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{
"id": "mp-561487",
"created_at": "2022-09-04T14:42:19.887985Z",
"structure_string": "Te16 As8 S4 O8 F48\n1.0\n18.902016 0.000000 0.000000\n0.000000 9.048770 0.000000\n0.000000 1.167607 9.844336\nTe As S O F\n16 8 4 8 48\ndirect\n0.069732 0.715780 0.619097 Te\n0.071686 0.657373 0.892539 Te\n0.928314 0.342627 0.107461 Te\n0.712575 0.808747 0.385795 Te\n0.212575 0.691253 0.614205 Te\n0.213934 0.625149 0.888747 Te\n0.569732 0.784220 0.380903 Te\n0.786066 0.374851 0.111253 Te\n0.428314 0.157373 0.892539 Te\n0.713934 0.874851 0.111253 Te\n0.287425 0.191253 0.614205 Te\n0.787425 0.308747 0.385795 Te\n0.286066 0.125149 0.888747 Te\n0.430268 0.215780 0.619097 Te\n0.571686 0.842627 0.107461 Te\n0.930268 0.284220 0.380903 Te\n0.576063 0.319795 0.227570 As\n0.076063 0.180205 0.772430 As\n0.645809 0.119489 0.716021 As\n0.354191 0.880511 0.283979 As\n0.145809 0.380511 0.283979 As\n0.854191 0.619489 0.716021 As\n0.423937 0.680205 0.772430 As\n0.923937 0.819795 0.227570 As\n0.630547 0.560566 0.768627 S\n0.369453 0.439434 0.231373 S\n0.130547 0.939434 0.231373 S\n0.869453 0.060566 0.768627 S\n0.133333 0.825814 0.348297 O\n0.366667 0.325814 0.348297 O\n0.152965 0.896143 0.102094 O\n0.347035 0.396143 0.102094 O\n0.633333 0.674186 0.651703 O\n0.866667 0.174186 0.651703 O\n0.847035 0.103857 0.897906 O\n0.652965 0.603857 0.897906 O\n0.069143 0.292419 0.220378 F\n0.199397 0.300137 0.166500 F\n0.800603 0.699863 0.833500 F\n0.589381 0.038529 0.602998 F\n0.840854 0.777843 0.596062 F\n0.976848 0.967277 0.148881 F\n0.111048 0.212708 0.931732 F\n0.367467 0.037792 0.158750 F\n0.719840 0.029819 0.651817 F\n0.388952 0.712708 0.931732 F\n0.042539 0.144288 0.612637 F\n0.659146 0.277843 0.596062 F\n0.368889 0.824254 0.692423 F\n0.930857 0.707581 0.779622 F\n0.352501 0.550933 0.755354 F\n0.868889 0.675746 0.307577 F\n0.340854 0.722157 0.403938 F\n0.888952 0.787292 0.068268 F\n0.410619 0.961471 0.397002 F\n0.852501 0.949067 0.244646 F\n0.131111 0.324254 0.692423 F\n0.910619 0.538529 0.602998 F\n0.699397 0.199863 0.833500 F\n0.300603 0.800137 0.166500 F\n0.159146 0.222157 0.403938 F\n0.023152 0.032723 0.851119 F\n0.457461 0.644288 0.612637 F\n0.867467 0.462208 0.841250 F\n0.219840 0.470181 0.348183 F\n0.542539 0.355712 0.387363 F\n0.007293 0.309343 0.789820 F\n0.507293 0.190657 0.210180 F\n0.430857 0.792419 0.220378 F\n0.523152 0.467277 0.148881 F\n0.992707 0.690657 0.210180 F\n0.476848 0.532723 0.851119 F\n0.132533 0.537792 0.158750 F\n0.632533 0.962208 0.841250 F\n0.569143 0.207581 0.779622 F\n0.089381 0.461471 0.397002 F\n0.957461 0.855712 0.387363 F\n0.492707 0.809343 0.789820 F\n0.611048 0.287292 0.068268 F\n0.647499 0.449067 0.244646 F\n0.780160 0.529819 0.651817 F\n0.631111 0.175746 0.307577 F\n0.147499 0.050933 0.755354 F\n0.280160 0.970181 0.348183 F\n",
"nsites": 84,
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"elements": [
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"S",
"O",
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],
"chemical_system": "As-F-O-S-Te",
"density": 3.756585021391722,
"density_atomic": 0.04988789526627605,
"volume": 1683.7751833716575,
"volume_molar": 12.071346621974918,
"formula_full": "Te16 As8 S4 O8 F48",
"formula_reduced": "Te4As2S(OF6)2",
"formula_anonymous": "AB2C2D4E12",
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"energy_uncorrected": -369.95708278,
"band_gap": 1.1831,
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"updated_at": "2021-11-28T01:35:42.925000Z",
"spacegroup": 14
},
{
"id": "mp-27699",
"created_at": "2022-09-04T14:42:24.785667Z",
"structure_string": "S6 N4 Cl4\n1.0\n9.154412 0.000000 0.000000\n0.000000 5.701011 0.000000\n0.000000 1.343449 6.530636\nS N Cl\n6 4 4\ndirect\n0.168684 0.697120 0.608381 S\n0.767501 0.123314 0.786657 S\n0.530643 0.162343 0.767211 S\n0.668684 0.302880 0.391619 S\n0.030643 0.837657 0.232789 S\n0.267501 0.876686 0.213343 S\n0.520003 0.235300 0.527108 N\n0.795658 0.248894 0.550175 N\n0.295658 0.751106 0.449825 N\n0.020003 0.764700 0.472892 N\n0.997830 0.509507 0.106551 Cl\n0.497830 0.490493 0.893449 Cl\n0.646881 0.924334 0.191510 Cl\n0.146881 0.075666 0.808490 Cl\n",
"nsites": 14,
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"elements": [
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"N",
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],
"chemical_system": "Cl-N-S",
"density": 1.9012122532794533,
"density_atomic": 0.04107619665944496,
"volume": 340.8299973844067,
"volume_molar": 14.660901567709493,
"formula_full": "S6 N4 Cl4",
"formula_reduced": "S3(NCl)2",
"formula_anonymous": "A2B2C3",
"energy": -66.64551328,
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"updated_at": "2021-11-28T01:35:46.779000Z",
"spacegroup": 4
},
{
"id": "mp-1078949",
"created_at": "2022-09-04T14:42:40.100931Z",
"structure_string": "Ba2 Mn2 Sb2 F2\n1.0\n4.605230 0.000000 0.000000\n0.000000 4.605230 0.000000\n0.000000 0.000000 10.048675\nBa Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.644458 Ba\n0.500000 0.000000 0.355542 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.172401 Sb\n0.500000 0.000000 0.827599 Sb\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n",
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"Mn",
"Sb",
"F"
],
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"density": 5.1897024196753785,
"density_atomic": 0.037538640181070754,
"volume": 213.1137399067024,
"volume_molar": 16.042511745102388,
"formula_full": "Ba2 Mn2 Sb2 F2",
"formula_reduced": "BaMnSbF",
"formula_anonymous": "ABCD",
"energy": -49.18769117,
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"updated_at": "2021-11-28T01:35:56.374000Z",
"spacegroup": 129
},
{
"id": "mp-540753",
"created_at": "2022-09-04T14:42:21.068322Z",
"structure_string": "K4 Ce4 P16 O48\n1.0\n13.508024 0.000000 0.000000\n0.000000 7.523325 0.000000\n0.000000 7.516528 10.265560\nK Ce P O\n4 4 16 48\ndirect\n0.774803 0.934924 0.067371 K\n0.274803 0.065076 0.432629 K\n0.225197 0.065076 0.932629 K\n0.725197 0.934924 0.567371 K\n0.220386 0.469237 0.022273 Ce\n0.720386 0.530763 0.477727 Ce\n0.779614 0.530763 0.977727 Ce\n0.279614 0.469237 0.522273 Ce\n0.401274 0.987904 0.247102 P\n0.901274 0.012096 0.252898 P\n0.598726 0.012096 0.752898 P\n0.098726 0.987904 0.747102 P\n0.112682 0.896033 0.241243 P\n0.612682 0.103967 0.258757 P\n0.887318 0.103967 0.758757 P\n0.387318 0.896033 0.741243 P\n0.376353 0.645609 0.201410 P\n0.876353 0.354391 0.298590 P\n0.623647 0.354391 0.798590 P\n0.123647 0.645609 0.701410 P\n0.591072 0.542260 0.204836 P\n0.091072 0.457740 0.295164 P\n0.408928 0.457740 0.795164 P\n0.908928 0.542260 0.704836 P\n0.298094 0.655384 0.114394 O\n0.798094 0.344616 0.385606 O\n0.701906 0.344616 0.885606 O\n0.201906 0.655384 0.614394 O\n0.080648 0.724223 0.209454 O\n0.580648 0.275777 0.290546 O\n0.919352 0.275777 0.790546 O\n0.419352 0.724223 0.709454 O\n0.686291 0.207475 0.149552 O\n0.186291 0.792525 0.350448 O\n0.313709 0.792525 0.850448 O\n0.813709 0.207475 0.649552 O\n0.141278 0.105214 0.113012 O\n0.641278 0.894786 0.386988 O\n0.858722 0.894786 0.886988 O\n0.358722 0.105214 0.613012 O\n0.381529 0.892999 0.163278 O\n0.881529 0.107001 0.336722 O\n0.618471 0.107001 0.836722 O\n0.118471 0.892999 0.663278 O\n0.337684 0.189377 0.191498 O\n0.837684 0.810623 0.308502 O\n0.662316 0.810623 0.808502 O\n0.162316 0.189377 0.691498 O\n0.480314 0.623104 0.148389 O\n0.980314 0.376896 0.351611 O\n0.519686 0.376896 0.851611 O\n0.019686 0.623104 0.648389 O\n0.513653 0.071136 0.202724 O\n0.013653 0.928864 0.297276 O\n0.486347 0.928864 0.797276 O\n0.986347 0.071136 0.702724 O\n0.656148 0.627424 0.088619 O\n0.156148 0.372576 0.411381 O\n0.343852 0.372576 0.911381 O\n0.843852 0.627424 0.588619 O\n0.893817 0.190483 0.108753 O\n0.393817 0.809517 0.391247 O\n0.106183 0.809517 0.891247 O\n0.606183 0.190483 0.608753 O\n0.867217 0.521157 0.153832 O\n0.367217 0.478843 0.346168 O\n0.132783 0.478843 0.846168 O\n0.632783 0.521157 0.653832 O\n0.115821 0.397726 0.204583 O\n0.615821 0.602274 0.295417 O\n0.884179 0.602274 0.795417 O\n0.384179 0.397726 0.704583 O\n",
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],
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"volume_molar": 8.725748645998758,
"formula_full": "K4 Ce4 P16 O48",
"formula_reduced": "KCe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -560.82704245,
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"spacegroup": 14
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{
"id": "mp-3199",
"created_at": "2022-09-04T14:42:19.960737Z",
"structure_string": "Cu2 Se4 O10\n1.0\n2.651315 6.233149 0.000000\n-2.651315 6.233149 0.000000\n0.000000 2.790369 7.547743\nCu Se O\n2 4 10\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.228509 0.046016 0.676456 Se\n0.953984 0.771491 0.823544 Se\n0.771491 0.953984 0.323544 Se\n0.046016 0.228509 0.176456 Se\n0.399309 0.845711 0.512327 O\n0.154289 0.600691 0.987673 O\n0.600691 0.154289 0.487673 O\n0.845711 0.399309 0.012327 O\n0.406891 0.839186 0.851242 O\n0.160814 0.593109 0.648758 O\n0.085572 0.914428 0.250000 O\n0.914428 0.085572 0.750000 O\n0.839186 0.406891 0.351242 O\n0.593109 0.160814 0.148758 O\n",
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"elements": [
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"formula_full": "Cu2 Se4 O10",
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{
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"structure_string": "V4 Br20 N12\n1.0\n6.902717 0.000000 0.000000\n0.000000 10.401927 0.000000\n0.000000 0.000000 13.596021\nV Br N\n4 20 12\ndirect\n0.649080 0.250000 0.589604 V\n0.850920 0.250000 0.089604 V\n0.350920 0.750000 0.410396 V\n0.149080 0.750000 0.910396 V\n0.683938 0.483751 0.607933 Br\n0.816062 0.016249 0.107933 Br\n0.316062 0.983751 0.392067 Br\n0.183938 0.516249 0.892067 Br\n0.316062 0.516249 0.392067 Br\n0.183938 0.983751 0.892067 Br\n0.683938 0.016249 0.607933 Br\n0.816062 0.483751 0.107933 Br\n0.960697 0.250000 0.505475 Br\n0.539303 0.250000 0.005475 Br\n0.039303 0.750000 0.494525 Br\n0.460697 0.750000 0.994525 Br\n0.907118 0.250000 0.760297 Br\n0.592882 0.250000 0.260297 Br\n0.092882 0.750000 0.239703 Br\n0.407118 0.750000 0.739703 Br\n0.420669 0.250000 0.725708 Br\n0.079331 0.250000 0.225708 Br\n0.579331 0.750000 0.274292 Br\n0.920669 0.750000 0.774292 Br\n0.151053 0.500951 0.645727 N\n0.348947 0.999049 0.145727 N\n0.848947 0.000951 0.354273 N\n0.651053 0.499049 0.854273 N\n0.848947 0.499049 0.354273 N\n0.651053 0.000951 0.854273 N\n0.151053 0.999049 0.645727 N\n0.348947 0.500951 0.145727 N\n0.510999 0.250000 0.493593 N\n0.989001 0.250000 0.993593 N\n0.489001 0.750000 0.506407 N\n0.010999 0.750000 0.006407 N\n",
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],
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"formula_full": "V4 Br20 N12",
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{
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"created_at": "2022-09-04T14:42:21.076406Z",
"structure_string": "Mn6 Nb4 Zn2 O18\n1.0\n2.683183 -4.647409 0.000000\n2.683183 4.647409 0.000000\n0.000000 0.000000 14.534276\nMn Nb Zn O\n6 4 2 18\ndirect\n0.666667 0.333333 0.697589 Mn\n0.666667 0.333333 0.981307 Mn\n0.666667 0.333333 0.481307 Mn\n0.333333 0.666667 0.513474 Mn\n0.333333 0.666667 0.013474 Mn\n0.666667 0.333333 0.197589 Mn\n0.000000 0.000000 0.857907 Nb\n0.000000 0.000000 0.141135 Nb\n0.000000 0.000000 0.641135 Nb\n0.000000 0.000000 0.357907 Nb\n0.333333 0.666667 0.794346 Zn\n0.333333 0.666667 0.294346 Zn\n0.336431 0.309391 0.084916 O\n0.663722 0.689590 0.913900 O\n0.010108 0.286636 0.249697 O\n0.276528 0.989892 0.249697 O\n0.972960 0.663569 0.084916 O\n0.690609 0.663569 0.584916 O\n0.713364 0.989892 0.749697 O\n0.025868 0.336278 0.913900 O\n0.025868 0.689590 0.413900 O\n0.336431 0.027040 0.584916 O\n0.276528 0.286636 0.749697 O\n0.972960 0.309391 0.584916 O\n0.713364 0.723472 0.249697 O\n0.310410 0.974132 0.913900 O\n0.690609 0.027040 0.084916 O\n0.663722 0.974132 0.413900 O\n0.310410 0.336278 0.413900 O\n0.010108 0.723472 0.749697 O\n",
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"formula_full": "Mn6 Nb4 Zn2 O18",
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{
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