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{
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"results": [
{
"id": "mp-554605",
"created_at": "2022-09-04T14:46:35.239860Z",
"structure_string": "Rb6 Sb3 Cl9 F6\n1.0\n7.637213 0.000000 0.000000\n3.742026 6.665367 0.000000\n2.578685 0.010839 13.156024\nRb Sb Cl F\n6 3 9 6\ndirect\n0.305693 0.331652 0.089492 Rb\n0.435223 0.337480 0.693003 Rb\n0.101057 0.000134 0.683292 Rb\n0.694307 0.668348 0.910508 Rb\n0.564777 0.662520 0.306997 Rb\n0.898943 0.999866 0.316708 Rb\n0.200397 0.334789 0.398045 Sb\n0.799603 0.665211 0.601955 Sb\n0.000000 0.000000 0.000000 Sb\n0.284715 0.785749 0.116458 Cl\n0.185844 0.682015 0.498310 Cl\n0.814156 0.317985 0.501690 Cl\n0.854293 0.324837 0.115745 Cl\n0.258398 0.105803 0.882436 Cl\n0.715285 0.214251 0.883542 Cl\n0.500000 0.000000 0.500000 Cl\n0.741602 0.894197 0.117564 Cl\n0.145707 0.675163 0.884255 Cl\n0.562914 0.662780 0.695078 F\n0.769217 0.873745 0.693333 F\n0.017480 0.544651 0.308519 F\n0.982520 0.455349 0.691481 F\n0.230783 0.126255 0.306667 F\n0.437086 0.337220 0.304922 F\n",
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"formula_full": "Rb6 Sb3 Cl9 F6",
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"energy": -101.42811444,
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"spacegroup": 2
},
{
"id": "mp-1215608",
"created_at": "2022-09-04T14:46:35.241045Z",
"structure_string": "Zn2 Ga1 Cu1 Se4\n1.0\n13.229019 -2.039270 0.000000\n13.229019 2.039270 0.000000\n12.914663 0.000000 3.518103\nZn Ga Cu Se\n2 1 1 4\ndirect\n0.498419 0.498419 0.498419 Zn\n0.747310 0.747310 0.747310 Zn\n0.250008 0.250008 0.250008 Ga\n0.004695 0.004695 0.004695 Cu\n0.939536 0.939536 0.939536 Se\n0.187340 0.187340 0.187340 Se\n0.437259 0.437259 0.437259 Se\n0.685433 0.685433 0.685433 Se\n",
"nsites": 8,
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"elements": [
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"Ga",
"Cu",
"Se"
],
"chemical_system": "Cu-Ga-Se-Zn",
"density": 5.0731944654757095,
"density_atomic": 0.04214529233438779,
"volume": 189.81953990321537,
"volume_molar": 14.288999853694996,
"formula_full": "Zn2 Ga1 Cu1 Se4",
"formula_reduced": "Zn2GaCuSe4",
"formula_anonymous": "ABC2D4",
"energy": -29.62817886,
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"updated_at": "2021-11-28T01:37:35.983000Z",
"spacegroup": 160
},
{
"id": "mp-867143",
"created_at": "2022-09-04T14:46:35.270496Z",
"structure_string": "Sm2 Ga6\n1.0\n3.191166 -5.527261 0.000000\n3.191166 5.527261 0.000000\n0.000000 0.000000 4.598378\nSm Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.145365 0.290729 0.250000 Ga\n0.709271 0.854635 0.250000 Ga\n0.145365 0.854635 0.250000 Ga\n0.854635 0.709271 0.750000 Ga\n0.290729 0.145365 0.750000 Ga\n0.854635 0.145365 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ga-Sm",
"density": 7.360697783128211,
"density_atomic": 0.04931692092391608,
"volume": 162.2161288686704,
"volume_molar": 12.21110451986791,
"formula_full": "Sm2 Ga6",
"formula_reduced": "SmGa3",
"formula_anonymous": "AB3",
"energy": -32.11767751,
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"updated_at": "2021-11-28T01:37:34.157000Z",
"spacegroup": 194
},
{
"id": "mp-982724",
"created_at": "2022-09-04T14:46:35.947647Z",
"structure_string": "Ho1 Tm1 Tl2\n1.0\n0.000000 3.769829 3.769829\n3.769829 0.000000 3.769829\n3.769829 3.769829 0.000000\nHo Tm Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ho-Tl-Tm",
"density": 11.50872728761194,
"density_atomic": 0.03733060622891109,
"volume": 107.15068422602143,
"volume_molar": 16.131912573485316,
"formula_full": "Ho1 Tm1 Tl2",
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"formula_anonymous": "ABC2",
"energy": -15.01726526,
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"updated_at": "2021-11-28T01:37:39.530000Z",
"spacegroup": 225
},
{
"id": "mp-1245276",
"created_at": "2022-09-04T14:46:36.790197Z",
"structure_string": "Ba50 O50\n1.0\n13.166729 0.378604 -0.578403\n0.383682 13.928512 -0.792812\n-0.572490 -0.806671 14.292678\nBa O\n50 50\ndirect\n0.546081 0.743575 0.586594 Ba\n0.004680 0.652253 0.363142 Ba\n0.143738 0.875214 0.206151 Ba\n0.089076 0.214933 0.795964 Ba\n0.277684 0.951442 0.942564 Ba\n0.862932 0.835890 0.548487 Ba\n0.724655 0.687141 0.779988 Ba\n0.629204 0.834966 0.293062 Ba\n0.022624 0.784285 0.889117 Ba\n0.033865 0.122940 0.519411 Ba\n0.303152 0.293487 0.985080 Ba\n0.266112 0.258306 0.634351 Ba\n0.296508 0.757299 0.432751 Ba\n0.852263 0.976905 0.298753 Ba\n0.685465 0.306595 0.304100 Ba\n0.313502 0.288118 0.256457 Ba\n0.032331 0.116657 0.032450 Ba\n0.479669 0.484734 0.378504 Ba\n0.975881 0.274900 0.304861 Ba\n0.748447 0.123847 0.518879 Ba\n0.626602 0.442912 0.639370 Ba\n0.536084 0.087469 0.234874 Ba\n0.477659 0.977106 0.450610 Ba\n0.374146 0.550029 0.648743 Ba\n0.044757 0.387583 0.066776 Ba\n0.315089 0.974704 0.654530 Ba\n0.802310 0.964317 0.041197 Ba\n0.254213 0.626331 0.999475 Ba\n0.879856 0.358231 0.572364 Ba\n0.565196 0.950977 0.942721 Ba\n0.401331 0.793003 0.136755 Ba\n0.899728 0.750053 0.165805 Ba\n0.261663 0.061190 0.341741 Ba\n0.522806 0.484636 0.881298 Ba\n0.801464 0.475845 0.156170 Ba\n0.805913 0.221409 0.808251 Ba\n0.767314 0.978336 0.777289 Ba\n0.043590 0.975560 0.755281 Ba\n0.136859 0.473100 0.489891 Ba\n0.167586 0.727359 0.658460 Ba\n0.944298 0.606266 0.662448 Ba\n0.211698 0.552622 0.218746 Ba\n0.862178 0.491210 0.887876 Ba\n0.521585 0.464724 0.126187 Ba\n0.651133 0.232770 0.029712 Ba\n0.403385 0.744975 0.821208 Ba\n0.478366 0.169209 0.796900 Ba\n0.166365 0.474212 0.811905 Ba\n0.729081 0.563777 0.450863 Ba\n0.503057 0.244246 0.521610 Ba\n0.765464 0.849605 0.888593 O\n0.382230 0.600501 0.143121 O\n0.661159 0.127640 0.861028 O\n0.521601 0.797656 0.426997 O\n0.214706 0.813096 0.058280 O\n0.524381 0.574407 0.530881 O\n0.908779 0.060743 0.874686 O\n0.691534 0.485075 0.993918 O\n0.663232 0.495419 0.275722 O\n0.152128 0.654596 0.483587 O\n0.977506 0.795626 0.697030 O\n0.723146 0.264362 0.647662 O\n0.183139 0.841534 0.821275 O\n0.406115 0.171930 0.370309 O\n0.201909 0.456220 0.020889 O\n0.421260 0.373286 0.627279 O\n0.804479 0.506203 0.717486 O\n0.488828 0.327281 0.959023 O\n0.448828 0.830216 0.983262 O\n0.286346 0.938983 0.456875 O\n0.419341 0.005165 0.831666 O\n0.752137 0.861228 0.167150 O\n0.859998 0.013945 0.617207 O\n0.336568 0.577503 0.845358 O\n0.351136 0.773189 0.629971 O\n0.093681 0.144298 0.359389 O\n0.861785 0.216169 0.426023 O\n0.500162 0.311613 0.209648 O\n0.549579 0.619689 0.763029 O\n0.991730 0.529725 0.200502 O\n0.148249 0.077428 0.663556 O\n0.750806 0.712922 0.603767 O\n0.153024 0.249952 0.125928 O\n0.427303 0.117718 0.614425 O\n0.953411 0.329619 0.895374 O\n0.823332 0.297377 0.174263 O\n0.281946 0.448254 0.352576 O\n0.924438 0.511937 0.484029 O\n0.148494 0.091408 0.914525 O\n0.630810 0.070955 0.083568 O\n0.664964 0.010093 0.365377 O\n0.255120 0.295024 0.809390 O\n0.005483 0.607837 0.855140 O\n0.145935 0.723380 0.273176 O\n0.881738 0.807430 0.351537 O\n0.062535 0.293071 0.606904 O\n0.436820 0.942904 0.255097 O\n0.167180 0.538540 0.656427 O\n0.637382 0.387023 0.462939 O\n0.966565 0.918022 0.143320 O\n",
"nsites": 100,
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"elements": [
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"O"
],
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"density": 4.884183232291755,
"density_atomic": 0.03836682910791268,
"volume": 2606.418156651269,
"volume_molar": 15.696217018773671,
"formula_full": "Ba50 O50",
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"updated_at": "2021-11-28T01:37:39.324000Z",
"spacegroup": 1
},
{
"id": "mp-1195555",
"created_at": "2022-09-04T14:46:34.987911Z",
"structure_string": "K10 Mo8 O28 F2\n1.0\n5.454920 9.112312 0.000000\n-5.454920 9.112312 0.000000\n0.000000 1.207396 8.548420\nK Mo O F\n10 8 28 2\ndirect\n0.323030 0.117427 0.909145 K\n0.882573 0.676970 0.590855 K\n0.676970 0.882573 0.090855 K\n0.117427 0.323030 0.409145 K\n0.058999 0.941001 0.750000 K\n0.941001 0.058999 0.250000 K\n0.681943 0.545942 0.227867 K\n0.454058 0.318057 0.272133 K\n0.318057 0.454058 0.772133 K\n0.545942 0.681943 0.727867 K\n0.368607 0.933267 0.396228 Mo\n0.066733 0.631393 0.103772 Mo\n0.631393 0.066733 0.603772 Mo\n0.933267 0.368607 0.896228 Mo\n0.206716 0.698146 0.428850 Mo\n0.301854 0.793284 0.071150 Mo\n0.793284 0.301854 0.571150 Mo\n0.698146 0.206716 0.928850 Mo\n0.249034 0.873502 0.308698 O\n0.126498 0.750966 0.191302 O\n0.750966 0.126498 0.691302 O\n0.873502 0.249034 0.808698 O\n0.322756 0.679194 0.570911 O\n0.320806 0.677244 0.929089 O\n0.677244 0.320806 0.429089 O\n0.679194 0.322756 0.070911 O\n0.035063 0.821895 0.505260 O\n0.178105 0.964937 0.994740 O\n0.964937 0.178105 0.494740 O\n0.821895 0.035063 0.005260 O\n0.196949 0.533342 0.450267 O\n0.466658 0.803051 0.049733 O\n0.803051 0.466658 0.549733 O\n0.533342 0.196949 0.950267 O\n0.363510 0.084870 0.277742 O\n0.915130 0.636490 0.222258 O\n0.636490 0.915130 0.722258 O\n0.084870 0.363510 0.777742 O\n0.548902 0.796711 0.400286 O\n0.203289 0.451098 0.099714 O\n0.451098 0.203289 0.599714 O\n0.796711 0.548902 0.900286 O\n0.303254 0.984101 0.588982 O\n0.015899 0.696746 0.911018 O\n0.696746 0.015899 0.411018 O\n0.984101 0.303254 0.088982 O\n0.392257 0.607743 0.250000 F\n0.607743 0.392257 0.750000 F\n",
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"spacegroup": 15
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{
"id": "mp-772223",
"created_at": "2022-09-04T14:46:34.999098Z",
"structure_string": "Na12 Fe4 B8 O24\n1.0\n9.571733 0.000000 0.000000\n0.000000 5.551744 0.000000\n0.000000 4.833245 10.463685\nNa Fe B O\n12 4 8 24\ndirect\n0.967872 0.500901 0.344718 Na\n0.660393 0.460240 0.375099 Na\n0.988683 0.924431 0.887741 Na\n0.160393 0.539760 0.124901 Na\n0.488683 0.075569 0.612259 Na\n0.467872 0.499099 0.155282 Na\n0.532128 0.500901 0.844718 Na\n0.511317 0.924431 0.387741 Na\n0.839607 0.460240 0.875099 Na\n0.011317 0.075569 0.112259 Na\n0.339607 0.539760 0.624901 Na\n0.032128 0.499099 0.655282 Na\n0.320963 0.979970 0.874827 Fe\n0.820963 0.020030 0.625173 Fe\n0.179037 0.979970 0.374827 Fe\n0.679037 0.020030 0.125173 Fe\n0.311812 0.448995 0.381983 B\n0.652633 0.977413 0.867561 B\n0.811812 0.551005 0.118017 B\n0.152633 0.022587 0.632439 B\n0.847367 0.977413 0.367561 B\n0.188188 0.448995 0.881983 B\n0.347367 0.022587 0.132439 B\n0.688188 0.551005 0.618017 B\n0.324582 0.866831 0.066839 O\n0.696525 0.325917 0.592246 O\n0.936186 0.675042 0.113389 O\n0.263197 0.111599 0.682115 O\n0.688300 0.645511 0.150297 O\n0.015413 0.089487 0.652515 O\n0.188300 0.354489 0.349703 O\n0.515413 0.910513 0.847485 O\n0.763197 0.888401 0.817885 O\n0.436186 0.324958 0.386611 O\n0.824582 0.133169 0.433161 O\n0.196525 0.674083 0.907754 O\n0.803475 0.325917 0.092246 O\n0.175418 0.866831 0.566839 O\n0.563814 0.675042 0.613389 O\n0.236803 0.111599 0.182115 O\n0.484587 0.089487 0.152515 O\n0.811700 0.645511 0.650297 O\n0.984587 0.910513 0.347485 O\n0.311700 0.354489 0.849703 O\n0.736803 0.888401 0.317885 O\n0.063814 0.324958 0.886611 O\n0.303475 0.674083 0.407754 O\n0.675418 0.133169 0.933161 O\n",
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{
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