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{
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"results": [
{
"id": "mp-28693",
"created_at": "2022-09-04T14:41:55.595625Z",
"structure_string": "Al12 Te12 I4\n1.0\n4.153185 0.000000 0.000000\n0.000000 11.670252 0.000000\n0.000000 0.000000 21.307713\nAl Te I\n12 12 4\ndirect\n0.750000 0.323547 0.871656 Al\n0.250000 0.676453 0.128344 Al\n0.750000 0.823547 0.628344 Al\n0.250000 0.176453 0.371656 Al\n0.250000 0.163923 0.005346 Al\n0.750000 0.836077 0.994654 Al\n0.250000 0.663923 0.494654 Al\n0.750000 0.336077 0.505346 Al\n0.250000 0.044007 0.905018 Al\n0.750000 0.955993 0.094982 Al\n0.250000 0.544007 0.594982 Al\n0.750000 0.455993 0.405018 Al\n0.250000 0.213727 0.818588 Te\n0.750000 0.786273 0.181412 Te\n0.250000 0.713727 0.681412 Te\n0.750000 0.286273 0.318588 Te\n0.750000 0.906424 0.874546 Te\n0.250000 0.093576 0.125454 Te\n0.750000 0.406424 0.625454 Te\n0.250000 0.593576 0.374546 Te\n0.750000 0.313609 0.997039 Te\n0.250000 0.686391 0.002961 Te\n0.750000 0.813609 0.502961 Te\n0.250000 0.186391 0.497039 Te\n0.750000 0.529844 0.835513 I\n0.250000 0.470156 0.164487 I\n0.750000 0.029844 0.664487 I\n0.250000 0.970156 0.335513 I\n",
"nsites": 28,
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"elements": [
"Al",
"Te",
"I"
],
"chemical_system": "Al-I-Te",
"density": 3.7987461729057768,
"density_atomic": 0.02711188302131946,
"volume": 1032.7574804738633,
"volume_molar": 22.212181851273414,
"formula_full": "Al12 Te12 I4",
"formula_reduced": "Al3Te3I",
"formula_anonymous": "AB3C3",
"energy": -103.62062604,
"energy_per_atom": -3.7007366442857146,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -102.10462604,
"band_gap": 1.9452000000000005,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.367000Z",
"spacegroup": 62
},
{
"id": "mp-1214871",
"created_at": "2022-09-04T14:45:12.006308Z",
"structure_string": "Al12 Te12 Br4\n1.0\n0.000000 -4.142058 0.000000\n-11.232883 0.000000 0.000000\n0.000000 0.000000 -20.229167\nAl Te Br\n12 12 4\ndirect\n0.750000 0.831234 0.507178 Al\n0.250000 0.168766 0.492822 Al\n0.250000 0.668766 0.007178 Al\n0.750000 0.331234 0.992822 Al\n0.750000 0.951442 0.399808 Al\n0.250000 0.048558 0.600192 Al\n0.250000 0.548558 0.899808 Al\n0.750000 0.451442 0.100192 Al\n0.750000 0.840258 0.867122 Al\n0.250000 0.159742 0.132878 Al\n0.250000 0.659742 0.367122 Al\n0.750000 0.340258 0.632878 Al\n0.750000 0.772054 0.310402 Te\n0.250000 0.227946 0.689598 Te\n0.250000 0.727946 0.810402 Te\n0.750000 0.272054 0.189598 Te\n0.750000 0.824952 0.998670 Te\n0.250000 0.175048 0.001330 Te\n0.250000 0.675048 0.498670 Te\n0.750000 0.324952 0.501330 Te\n0.750000 0.905797 0.633423 Te\n0.250000 0.094203 0.366577 Te\n0.250000 0.594203 0.133423 Te\n0.750000 0.405797 0.866577 Te\n0.750000 0.537030 0.666114 Br\n0.250000 0.462970 0.333886 Br\n0.250000 0.962970 0.166114 Br\n0.750000 0.037030 0.833886 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Te",
"Br"
],
"chemical_system": "Al-Br-Te",
"density": 3.8365597342697506,
"density_atomic": 0.029749017036554533,
"volume": 941.207568828059,
"volume_molar": 20.243158799499856,
"formula_full": "Al12 Te12 Br4",
"formula_reduced": "Al3Te3Br",
"formula_anonymous": "AB3C3",
"energy": -107.05760043,
"energy_per_atom": -3.823485729642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -104.92160043,
"band_gap": 1.8972,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.444000Z",
"spacegroup": 62
},
{
"id": "mp-1104047",
"created_at": "2022-09-04T14:44:26.225894Z",
"structure_string": "Al12 Tc3\n1.0\n8.801280 2.600266 0.000000\n-8.801280 2.600266 0.000000\n0.000000 1.006754 5.071386\nAl Tc\n12 3\ndirect\n0.852176 0.852176 0.506248 Al\n0.506594 0.506594 0.145939 Al\n0.262717 0.415762 0.680768 Al\n0.415762 0.262717 0.680768 Al\n0.061830 0.301589 0.213361 Al\n0.301589 0.061830 0.213361 Al\n0.941916 0.692181 0.810356 Al\n0.692181 0.941916 0.810356 Al\n0.082291 0.548616 0.592430 Al\n0.548616 0.082291 0.592430 Al\n0.231455 0.728974 0.071699 Al\n0.728974 0.231455 0.071699 Al\n0.013027 0.013027 0.992680 Tc\n0.805395 0.532477 0.331953 Tc\n0.532477 0.805395 0.331953 Tc\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"Tc"
],
"chemical_system": "Al-Tc",
"density": 4.419382416037006,
"density_atomic": 0.06462059923467647,
"volume": 232.12412415932465,
"volume_molar": 9.319227663194464,
"formula_full": "Al12 Tc3",
"formula_reduced": "Al4Tc",
"formula_anonymous": "AB4",
"energy": -81.61319898,
"energy_per_atom": -5.4408799320000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -81.61319898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.857000Z",
"spacegroup": 8
},
{
"id": "mp-16718",
"created_at": "2022-09-04T14:40:22.536596Z",
"structure_string": "Al12 Tc2\n1.0\n3.302881 -3.818059 0.000000\n3.302881 3.818059 0.000000\n0.000000 0.000000 9.019944\nAl Tc\n12 2\ndirect\n0.676016 0.323984 0.000000 Al\n0.323984 0.676016 0.500000 Al\n0.323984 0.676016 0.000000 Al\n0.676016 0.323984 0.500000 Al\n0.133474 0.133474 0.600338 Al\n0.866526 0.866526 0.100338 Al\n0.133474 0.133474 0.899662 Al\n0.866526 0.866526 0.399662 Al\n0.028592 0.389867 0.250000 Al\n0.971408 0.610133 0.750000 Al\n0.389867 0.028592 0.250000 Al\n0.610133 0.971408 0.750000 Al\n0.543978 0.543978 0.250000 Tc\n0.456022 0.456022 0.750000 Tc\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Al",
"Tc"
],
"chemical_system": "Al-Tc",
"density": 3.7940057029501935,
"density_atomic": 0.06154016223853895,
"volume": 227.49371289815403,
"volume_molar": 9.785708293483651,
"formula_full": "Al12 Tc2",
"formula_reduced": "Al6Tc",
"formula_anonymous": "AB6",
"energy": -69.4788758,
"energy_per_atom": -4.962776842857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -69.4788758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.494000Z",
"spacegroup": 63
},
{
"id": "mp-16719",
"created_at": "2022-09-04T14:46:28.416339Z",
"structure_string": "Al12 Tc1\n1.0\n-3.766302 3.766302 3.766302\n3.766302 -3.766302 3.766302\n3.766302 3.766302 -3.766302\nAl Tc\n12 1\ndirect\n0.308023 0.187524 0.495547 Al\n0.812476 0.120498 0.308023 Al\n0.879502 0.691977 0.187524 Al\n0.812476 0.504453 0.691977 Al\n0.120498 0.308023 0.812476 Al\n0.187524 0.879502 0.691977 Al\n0.504453 0.691977 0.812476 Al\n0.495547 0.308023 0.187524 Al\n0.187524 0.495547 0.308023 Al\n0.308023 0.812476 0.120498 Al\n0.691977 0.187524 0.879502 Al\n0.691977 0.812476 0.504453 Al\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Tc"
],
"chemical_system": "Al-Tc",
"density": 3.2773896931732325,
"density_atomic": 0.060832818463899194,
"volume": 213.70043881354533,
"volume_molar": 9.899493253914903,
"formula_full": "Al12 Tc1",
"formula_reduced": "Al12Tc",
"formula_anonymous": "AB12",
"energy": -57.58394591,
"energy_per_atom": -4.42953430076923,
"energy_above_hull": null,
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"energy_uncorrected": -57.58394591,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.083000Z",
"spacegroup": 204
},
{
"id": "mp-1200284",
"created_at": "2022-09-04T14:48:15.553721Z",
"structure_string": "Al12 Si12 Pb8 O52\n1.0\n5.892232 0.000000 0.000000\n0.000000 10.950143 0.000000\n0.000000 0.000000 15.904283\nAl Si Pb O\n12 12 8 52\ndirect\n0.750000 0.840331 0.885248 Al\n0.750000 0.659669 0.385248 Al\n0.250000 0.159669 0.114752 Al\n0.250000 0.340331 0.614752 Al\n0.996179 0.684895 0.742062 Al\n0.503821 0.815105 0.242062 Al\n0.496179 0.315105 0.257938 Al\n0.003821 0.184895 0.757938 Al\n0.003821 0.315105 0.257938 Al\n0.496179 0.184895 0.757938 Al\n0.503821 0.684895 0.742062 Al\n0.996179 0.815105 0.242062 Al\n0.250000 0.913369 0.406405 Si\n0.250000 0.586631 0.906405 Si\n0.750000 0.086631 0.593595 Si\n0.750000 0.413369 0.093595 Si\n0.750000 0.792124 0.576107 Si\n0.750000 0.707876 0.076107 Si\n0.250000 0.207876 0.423893 Si\n0.250000 0.292124 0.923893 Si\n0.250000 0.931050 0.836803 Si\n0.250000 0.568950 0.336803 Si\n0.750000 0.068950 0.163197 Si\n0.750000 0.431050 0.663197 Si\n0.250000 0.946662 0.630615 Pb\n0.250000 0.553338 0.130615 Pb\n0.750000 0.053338 0.369385 Pb\n0.750000 0.446662 0.869385 Pb\n0.250000 0.637752 0.547349 Pb\n0.250000 0.862248 0.047349 Pb\n0.750000 0.362248 0.452651 Pb\n0.750000 0.137752 0.952651 Pb\n0.474491 0.887644 0.349450 O\n0.025509 0.612356 0.849450 O\n0.974491 0.112356 0.650550 O\n0.525509 0.387644 0.150550 O\n0.525509 0.112356 0.650550 O\n0.974491 0.387644 0.150550 O\n0.025509 0.887644 0.349450 O\n0.474491 0.612356 0.849450 O\n0.480044 0.920212 0.894960 O\n0.019956 0.579788 0.394960 O\n0.980044 0.079788 0.105040 O\n0.519956 0.420212 0.605040 O\n0.519956 0.079788 0.105040 O\n0.980044 0.420212 0.605040 O\n0.019956 0.920212 0.894960 O\n0.480044 0.579788 0.394960 O\n0.974951 0.754495 0.631635 O\n0.525049 0.745505 0.131635 O\n0.474951 0.245505 0.368365 O\n0.025049 0.254495 0.868365 O\n0.025049 0.245505 0.368365 O\n0.474951 0.254495 0.868365 O\n0.525049 0.754495 0.631635 O\n0.974951 0.745505 0.131635 O\n0.750000 0.775613 0.783019 O\n0.750000 0.724387 0.283019 O\n0.250000 0.224387 0.216981 O\n0.250000 0.275613 0.716981 O\n0.250000 0.815411 0.768279 O\n0.250000 0.684589 0.268279 O\n0.750000 0.184589 0.231721 O\n0.750000 0.315411 0.731721 O\n0.250000 0.063426 0.785661 O\n0.250000 0.436574 0.285661 O\n0.750000 0.936574 0.214339 O\n0.750000 0.563426 0.714339 O\n0.250000 0.838768 0.494798 O\n0.250000 0.661232 0.994798 O\n0.750000 0.161232 0.505202 O\n0.750000 0.338768 0.005202 O\n0.750000 0.725998 0.486542 O\n0.750000 0.774002 0.986542 O\n0.250000 0.274002 0.513458 O\n0.250000 0.225998 0.013458 O\n0.750000 0.941786 0.563450 O\n0.750000 0.558214 0.063450 O\n0.250000 0.058214 0.436550 O\n0.250000 0.441786 0.936550 O\n0.250000 0.599952 0.704035 O\n0.250000 0.900048 0.204035 O\n0.750000 0.400048 0.295965 O\n0.750000 0.099952 0.795965 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Si",
"Pb",
"O"
],
"chemical_system": "Al-O-Pb-Si",
"density": 5.097971302717314,
"density_atomic": 0.08185883546401328,
"volume": 1026.156792041441,
"volume_molar": 7.356738861313815,
"formula_full": "Al12 Si12 Pb8 O52",
"formula_reduced": "Al3Si3Pb2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -639.78021775,
"energy_per_atom": -7.616431163690477,
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"updated_at": "2021-11-28T01:38:43.259000Z",
"spacegroup": 62
},
{
"id": "mp-1248193",
"created_at": "2022-09-04T14:47:35.559531Z",
"structure_string": "Al12 Si12 Ag16 S5 O48\n1.0\n9.009726 0.007334 0.003075\n0.007476 8.924458 0.000173\n0.005744 0.000719 17.989717\nAl Si Ag S O\n12 12 16 5 48\ndirect\n0.997465 0.749361 0.245951 Al\n0.997257 0.250852 0.752574 Al\n0.000174 0.749363 0.752743 Al\n0.248324 0.500097 0.999502 Al\n0.248688 0.500590 0.499761 Al\n0.498864 0.000040 0.372201 Al\n0.499349 0.999539 0.123720 Al\n0.498786 0.000334 0.627020 Al\n0.499030 0.000173 0.875210 Al\n0.749117 0.499308 0.999395 Al\n0.748697 0.499786 0.499787 Al\n0.999986 0.250716 0.245987 Al\n0.998568 0.499757 0.122885 Si\n0.249621 0.000186 0.246646 Si\n0.249544 0.999671 0.752125 Si\n0.498637 0.749299 0.999557 Si\n0.498323 0.749213 0.499811 Si\n0.499417 0.250221 0.999366 Si\n0.499142 0.251138 0.499755 Si\n0.748236 0.999960 0.246660 Si\n0.748165 0.000455 0.751960 Si\n0.998795 0.500176 0.372963 Si\n0.998774 0.500222 0.626079 Si\n0.998699 0.500028 0.876042 Si\n0.159301 0.154929 0.073561 Ag\n0.178461 0.179249 0.592781 Ag\n0.180280 0.819166 0.404956 Ag\n0.157037 0.846158 0.923989 Ag\n0.337631 0.339695 0.323391 Ag\n0.351467 0.646078 0.167716 Ag\n0.348748 0.352001 0.830612 Ag\n0.340387 0.659134 0.675716 Ag\n0.643893 0.353959 0.167873 Ag\n0.659859 0.660267 0.322890 Ag\n0.657788 0.342309 0.676165 Ag\n0.648490 0.648108 0.830332 Ag\n0.817311 0.181315 0.405209 Ag\n0.840398 0.843383 0.072711 Ag\n0.842508 0.153329 0.923657 Ag\n0.818890 0.821032 0.592763 Ag\n0.108174 0.001784 0.497696 S\n0.498025 0.500096 0.747763 S\n0.497988 0.500358 0.253645 S\n0.999715 0.999794 0.999990 S\n0.889529 0.997682 0.497355 S\n0.065773 0.636309 0.173845 O\n0.059525 0.359610 0.322743 O\n0.060124 0.639960 0.676344 O\n0.065486 0.363196 0.824865 O\n0.135472 0.432195 0.072324 O\n0.135698 0.437443 0.573965 O\n0.135580 0.562115 0.425211 O\n0.135134 0.567360 0.926629 O\n0.149296 0.139529 0.214920 O\n0.144108 0.136335 0.719871 O\n0.144287 0.863341 0.278378 O\n0.148927 0.860867 0.783866 O\n0.348793 0.061426 0.317233 O\n0.352594 0.932573 0.179620 O\n0.351988 0.066922 0.819357 O\n0.349396 0.937752 0.681928 O\n0.359865 0.351447 0.469423 O\n0.360724 0.647971 0.032129 O\n0.362100 0.352832 0.967059 O\n0.357777 0.650988 0.530308 O\n0.434140 0.148074 0.067818 O\n0.439007 0.148300 0.569417 O\n0.439465 0.852223 0.429912 O\n0.433660 0.851999 0.931167 O\n0.558085 0.148026 0.429875 O\n0.564968 0.148608 0.930734 O\n0.564444 0.850322 0.068250 O\n0.558368 0.852075 0.569476 O\n0.636641 0.351812 0.032405 O\n0.637633 0.648852 0.469442 O\n0.635290 0.646386 0.966751 O\n0.639654 0.349351 0.530329 O\n0.645223 0.067677 0.179732 O\n0.648963 0.938562 0.317240 O\n0.648289 0.062688 0.681885 O\n0.645590 0.932971 0.819141 O\n0.853534 0.136509 0.278668 O\n0.848685 0.139259 0.783897 O\n0.848462 0.860616 0.214848 O\n0.853486 0.863717 0.719857 O\n0.861880 0.438271 0.425207 O\n0.862303 0.432170 0.926528 O\n0.862023 0.567221 0.072130 O\n0.861987 0.562774 0.573864 O\n0.937162 0.359743 0.676049 O\n0.931352 0.363364 0.173863 O\n0.937768 0.640819 0.322850 O\n0.931749 0.637132 0.825172 O\n",
"nsites": 93,
"nelements": 5,
"elements": [
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"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-Al-O-S-Si",
"density": 3.805521176280201,
"density_atomic": 0.06429327184622789,
"volume": 1446.4966135559384,
"volume_molar": 9.366673350212029,
"formula_full": "Al12 Si12 Ag16 S5 O48",
"formula_reduced": "Al12Si12Ag16S5O48",
"formula_anonymous": "A5B12C12D16E48",
"energy": -642.69447077,
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"updated_at": "2021-11-28T01:38:11.807000Z",
"spacegroup": 3
},
{
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