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{
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"results": [
{
"id": "mp-1203106",
"created_at": "2022-09-04T14:45:57.725002Z",
"structure_string": "Ga14 Sb14 Te16 Cl52\n1.0\n-11.059774 0.000000 0.000000\n-0.388751 -16.038855 0.000000\n2.079963 7.190916 17.896630\nGa Sb Te Cl\n14 14 16 52\ndirect\n0.777723 0.137397 0.599615 Ga\n0.222277 0.862603 0.400385 Ga\n0.301573 0.693334 0.939367 Ga\n0.698427 0.306666 0.060633 Ga\n0.198233 0.026722 0.159071 Ga\n0.801767 0.973278 0.840929 Ga\n0.787702 0.477455 0.871242 Ga\n0.212298 0.522545 0.128758 Ga\n0.810943 0.636605 0.759939 Ga\n0.189057 0.363395 0.240061 Ga\n0.081452 0.342807 0.547719 Ga\n0.918548 0.657193 0.452281 Ga\n0.438186 0.337721 0.547452 Ga\n0.561814 0.662279 0.452548 Ga\n0.275653 0.037691 0.765851 Sb\n0.724347 0.962309 0.234149 Sb\n0.118920 0.809698 0.788480 Sb\n0.881080 0.190302 0.211520 Sb\n0.253242 0.788803 0.592513 Sb\n0.746758 0.211197 0.407487 Sb\n0.484093 0.824411 0.781595 Sb\n0.515907 0.175589 0.218405 Sb\n0.482754 0.261021 0.768674 Sb\n0.517246 0.738979 0.231326 Sb\n0.317642 0.277758 0.952242 Sb\n0.682358 0.722242 0.047758 Sb\n0.108785 0.271206 0.763811 Sb\n0.891215 0.728794 0.236189 Sb\n0.312193 0.943896 0.873249 Te\n0.687807 0.056104 0.126751 Te\n0.292609 0.691757 0.694364 Te\n0.707391 0.308243 0.305636 Te\n0.063602 0.886287 0.678613 Te\n0.936398 0.113713 0.321387 Te\n0.458476 0.910431 0.673622 Te\n0.541524 0.089569 0.326378 Te\n0.486802 0.152051 0.860955 Te\n0.513198 0.847949 0.139045 Te\n0.313460 0.386136 0.861381 Te\n0.686540 0.613864 0.138619 Te\n0.281981 0.167748 0.668636 Te\n0.718019 0.832252 0.331364 Te\n0.102393 0.179858 0.867762 Te\n0.897607 0.820142 0.132238 Te\n0.774982 0.057821 0.477425 Cl\n0.225018 0.942179 0.522575 Cl\n0.617598 0.096212 0.639047 Cl\n0.382402 0.903788 0.360953 Cl\n0.949195 0.101840 0.654156 Cl\n0.050805 0.898160 0.345844 Cl\n0.775970 0.280236 0.621363 Cl\n0.224030 0.719764 0.378637 Cl\n0.173057 0.799247 0.985848 Cl\n0.826943 0.200753 0.014152 Cl\n0.380798 0.624960 0.012949 Cl\n0.619202 0.375040 0.987051 Cl\n0.215770 0.597819 0.832946 Cl\n0.784230 0.402181 0.167054 Cl\n0.464191 0.756511 0.916010 Cl\n0.535809 0.243489 0.083990 Cl\n0.224703 0.150470 0.260574 Cl\n0.775297 0.849530 0.739426 Cl\n0.339731 0.028637 0.087214 Cl\n0.660269 0.971363 0.912786 Cl\n0.212899 0.912780 0.194184 Cl\n0.787101 0.087220 0.805816 Cl\n0.015950 0.026979 0.099684 Cl\n0.984050 0.973021 0.900316 Cl\n0.863577 0.498875 0.772108 Cl\n0.136423 0.501125 0.227892 Cl\n0.826211 0.335988 0.846043 Cl\n0.173789 0.664012 0.153957 Cl\n0.888400 0.568707 0.974569 Cl\n0.111600 0.431293 0.025431 Cl\n0.597341 0.512438 0.866402 Cl\n0.402659 0.487562 0.133598 Cl\n0.946870 0.639436 0.686635 Cl\n0.053130 0.360564 0.313365 Cl\n0.831891 0.735134 0.873150 Cl\n0.168109 0.264866 0.126850 Cl\n0.627890 0.620058 0.702929 Cl\n0.372110 0.379942 0.297071 Cl\n0.249523 0.376664 0.498071 Cl\n0.750477 0.623336 0.501929 Cl\n0.119252 0.414884 0.667734 Cl\n0.880748 0.585116 0.332266 Cl\n0.927301 0.392638 0.494969 Cl\n0.072699 0.607362 0.505031 Cl\n0.072075 0.198116 0.516830 Cl\n0.927925 0.801884 0.483170 Cl\n0.452552 0.406858 0.668036 Cl\n0.547448 0.593142 0.331964 Cl\n0.564002 0.385300 0.490512 Cl\n0.435998 0.614700 0.509488 Cl\n0.434675 0.192473 0.511718 Cl\n0.565325 0.807527 0.488282 Cl\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Sb-Te",
"density": 3.4344221702930406,
"density_atomic": 0.030239900644632122,
"volume": 3174.613604990165,
"volume_molar": 19.91455207068939,
"formula_full": "Ga14 Sb14 Te16 Cl52",
"formula_reduced": "Ga7Sb7(Te4Cl13)2",
"formula_anonymous": "A7B7C8D26",
"energy": -363.52454523,
"energy_per_atom": -3.7867140128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -324.84454523,
"band_gap": 1.4002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3300519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.409000Z",
"spacegroup": 2
},
{
"id": "mp-770516",
"created_at": "2022-09-04T14:45:57.726168Z",
"structure_string": "Tb8 W12 O48\n1.0\n10.322688 0.000000 0.000000\n0.000000 10.197607 0.000000\n0.000000 10.096285 14.207056\nTb W O\n8 12 48\ndirect\n0.970574 0.133402 0.118296 Tb\n0.033657 0.637391 0.618005 Tb\n0.533657 0.362609 0.881995 Tb\n0.470574 0.866598 0.381704 Tb\n0.529426 0.133402 0.618296 Tb\n0.466343 0.637391 0.118005 Tb\n0.966343 0.362609 0.381995 Tb\n0.029426 0.866598 0.881704 Tb\n0.748906 0.974202 0.499925 W\n0.619010 0.252882 0.143233 W\n0.880561 0.535083 0.857384 W\n0.380561 0.464917 0.642616 W\n0.119010 0.747118 0.356767 W\n0.248906 0.025798 0.000075 W\n0.751094 0.974202 0.999925 W\n0.880990 0.252882 0.643233 W\n0.619439 0.535083 0.357384 W\n0.119439 0.464917 0.142616 W\n0.380990 0.747118 0.856767 W\n0.251094 0.025798 0.500075 W\n0.096972 0.299134 0.132825 O\n0.342798 0.003940 0.419418 O\n0.174799 0.835429 0.587826 O\n0.411381 0.566312 0.862789 O\n0.872873 0.821857 0.564290 O\n0.790040 0.201341 0.164755 O\n0.711370 0.523822 0.833460 O\n0.641883 0.916377 0.442238 O\n0.980829 0.565853 0.762788 O\n0.523260 0.087263 0.236895 O\n0.575665 0.287426 0.032155 O\n0.927077 0.349684 0.966996 O\n0.427077 0.650316 0.533004 O\n0.075665 0.712574 0.467845 O\n0.023260 0.912737 0.263105 O\n0.480829 0.434147 0.737212 O\n0.141883 0.083623 0.057762 O\n0.211370 0.476178 0.666540 O\n0.290040 0.798659 0.335245 O\n0.372873 0.178143 0.935710 O\n0.842798 0.996060 0.080582 O\n0.911381 0.433688 0.637211 O\n0.674799 0.164571 0.912174 O\n0.596972 0.700866 0.367175 O\n0.403028 0.299134 0.632825 O\n0.325201 0.835429 0.087826 O\n0.088619 0.566312 0.362789 O\n0.157202 0.003940 0.919418 O\n0.627127 0.821857 0.064290 O\n0.709960 0.201341 0.664755 O\n0.788630 0.523822 0.333460 O\n0.858117 0.916377 0.942238 O\n0.519171 0.565853 0.262788 O\n0.976740 0.087263 0.736895 O\n0.924335 0.287426 0.532155 O\n0.572923 0.349684 0.466996 O\n0.072923 0.650316 0.033004 O\n0.424335 0.712574 0.967845 O\n0.476740 0.912737 0.763105 O\n0.019171 0.434147 0.237212 O\n0.358117 0.083623 0.557762 O\n0.288630 0.476178 0.166540 O\n0.209960 0.798659 0.835245 O\n0.127127 0.178143 0.435710 O\n0.588619 0.433688 0.137211 O\n0.825201 0.164571 0.412174 O\n0.657202 0.996060 0.580582 O\n0.903028 0.700866 0.867175 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"W",
"O"
],
"chemical_system": "O-Tb-W",
"density": 4.713875116739462,
"density_atomic": 0.04546882677743324,
"volume": 1495.530120732063,
"volume_molar": 13.244548379218058,
"formula_full": "Tb8 W12 O48",
"formula_reduced": "Tb2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -617.9011412899999,
"energy_per_atom": -9.086781489558822,
"energy_above_hull": null,
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"energy_uncorrected": -531.66914129,
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"total_magnetization": 0.0203929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.612000Z",
"spacegroup": 14
},
{
"id": "mp-13610",
"created_at": "2022-09-04T14:45:57.914474Z",
"structure_string": "Zn1 Pb1 F6\n1.0\n5.061256 -2.688928 0.000000\n5.061256 2.688928 0.000000\n3.632691 0.000000 4.432854\nZn Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Pb\n0.245084 0.626044 0.882538 F\n0.626044 0.882538 0.245084 F\n0.117462 0.754916 0.373956 F\n0.373956 0.117462 0.754916 F\n0.754916 0.373956 0.117462 F\n0.882538 0.245084 0.626044 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Zn",
"density": 5.320585092093119,
"density_atomic": 0.06630390170273721,
"volume": 120.65654953258561,
"volume_molar": 9.082634061264285,
"formula_full": "Zn1 Pb1 F6",
"formula_reduced": "ZnPbF6",
"formula_anonymous": "ABC6",
"energy": -35.6253621,
"energy_per_atom": -4.4531702625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -32.8533621,
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"total_magnetization": 1.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.610000Z",
"spacegroup": 148
},
{
"id": "mp-1094261",
"created_at": "2022-09-04T14:45:58.381967Z",
"structure_string": "Zr4 Sn4\n1.0\n3.136689 0.000000 0.000000\n0.000000 5.114582 0.000000\n0.000000 0.000000 12.426056\nZr Sn\n4 4\ndirect\n0.000000 0.000000 0.537177 Zr\n0.500000 0.000000 0.293685 Zr\n0.000000 0.500000 0.706315 Zr\n0.500000 0.500000 0.462823 Zr\n0.000000 0.000000 0.066684 Sn\n0.500000 0.000000 0.759064 Sn\n0.000000 0.500000 0.240936 Sn\n0.500000 0.500000 0.933316 Sn\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.994826653746834,
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"volume": 199.34939100792272,
"volume_molar": 15.00637616337486,
"formula_full": "Zr4 Sn4",
"formula_reduced": "ZrSn",
"formula_anonymous": "AB",
"energy": -51.21051285,
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"updated_at": "2021-11-28T01:37:14.616000Z",
"spacegroup": 59
},
{
"id": "mp-773438",
"created_at": "2022-09-04T14:45:58.467591Z",
"structure_string": "Li10 Cu2 P4 O16\n1.0\n5.327938 0.000000 0.000000\n-0.014595 6.215809 0.000000\n-0.024110 -0.006512 9.953840\nLi Cu P O\n10 2 4 16\ndirect\n0.155633 0.000434 0.744364 Li\n0.155408 0.000041 0.246356 Li\n0.327568 0.754990 0.495395 Li\n0.327130 0.749999 0.996992 Li\n0.672531 0.747351 0.246051 Li\n0.673601 0.746167 0.744341 Li\n0.844510 0.500201 0.494686 Li\n0.673620 0.254087 0.743692 Li\n0.674044 0.252384 0.246374 Li\n0.326974 0.246798 0.494635 Li\n0.825841 0.499990 0.999275 Cu\n0.330430 0.247743 0.000973 Cu\n0.826444 0.994950 0.998833 P\n0.824839 0.999805 0.499724 P\n0.176092 0.502017 0.255283 P\n0.177326 0.503459 0.743281 P\n0.819386 0.999877 0.656314 O\n0.102154 0.000152 0.449379 O\n0.820108 0.999908 0.155138 O\n0.100584 0.984269 0.946330 O\n0.687211 0.794257 0.446503 O\n0.676263 0.796582 0.945218 O\n0.311184 0.705508 0.198751 O\n0.314357 0.708965 0.690852 O\n0.186904 0.510670 0.900168 O\n0.898935 0.501276 0.695065 O\n0.183673 0.503808 0.410957 O\n0.895348 0.499968 0.209349 O\n0.312946 0.295786 0.693672 O\n0.312271 0.292080 0.207699 O\n0.687845 0.205614 0.447194 O\n0.698839 0.200864 0.939747 O\n",
"nsites": 32,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.9034619113927764,
"density_atomic": 0.09707390478911834,
"volume": 329.64574845851973,
"volume_molar": 6.203665931727372,
"formula_full": "Li10 Cu2 P4 O16",
"formula_reduced": "Li5Cu(PO4)2",
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"energy": -208.85311483,
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"updated_at": "2021-11-28T01:37:10.468000Z",
"spacegroup": 1
},
{
"id": "mp-1028358",
"created_at": "2022-09-04T14:45:58.632537Z",
"structure_string": "Mg14 Ni1 Mo1\n1.0\n6.246240 0.023334 0.000000\n-3.102912 5.374401 0.000000\n0.000000 0.000000 9.772631\nMg Ni Mo\n14 1 1\ndirect\n0.170360 0.335179 0.625000 Mg\n0.172250 0.836125 0.625000 Mg\n0.669587 0.339271 0.125000 Mg\n0.664677 0.330781 0.625000 Mg\n0.669587 0.830316 0.125000 Mg\n0.664677 0.833895 0.625000 Mg\n0.322804 0.162029 0.353962 Mg\n0.322804 0.162029 0.896038 Mg\n0.322804 0.660777 0.353962 Mg\n0.322804 0.660777 0.896038 Mg\n0.849028 0.174515 0.362202 Mg\n0.849028 0.174515 0.887798 Mg\n0.844630 0.672316 0.371466 Mg\n0.844630 0.672316 0.878534 Mg\n0.160087 0.330043 0.125000 Ni\n0.150239 0.825119 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"Mo"
],
"chemical_system": "Mg-Mo-Ni",
"density": 2.499617876274967,
"density_atomic": 0.04866582271155827,
"volume": 328.77282471585454,
"volume_molar": 12.37447642813552,
"formula_full": "Mg14 Ni1 Mo1",
"formula_reduced": "Mg14NiMo",
"formula_anonymous": "ABC14",
"energy": -37.10645108,
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"updated_at": "2021-11-28T01:37:09.878000Z",
"spacegroup": 38
},
{
"id": "mp-753900",
"created_at": "2022-09-04T14:45:57.662092Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.944129 4.301165 -0.014413\n-2.944130 4.301165 0.014410\n-2.978882 -0.000002 8.884114\nLi Mn O F\n8 4 8 4\ndirect\n0.108693 0.648421 0.727814 Li\n0.351579 0.891307 0.227814 Li\n0.069864 0.213543 0.610305 Li\n0.207773 0.046588 0.910519 Li\n0.786458 0.930136 0.110305 Li\n0.953413 0.792226 0.410519 Li\n0.629366 0.128416 0.744051 Li\n0.871585 0.370635 0.244051 Li\n0.707347 0.542421 0.914679 Mn\n0.542573 0.703936 0.590135 Mn\n0.457572 0.292653 0.414677 Mn\n0.296055 0.457433 0.090149 Mn\n0.384445 0.847036 0.758303 O\n0.740738 0.952298 0.572037 O\n0.328555 0.468133 0.573054 O\n0.152966 0.615554 0.258303 O\n0.870714 0.398539 0.757608 O\n0.047702 0.259263 0.072036 O\n0.531869 0.671446 0.073054 O\n0.601462 0.129285 0.257608 O\n0.471211 0.259414 0.922243 F\n0.960434 0.812964 0.919247 F\n0.740588 0.528790 0.422242 F\n0.187036 0.039565 0.419246 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.5428657696339076,
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"volume": 224.63309018807973,
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"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -156.9044873,
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"updated_at": "2021-11-28T01:37:14.120000Z",
"spacegroup": 9
},
{
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