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{
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"results": [
{
"id": "mp-1194909",
"created_at": "2022-09-04T14:43:48.025359Z",
"structure_string": "Al4 Sb8 Se8 Cl16\n1.0\n9.427942 0.000000 0.000000\n3.424122 11.068467 0.000000\n2.447759 3.921540 10.995896\nAl Sb Se Cl\n4 8 8 16\ndirect\n0.811882 0.318177 0.543308 Al\n0.188118 0.681823 0.456692 Al\n0.892468 0.816082 0.022735 Al\n0.107532 0.183918 0.977265 Al\n0.345177 0.987663 0.428954 Sb\n0.654823 0.012337 0.571046 Sb\n0.559863 0.629852 0.665812 Sb\n0.440137 0.370148 0.334188 Sb\n0.564538 0.853222 0.823995 Sb\n0.435462 0.146778 0.176005 Sb\n0.705810 0.441087 0.005890 Sb\n0.294190 0.558913 0.994110 Sb\n0.622790 0.851320 0.467212 Se\n0.377210 0.148680 0.532788 Se\n0.349422 0.784029 0.763979 Se\n0.650578 0.215971 0.236021 Se\n0.759922 0.652680 0.778945 Se\n0.240078 0.347320 0.221055 Se\n0.511291 0.401316 0.901709 Se\n0.488709 0.598684 0.098291 Se\n0.735875 0.445929 0.370510 Cl\n0.264125 0.554071 0.629490 Cl\n0.623990 0.243826 0.656387 Cl\n0.376010 0.756174 0.343613 Cl\n0.875283 0.424952 0.630758 Cl\n0.124717 0.575048 0.369242 Cl\n0.989662 0.161768 0.519860 Cl\n0.010338 0.838232 0.480140 Cl\n0.892343 0.616690 0.070431 Cl\n0.107657 0.383310 0.929569 Cl\n0.875269 0.906543 0.828969 Cl\n0.124731 0.093457 0.171031 Cl\n0.105681 0.819424 0.058598 Cl\n0.894319 0.180576 0.941402 Cl\n0.705226 0.902767 0.124935 Cl\n0.294774 0.097233 0.875065 Cl\n",
"nsites": 36,
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"elements": [
"Al",
"Sb",
"Se",
"Cl"
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"chemical_system": "Al-Cl-Sb-Se",
"density": 3.300858028329444,
"density_atomic": 0.031373827218132914,
"volume": 1147.4532497964842,
"volume_molar": 19.194791627205195,
"formula_full": "Al4 Sb8 Se8 Cl16",
"formula_reduced": "AlSb2(SeCl2)2",
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"energy": -152.40656493,
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"band_gap": 1.122,
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"updated_at": "2021-11-28T01:36:14.107000Z",
"spacegroup": 2
},
{
"id": "mp-3385",
"created_at": "2022-09-04T14:43:48.282745Z",
"structure_string": "Sr1 P2 Pd2\n1.0\n-2.139840 2.139840 4.911303\n2.139840 -2.139840 4.911303\n2.139840 2.139840 -4.911303\nSr P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.614323 0.614323 0.000000 P\n0.385677 0.385677 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
"Sr",
"P",
"Pd"
],
"chemical_system": "P-Pd-Sr",
"density": 6.6900132843545945,
"density_atomic": 0.05558411322963596,
"volume": 89.95376033693984,
"volume_molar": 10.834284132807133,
"formula_full": "Sr1 P2 Pd2",
"formula_reduced": "Sr(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -27.00696523,
"energy_per_atom": -5.401393046,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -27.00696523,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.697000Z",
"spacegroup": 139
},
{
"id": "mp-1079607",
"created_at": "2022-09-04T14:43:48.575896Z",
"structure_string": "Li2 La2 Sn4\n1.0\n2.308542 -9.632370 0.000000\n2.308542 9.632370 0.000000\n0.000000 0.000000 4.573929\nLi La Sn\n2 2 4\ndirect\n0.676838 0.323162 0.250000 Li\n0.323162 0.676838 0.750000 Li\n0.894568 0.105432 0.250000 La\n0.105432 0.894569 0.750000 La\n0.544056 0.455944 0.250000 Sn\n0.455944 0.544056 0.750000 Sn\n0.248591 0.751409 0.250000 Sn\n0.751409 0.248591 0.750000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"La",
"Sn"
],
"chemical_system": "La-Li-Sn",
"density": 6.257337337082507,
"density_atomic": 0.039327798478939954,
"volume": 203.41845486937189,
"volume_molar": 15.312682105063312,
"formula_full": "Li2 La2 Sn4",
"formula_reduced": "LiLaSn2",
"formula_anonymous": "ABC2",
"energy": -34.80406409,
"energy_per_atom": -4.35050801125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.80406409,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0029539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.543000Z",
"spacegroup": 63
},
{
"id": "mp-772959",
"created_at": "2022-09-04T14:43:47.816724Z",
"structure_string": "Er8 P16 O52\n1.0\n9.733016 0.000000 0.000000\n0.000000 8.690879 0.000000\n0.000000 3.671622 13.543381\nEr P O\n8 16 52\ndirect\n0.999169 0.715454 0.989646 Er\n0.995888 0.786804 0.512244 Er\n0.500831 0.715454 0.489646 Er\n0.504112 0.786804 0.012244 Er\n0.495888 0.213196 0.987756 Er\n0.499169 0.284546 0.510354 Er\n0.004112 0.213196 0.487756 Er\n0.000831 0.284546 0.010354 Er\n0.719228 0.969710 0.595201 P\n0.754722 0.885569 0.814188 P\n0.268599 0.763674 0.683978 P\n0.780772 0.969710 0.095201 P\n0.745278 0.885569 0.314188 P\n0.281066 0.540384 0.901411 P\n0.231401 0.763674 0.183978 P\n0.781066 0.459616 0.598589 P\n0.218934 0.540384 0.401411 P\n0.768599 0.236326 0.816022 P\n0.718934 0.459616 0.098589 P\n0.254722 0.114431 0.685812 P\n0.219228 0.030290 0.904799 P\n0.731401 0.236326 0.316022 P\n0.245278 0.114431 0.185812 P\n0.280772 0.030290 0.404799 P\n0.309322 0.931635 0.706740 O\n0.152347 0.873911 0.901997 O\n0.871050 0.988690 0.559315 O\n0.624410 0.860996 0.873514 O\n0.722526 0.860983 0.707974 O\n0.637273 0.875268 0.538232 O\n0.872098 0.774400 0.854869 O\n0.190678 0.931635 0.206740 O\n0.347653 0.873911 0.401997 O\n0.628950 0.988690 0.059315 O\n0.367811 0.637003 0.954565 O\n0.125368 0.771794 0.643000 O\n0.875590 0.860996 0.373514 O\n0.777474 0.860983 0.207974 O\n0.381089 0.719147 0.622553 O\n0.270568 0.637442 0.787453 O\n0.862727 0.875268 0.038232 O\n0.846893 0.618127 0.597893 O\n0.129564 0.518328 0.940689 O\n0.627902 0.774400 0.354869 O\n0.132189 0.637003 0.454565 O\n0.374632 0.771794 0.143000 O\n0.118911 0.719147 0.122553 O\n0.229432 0.637442 0.287453 O\n0.629564 0.481672 0.559311 O\n0.346893 0.381873 0.902107 O\n0.653107 0.618127 0.097893 O\n0.370436 0.518328 0.440689 O\n0.770568 0.362558 0.712547 O\n0.881089 0.280853 0.877447 O\n0.625368 0.228206 0.857000 O\n0.867811 0.362997 0.545435 O\n0.372098 0.225600 0.645131 O\n0.870436 0.481672 0.059311 O\n0.153107 0.381873 0.402107 O\n0.137273 0.124732 0.961768 O\n0.729432 0.362558 0.212547 O\n0.618911 0.280853 0.377447 O\n0.222526 0.139017 0.792026 O\n0.124410 0.139004 0.626486 O\n0.874632 0.228206 0.357000 O\n0.632189 0.362997 0.045435 O\n0.371050 0.011310 0.940685 O\n0.652347 0.126089 0.598003 O\n0.809322 0.068365 0.793260 O\n0.127902 0.225600 0.145131 O\n0.362727 0.124732 0.461768 O\n0.277474 0.139017 0.292026 O\n0.375590 0.139004 0.126486 O\n0.128950 0.011310 0.440685 O\n0.847653 0.126089 0.098003 O\n0.690678 0.068365 0.293260 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Er",
"P",
"O"
],
"chemical_system": "Er-O-P",
"density": 3.8637521561982116,
"density_atomic": 0.06633998292492162,
"volume": 1145.6138010468112,
"volume_molar": 9.077694166450701,
"formula_full": "Er8 P16 O52",
"formula_reduced": "Er2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -620.09375733,
"energy_per_atom": -8.159128385921052,
"energy_above_hull": null,
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"energy_uncorrected": -584.36975733,
"band_gap": 5.477,
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"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.841000Z",
"spacegroup": 14
},
{
"id": "mp-1206237",
"created_at": "2022-09-04T14:43:48.165737Z",
"structure_string": "Ba2 Ag1 I1 O6\n1.0\n0.000000 4.285019 4.285019\n4.285019 0.000000 4.285019\n4.285019 4.285019 0.000000\nBa Ag I O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 I\n0.775526 0.224474 0.224474 O\n0.224474 0.775526 0.775526 O\n0.224474 0.775526 0.224474 O\n0.775526 0.224474 0.775526 O\n0.224474 0.224474 0.775526 O\n0.775526 0.775526 0.224474 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-Ba-I-O",
"density": 6.3888076361701,
"density_atomic": 0.06354944301490707,
"volume": 157.35779143893134,
"volume_molar": 9.476307697279674,
"formula_full": "Ba2 Ag1 I1 O6",
"formula_reduced": "Ba2AgIO6",
"formula_anonymous": "ABC2D6",
"energy": -56.65915748,
"energy_per_atom": -5.665915748,
"energy_above_hull": null,
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"energy_uncorrected": -52.53715747999999,
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"updated_at": "2021-11-28T01:36:21.266000Z",
"spacegroup": 225
},
{
"id": "mp-569751",
"created_at": "2022-09-04T14:43:48.281613Z",
"structure_string": "Al8 P8 H64 C16 Cl32\n1.0\n11.676341 0.000000 0.000000\n0.000000 12.795285 0.000000\n0.000000 0.009840 14.870625\nAl P H C Cl\n8 8 64 16 32\ndirect\n0.214548 0.033318 0.127701 Al\n0.285452 0.533318 0.127701 Al\n0.260697 0.082856 0.624966 Al\n0.239303 0.582856 0.624966 Al\n0.785452 0.966682 0.872299 Al\n0.739303 0.917144 0.375034 Al\n0.714548 0.466682 0.872299 Al\n0.760697 0.417144 0.375034 Al\n0.639092 0.648236 0.607933 P\n0.360908 0.351764 0.392067 P\n0.354796 0.342709 0.859049 P\n0.860908 0.148236 0.607933 P\n0.854796 0.157291 0.140951 P\n0.645204 0.657291 0.140951 P\n0.139092 0.851764 0.392067 P\n0.145204 0.842709 0.859049 P\n0.156591 0.295811 0.856335 H\n0.677271 0.065312 0.138576 H\n0.197396 0.368143 0.296551 H\n0.310970 0.952646 0.392951 H\n0.839001 0.684325 0.595134 H\n0.995197 0.717958 0.877140 H\n0.822729 0.565312 0.138576 H\n0.343409 0.795811 0.856335 H\n0.133064 0.849417 0.765097 H\n0.082580 0.926504 0.895559 H\n0.189030 0.452646 0.392951 H\n0.907319 0.283291 0.029198 H\n0.177271 0.434688 0.861424 H\n0.803074 0.643679 0.039320 H\n0.322729 0.934688 0.861424 H\n0.196926 0.356321 0.960680 H\n0.642617 0.833987 0.609234 H\n0.004803 0.282042 0.122860 H\n0.142617 0.666013 0.390766 H\n0.572973 0.570051 0.649662 H\n0.896613 0.281705 0.716946 H\n0.633064 0.650583 0.234903 H\n0.133294 0.656893 0.866493 H\n0.379833 0.361928 0.485060 H\n0.092681 0.716709 0.970802 H\n0.396613 0.218295 0.283054 H\n0.366936 0.349417 0.765097 H\n0.696926 0.143679 0.039320 H\n0.857383 0.333987 0.609234 H\n0.917420 0.073496 0.104441 H\n0.656591 0.204189 0.143665 H\n0.660999 0.184325 0.595134 H\n0.603387 0.781705 0.716946 H\n0.160999 0.315675 0.404866 H\n0.072973 0.929949 0.350338 H\n0.357383 0.166013 0.390766 H\n0.303074 0.856321 0.960680 H\n0.810970 0.547354 0.607049 H\n0.407319 0.216709 0.970802 H\n0.927027 0.070051 0.649662 H\n0.633294 0.843107 0.133507 H\n0.689030 0.047354 0.607049 H\n0.000586 0.715879 0.373044 H\n0.103387 0.718295 0.283054 H\n0.843409 0.704189 0.143665 H\n0.802604 0.631857 0.703449 H\n0.500586 0.784121 0.626956 H\n0.866706 0.343107 0.133507 H\n0.999414 0.284121 0.626956 H\n0.879833 0.138072 0.514940 H\n0.366706 0.156893 0.866493 H\n0.302604 0.868143 0.296551 H\n0.495197 0.782042 0.122860 H\n0.866936 0.150583 0.234903 H\n0.339001 0.815675 0.404866 H\n0.620167 0.638072 0.514940 H\n0.504803 0.217958 0.877140 H\n0.120167 0.861928 0.485060 H\n0.582580 0.573496 0.104441 H\n0.697396 0.131857 0.703449 H\n0.499414 0.215879 0.373044 H\n0.427027 0.429949 0.350338 H\n0.592681 0.783291 0.029198 H\n0.417420 0.426504 0.895559 H\n0.793572 0.641067 0.112702 C\n0.914487 0.278590 0.102682 C\n0.085513 0.721410 0.897318 C\n0.787725 0.625627 0.630792 C\n0.206428 0.358933 0.887298 C\n0.212275 0.374373 0.369208 C\n0.908613 0.274497 0.644013 C\n0.591387 0.774497 0.644013 C\n0.706428 0.141067 0.112702 C\n0.293572 0.858933 0.887298 C\n0.712275 0.125627 0.630792 C\n0.585513 0.778590 0.102682 C\n0.414487 0.221410 0.897318 C\n0.408613 0.225503 0.355987 C\n0.287725 0.874373 0.369208 C\n0.091387 0.725503 0.355987 C\n0.311090 0.921035 0.621641 Cl\n0.664471 0.629630 0.870139 Cl\n0.601739 0.956135 0.866101 Cl\n0.653842 0.385969 0.491639 Cl\n0.350332 0.603704 0.006053 Cl\n0.637653 0.388672 0.757935 Cl\n0.838700 0.890850 0.254385 Cl\n0.101739 0.543865 0.133899 Cl\n0.153842 0.114031 0.508361 Cl\n0.862347 0.888672 0.757935 Cl\n0.835529 0.129630 0.870139 Cl\n0.338700 0.609150 0.745615 Cl\n0.907421 0.315522 0.377190 Cl\n0.688910 0.078965 0.378359 Cl\n0.092579 0.684478 0.622810 Cl\n0.661300 0.390850 0.254385 Cl\n0.346158 0.614031 0.508361 Cl\n0.137653 0.111328 0.242065 Cl\n0.164471 0.870370 0.129861 Cl\n0.649668 0.396296 0.993947 Cl\n0.161300 0.109150 0.745615 Cl\n0.149668 0.103704 0.006053 Cl\n0.850332 0.896296 0.993947 Cl\n0.398261 0.043865 0.133899 Cl\n0.362347 0.611328 0.242065 Cl\n0.592579 0.815522 0.377190 Cl\n0.898261 0.456135 0.866101 Cl\n0.407421 0.184478 0.622810 Cl\n0.846158 0.885969 0.491639 Cl\n0.335529 0.370370 0.129861 Cl\n0.188910 0.421035 0.621641 Cl\n0.811090 0.578965 0.378359 Cl\n",
"nsites": 128,
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"elements": [
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"P",
"H",
"C",
"Cl"
],
"chemical_system": "Al-C-Cl-H-P",
"density": 1.3863228730788766,
"density_atomic": 0.05761346748730665,
"volume": 2221.702764691274,
"volume_molar": 10.452661543634383,
"formula_full": "Al8 P8 H64 C16 Cl32",
"formula_reduced": "AlPH8(CCl2)2",
"formula_anonymous": "ABC2D4E8",
"energy": -598.45793103,
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"updated_at": "2021-11-28T01:36:18.885000Z",
"spacegroup": 14
},
{
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