 H\n0.270374 0.927921 0.646958 H\n0.229626 0.427921 0.853042 H\n0.770374 0.572079 0.853042 H\n0.270374 0.927921 0.353042 H\n0.729626 0.072079 0.353042 H\n0.770374 0.572079 0.146958 H\n0.229626 0.427921 0.146958 H\n0.069179 0.247629 0.646092 H\n0.930821 0.752371 0.646092 H\n0.569179 0.252371 0.853908 H\n0.430821 0.747629 0.853908 H\n0.930821 0.752371 0.353908 H\n0.069179 0.247629 0.353908 H\n0.430821 0.747629 0.146092 H\n0.569179 0.252371 0.146092 H\n0.868443 0.367689 0.750321 O\n0.131557 0.632311 0.750321 O\n0.368443 0.132311 0.749679 O\n0.631557 0.867689 0.749679 O\n0.131557 0.632311 0.249679 O\n0.868443 0.367689 0.249679 O\n0.631557 0.867689 0.250321 O\n0.368443 0.132311 0.250321 O\n0.588465 0.309930 0.715570 O\n0.411535 0.690070 0.715570 O\n0.088465 0.190070 0.784430 O\n0.911535 0.809930 0.784430 O\n0.411535 0.690070 0.284430 O\n0.588465 0.309930 0.284430 O\n0.911535 0.809930 0.215570 O\n0.088465 0.190070 0.215570 O\n0.809208 0.087919 0.783054 O\n0.190792 0.912081 0.783054 O\n0.309208 0.412081 0.716946 O\n0.690792 0.587919 0.716946 O\n0.190792 0.912081 0.216946 O\n0.809208 0.087919 0.216946 O\n0.690792 0.587919 0.283054 O\n0.309208 0.412081 0.283054 O\n0.773084 0.401892 0.591205 O\n0.226916 0.598108 0.591205 O\n0.273084 0.098108 0.908795 O\n0.726916 0.901892 0.908795 O\n0.226916 0.598108 0.408795 O\n0.773084 0.401892 0.408795 O\n0.726916 0.901892 0.091205 O\n0.273084 0.098108 0.091205 O\n0.898886 0.269066 0.909029 O\n0.101114 0.730934 0.909029 O\n0.398886 0.230934 0.590971 O\n0.601114 0.769066 0.590971 O\n0.101114 0.730934 0.090971 O\n0.898886 0.269066 0.090971 O\n0.601114 0.769066 0.409029 O\n0.398886 0.230934 0.409029 O\n0.721577 0.048718 0.587418 O\n0.278423 0.951282 0.587418 O\n0.221577 0.451282 0.912582 O\n0.778423 0.548718 0.912582 O\n0.278423 0.951282 0.412582 O\n0.721577 0.048718 0.412582 O\n0.778423 0.548718 0.087418 O\n0.221577 0.451282 0.087418 O\n0.044130 0.260043 0.586960 O\n0.955870 0.739957 0.586960 O\n0.544130 0.239957 0.913040 O\n0.455870 0.760043 0.913040 O\n0.955870 0.739957 0.413040 O\n0.044130 0.260043 0.413040 O\n0.455870 0.760043 0.086960 O\n0.544130 0.239957 0.086960 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 116,
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"elements": [
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"H",
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],
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"density_atomic": 0.09023398322996981,
"volume": 1285.5467069913457,
"volume_molar": 6.6739165716003095,
"formula_full": "Na2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "NaCa4Si8H16O28F",
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"energy": -783.1293730699999,
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"updated_at": "2021-11-28T01:38:04.519000Z",
"spacegroup": 58
},
{
"id": "mp-1204868",
"created_at": "2022-09-04T14:47:26.903879Z",
"structure_string": "Na2 Ca2 Mn4 P6 H4 O24\n1.0\n6.287384 6.333111 0.000000\n-6.287384 6.333111 0.000000\n0.000000 2.904121 6.139441\nNa Ca Mn P H O\n2 2 4 6 4 24\ndirect\n0.955322 0.044678 0.750000 Na\n0.044678 0.955322 0.250000 Na\n0.287367 0.712633 0.750000 Ca\n0.712633 0.287367 0.250000 Ca\n0.381079 0.054809 0.860715 Mn\n0.945191 0.618921 0.639285 Mn\n0.618921 0.945191 0.139285 Mn\n0.054809 0.381079 0.360715 Mn\n0.689248 0.310752 0.750000 P\n0.310752 0.689248 0.250000 P\n0.682041 0.890973 0.614969 P\n0.109027 0.317959 0.885031 P\n0.317959 0.109027 0.385031 P\n0.890973 0.682041 0.114969 P\n0.373287 0.373193 0.802762 H\n0.626807 0.626713 0.697238 H\n0.626713 0.626807 0.197238 H\n0.373193 0.373287 0.302762 H\n0.283198 0.806633 0.043732 O\n0.193367 0.716802 0.456268 O\n0.716802 0.193367 0.956268 O\n0.806633 0.283198 0.543732 O\n0.518734 0.284917 0.741175 O\n0.715083 0.481266 0.758825 O\n0.481266 0.715083 0.258825 O\n0.284917 0.518734 0.241175 O\n0.327904 0.990890 0.598488 O\n0.009110 0.672096 0.901512 O\n0.672096 0.009110 0.401512 O\n0.990890 0.327904 0.098488 O\n0.268437 0.425536 0.841140 O\n0.574464 0.731563 0.658860 O\n0.731563 0.574464 0.158860 O\n0.425536 0.268437 0.341140 O\n0.611669 0.953515 0.807511 O\n0.046485 0.388331 0.692489 O\n0.388331 0.046485 0.192489 O\n0.953515 0.611669 0.307511 O\n0.151349 0.147958 0.904432 O\n0.852042 0.848651 0.595568 O\n0.848651 0.852042 0.095568 O\n0.147958 0.151349 0.404432 O\n",
"nsites": 42,
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"formula_full": "Na2 Ca2 Mn4 P6 H4 O24",
"formula_reduced": "NaCaMn2P3(HO6)2",
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},
{
"id": "mp-1229035",
"created_at": "2022-09-04T14:47:23.473046Z",
"structure_string": "Ba2 Ce2 Ti2 Fe1 Si8 O26\n1.0\n5.033477 4.947323 -1.759833\n5.033477 -4.947323 -1.759833\n-0.000128 0.000000 -11.810452\nBa Ce Ti Fe Si O\n2 2 2 1 8 26\ndirect\n0.002195 0.499436 0.998793 Ba\n0.500564 0.997805 0.001207 Ba\n0.818003 0.823579 0.453871 Ce\n0.176421 0.181997 0.546129 Ce\n0.955090 0.951148 0.127657 Ti\n0.048852 0.044910 0.872343 Ti\n0.605990 0.394010 0.500000 Fe\n0.194693 0.198972 0.244344 Si\n0.801028 0.805307 0.755656 Si\n0.626572 0.621754 0.238685 Si\n0.378246 0.373428 0.761315 Si\n0.193895 0.588295 0.285808 Si\n0.596715 0.198615 0.283377 Si\n0.801385 0.403285 0.716623 Si\n0.411705 0.806105 0.714192 Si\n0.132390 0.867610 0.000000 O\n0.870359 0.129641 0.000000 O\n0.091986 0.099586 0.380650 O\n0.900414 0.908014 0.619350 O\n0.763527 0.767080 0.130245 O\n0.232920 0.236473 0.869755 O\n0.178408 0.477087 0.422418 O\n0.514570 0.205826 0.423144 O\n0.794174 0.485430 0.576856 O\n0.522914 0.821592 0.577582 O\n0.162189 0.434396 0.207236 O\n0.429150 0.159800 0.218994 O\n0.840200 0.570850 0.781006 O\n0.565604 0.837811 0.792764 O\n0.684936 0.409725 0.207375 O\n0.409263 0.678224 0.219369 O\n0.321776 0.590737 0.780631 O\n0.590275 0.315064 0.792625 O\n0.041891 0.762479 0.267016 O\n0.760665 0.036747 0.268520 O\n0.963253 0.239335 0.731480 O\n0.237521 0.958109 0.732984 O\n0.654248 0.622109 0.369644 O\n0.377891 0.345752 0.630356 O\n0.135726 0.133605 0.135568 O\n0.866395 0.864274 0.864432 O\n",
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"formula_full": "Ba2 Ce2 Ti2 Fe1 Si8 O26",
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"formula_anonymous": "AB2C2D2E8F26",
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{
"id": "mp-605676",
"created_at": "2022-09-04T14:47:36.749885Z",
"structure_string": "Ag4 H32 C28 S8 O8 F28\n1.0\n9.101795 0.000000 0.000000\n0.000000 10.885823 0.000000\n0.000000 0.000000 13.575926\nAg H C S O F\n4 32 28 8 8 28\ndirect\n0.667583 0.228053 0.037203 Ag\n0.167583 0.771947 0.962797 Ag\n0.167583 0.271947 0.037203 Ag\n0.667583 0.728053 0.962797 Ag\n0.641838 0.080661 0.261322 H\n0.836440 0.597907 0.760169 H\n0.641838 0.580661 0.738678 H\n0.336440 0.902093 0.760169 H\n0.141838 0.919339 0.738678 H\n0.895348 0.142941 0.819294 H\n0.141838 0.419339 0.261322 H\n0.337088 0.208280 0.779568 H\n0.837088 0.791720 0.220432 H\n0.261139 0.549438 0.272848 H\n0.029578 0.258044 0.790747 H\n0.529578 0.741956 0.209253 H\n0.472832 0.006771 0.884546 H\n0.409685 0.506208 0.989919 H\n0.529578 0.241956 0.790747 H\n0.337088 0.708280 0.220432 H\n0.409685 0.006208 0.010081 H\n0.395348 0.357059 0.819294 H\n0.761139 0.450562 0.727152 H\n0.972832 0.993229 0.115454 H\n0.029578 0.758044 0.209253 H\n0.336440 0.402093 0.239831 H\n0.909685 0.493792 0.010081 H\n0.472832 0.506771 0.115454 H\n0.836440 0.097907 0.239831 H\n0.395348 0.857059 0.180706 H\n0.972832 0.493229 0.884546 H\n0.261139 0.049438 0.727152 H\n0.837088 0.291720 0.779568 H\n0.761139 0.950562 0.272848 H\n0.909685 0.993792 0.989919 H\n0.895348 0.642941 0.180706 H\n0.686326 0.870198 0.607675 C\n0.260813 0.097056 0.207176 C\n0.241614 0.963398 0.766778 C\n0.920190 0.241543 0.821551 C\n0.242779 0.037882 0.312617 C\n0.420190 0.758457 0.178449 C\n0.241614 0.463398 0.233222 C\n0.760813 0.402944 0.207176 C\n0.186326 0.129802 0.392325 C\n0.242779 0.537882 0.687383 C\n0.420190 0.258457 0.821551 C\n0.741614 0.536602 0.766778 C\n0.920190 0.741543 0.178449 C\n0.710303 0.908128 0.497808 C\n0.742779 0.462118 0.312617 C\n0.390034 0.042577 0.935856 C\n0.710303 0.408128 0.502192 C\n0.260813 0.597056 0.792824 C\n0.742779 0.962118 0.687383 C\n0.210303 0.091872 0.502192 C\n0.741614 0.036602 0.233222 C\n0.210303 0.591872 0.497808 C\n0.390034 0.542577 0.064144 C\n0.890034 0.957423 0.064144 C\n0.186326 0.629802 0.607675 C\n0.890034 0.457423 0.935856 C\n0.760813 0.902944 0.792824 C\n0.686326 0.370198 0.392325 C\n0.912631 0.791302 0.050621 S\n0.708540 0.505072 0.895955 S\n0.912631 0.291302 0.949379 S\n0.412631 0.208698 0.949379 S\n0.208540 0.994928 0.895955 S\n0.412631 0.708698 0.050621 S\n0.208540 0.494928 0.104045 S\n0.708540 0.005072 0.104045 S\n0.641032 0.861049 0.827276 O\n0.641032 0.361049 0.172724 O\n0.141032 0.138951 0.172724 O\n0.885804 0.905486 0.829677 O\n0.385804 0.094514 0.170323 O\n0.385804 0.594514 0.829677 O\n0.141032 0.638951 0.827276 O\n0.885804 0.405486 0.170323 O\n0.873739 0.010547 0.654931 F\n0.353427 0.099179 0.528804 F\n0.144040 0.941008 0.307540 F\n0.353427 0.599179 0.471196 F\n0.644040 0.558992 0.307540 F\n0.373739 0.989453 0.345069 F\n0.039046 0.147780 0.379735 F\n0.256666 0.740102 0.620830 F\n0.539046 0.852220 0.620265 F\n0.133352 0.169262 0.561577 F\n0.144040 0.441008 0.692460 F\n0.662042 0.024131 0.481785 F\n0.039046 0.647780 0.620265 F\n0.662042 0.524131 0.518215 F\n0.162042 0.475869 0.481785 F\n0.373739 0.489453 0.654931 F\n0.644040 0.058992 0.692460 F\n0.756666 0.259898 0.379170 F\n0.853427 0.900821 0.471196 F\n0.873739 0.510547 0.345069 F\n0.539046 0.352220 0.379735 F\n0.853427 0.400821 0.528804 F\n0.633352 0.830738 0.438423 F\n0.756666 0.759898 0.620830 F\n0.633352 0.330738 0.561577 F\n0.162042 0.975869 0.518215 F\n0.256666 0.240102 0.379170 F\n0.133352 0.669262 0.438423 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.1190165967532275,
"density_atomic": 0.08029083514124925,
"volume": 1345.1099345274492,
"volume_molar": 7.500408669813595,
"formula_full": "Ag4 H32 C28 S8 O8 F28",
"formula_reduced": "AgH8C7S2O2F7",
"formula_anonymous": "AB2C2D7E7F8",
"energy": -604.81429666,
"energy_per_atom": -5.600132376481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.35829666,
"band_gap": 3.1685000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.032000Z",
"spacegroup": 29
}
]
}