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{
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"results": [
{
"id": "mp-505138",
"created_at": "2022-09-04T14:41:50.452042Z",
"structure_string": "K8 Pd4 Se40\n1.0\n-8.216953 8.216953 6.305560\n8.216953 -8.216953 6.305560\n8.216953 8.216953 -6.305560\nK Pd Se\n8 4 40\ndirect\n0.852065 0.654919 0.005277 K\n0.397935 0.903212 0.302854 K\n0.904919 0.602065 0.505277 K\n0.600358 0.095081 0.697146 K\n0.096788 0.399642 0.494723 K\n0.345081 0.350358 0.197146 K\n0.649642 0.846788 0.994723 K\n0.153212 0.147935 0.802854 K\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.082031 0.131897 0.327828 Se\n0.409640 0.768151 0.659174 Se\n0.322228 0.269872 0.419805 Se\n0.231849 0.514517 0.806998 Se\n0.519872 0.072228 0.919805 Se\n0.575150 0.768151 0.282668 Se\n0.927772 0.847577 0.447645 Se\n0.399933 0.480128 0.552355 Se\n0.445930 0.618103 0.450134 Se\n0.231849 0.891023 0.641489 Se\n0.152423 0.600067 0.080195 Se\n0.108977 0.750466 0.340826 Se\n0.868103 0.195930 0.950134 Se\n0.647061 0.565220 0.197597 Se\n0.381897 0.832031 0.827828 Se\n0.815220 0.397061 0.697597 Se\n0.141023 0.981849 0.141489 Se\n0.602939 0.300536 0.418160 Se\n0.004203 0.554070 0.172172 Se\n0.764517 0.981849 0.306998 Se\n0.167969 0.995797 0.549866 Se\n0.249534 0.590360 0.358511 Se\n0.674850 0.457519 0.693002 Se\n0.850067 0.902423 0.580195 Se\n0.018151 0.159640 0.159174 Se\n0.367624 0.449464 0.802403 Se\n0.882376 0.184780 0.581840 Se\n0.550536 0.352939 0.918160 Se\n0.000466 0.858977 0.840826 Se\n0.542481 0.235483 0.217332 Se\n0.730128 0.149933 0.052355 Se\n0.804070 0.754203 0.672172 Se\n0.485483 0.292481 0.717332 Se\n0.434780 0.632376 0.081840 Se\n0.699464 0.117624 0.302403 Se\n0.840360 0.999534 0.858511 Se\n0.097577 0.677772 0.947645 Se\n0.707519 0.424850 0.193002 Se\n0.018151 0.325150 0.782668 Se\n0.245797 0.917969 0.049866 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 3.799787892378401,
"density_atomic": 0.030535011228653444,
"volume": 1702.9631857873444,
"volume_molar": 19.722084642133495,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
"energy": -209.17502893,
"energy_per_atom": -4.022596710192308,
"energy_above_hull": null,
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"energy_uncorrected": -190.29502893,
"band_gap": 1.1765,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.126000Z",
"spacegroup": 122
},
{
"id": "mp-1226443",
"created_at": "2022-09-04T14:41:50.453204Z",
"structure_string": "K4 P8 Pt2 Br2 O22\n1.0\n0.000000 8.117677 8.290916\n6.161496 0.000000 8.290916\n6.161496 8.117677 0.000000\nK P Pt Br O\n4 8 2 2 22\ndirect\n0.204685 0.295315 0.295315 K\n0.704685 0.795315 0.795315 K\n0.692135 0.721945 0.307865 K\n0.278055 0.307865 0.721945 K\n0.203753 0.026214 0.612040 P\n0.555101 0.140615 0.295062 P\n0.859385 0.444899 0.990778 P\n0.973786 0.796247 0.842007 P\n0.704938 0.990778 0.444899 P\n0.387960 0.842007 0.796247 P\n0.157993 0.612040 0.026214 P\n0.009222 0.295062 0.140615 P\n0.990540 0.009460 0.850536 Pt\n0.149464 0.850536 0.009460 Pt\n0.759117 0.240883 0.838812 Br\n0.161188 0.838812 0.240883 Br\n0.212337 0.988093 0.478710 O\n0.488251 0.315686 0.258639 O\n0.181286 0.180645 0.622225 O\n0.515393 0.054427 0.248715 O\n0.945573 0.484607 0.818535 O\n0.819355 0.818714 0.984156 O\n0.011907 0.787663 0.679141 O\n0.684314 0.511749 0.062576 O\n0.741361 0.062576 0.511749 O\n0.521290 0.679141 0.787663 O\n0.751285 0.818535 0.484607 O\n0.377775 0.984156 0.818714 O\n0.015844 0.622225 0.180645 O\n0.181465 0.248715 0.054427 O\n0.937424 0.258639 0.315686 O\n0.320859 0.478710 0.988093 O\n0.515346 0.098040 0.484654 O\n0.901960 0.484654 0.098040 O\n0.348045 0.871052 0.651955 O\n0.745454 0.040477 0.254546 O\n0.959523 0.254546 0.040477 O\n0.128948 0.651955 0.871052 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"P",
"Pt",
"Br",
"O"
],
"chemical_system": "Br-K-O-P-Pt",
"density": 2.615112674906659,
"density_atomic": 0.04581768563549991,
"volume": 829.3740609752076,
"volume_molar": 13.143703520751377,
"formula_full": "K4 P8 Pt2 Br2 O22",
"formula_reduced": "K2P4PtBrO11",
"formula_anonymous": "ABC2D4E11",
"energy": -249.73519445,
"energy_per_atom": -6.571978801315789,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -233.55319445,
"band_gap": 0.0054,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.388000Z",
"spacegroup": 42
},
{
"id": "mp-1190005",
"created_at": "2022-09-04T14:41:50.471459Z",
"structure_string": "Pr6 Sn10\n1.0\n4.139368 -5.142129 0.000000\n4.139368 5.142129 0.000000\n0.000000 0.000000 10.740878\nPr Sn\n6 10\ndirect\n0.636665 0.636665 0.250000 Pr\n0.363335 0.363335 0.750000 Pr\n0.201919 0.798081 0.500000 Pr\n0.201919 0.798081 0.000000 Pr\n0.798081 0.201919 0.500000 Pr\n0.798081 0.201919 0.000000 Pr\n0.025678 0.025678 0.250000 Sn\n0.974322 0.974322 0.750000 Sn\n0.321012 0.321012 0.045912 Sn\n0.678988 0.678988 0.954088 Sn\n0.321012 0.321012 0.454088 Sn\n0.678988 0.678988 0.545912 Sn\n0.501678 0.080582 0.250000 Sn\n0.919418 0.498322 0.750000 Sn\n0.498322 0.919418 0.750000 Sn\n0.080582 0.501678 0.250000 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Sn"
],
"chemical_system": "Pr-Sn",
"density": 7.381466862905024,
"density_atomic": 0.034992357105678294,
"volume": 457.2427045048543,
"volume_molar": 17.209874550070744,
"formula_full": "Pr6 Sn10",
"formula_reduced": "Pr3Sn5",
"formula_anonymous": "A3B5",
"energy": -79.39772884,
"energy_per_atom": -4.9623580525,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -79.39772884,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.003961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.654000Z",
"spacegroup": 63
},
{
"id": "mp-1176273",
"created_at": "2022-09-04T14:41:50.303031Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.332873 0.000000 0.000000\n0.000000 5.184668 0.000000\n0.000000 1.983695 4.812909\nLi Mn Co O\n9 2 5 16\ndirect\n0.123233 0.500000 0.000000 Li\n0.249612 0.500000 0.500000 Li\n0.376873 0.500000 0.000000 Li\n0.498905 0.500000 0.500000 Li\n0.625851 0.500000 0.000000 Li\n0.752970 0.500000 0.500000 Li\n0.873385 0.500000 0.000000 Li\n0.998086 0.500000 0.500000 Li\n0.874258 0.000000 0.500000 Li\n0.997516 0.000000 0.000000 Mn\n0.251077 0.000000 0.000000 Mn\n0.124587 0.000000 0.500000 Co\n0.376127 0.000000 0.500000 Co\n0.501700 0.000000 0.000000 Co\n0.625488 0.000000 0.500000 Co\n0.748598 0.000000 0.000000 Co\n0.122689 0.235784 0.771324 O\n0.251330 0.229240 0.277873 O\n0.377979 0.232773 0.772677 O\n0.500611 0.224212 0.272100 O\n0.626355 0.229802 0.776788 O\n0.743325 0.205809 0.241022 O\n0.872499 0.235041 0.781550 O\n0.006080 0.211047 0.244397 O\n0.122689 0.764216 0.228676 O\n0.251330 0.770760 0.722127 O\n0.377979 0.767227 0.227323 O\n0.500611 0.775788 0.727900 O\n0.626355 0.770198 0.223212 O\n0.743325 0.794191 0.758978 O\n0.872499 0.764959 0.218450 O\n0.006080 0.788953 0.755603 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.24541012066692,
"density_atomic": 0.11315698161986985,
"volume": 282.79297964572913,
"volume_molar": 5.321934779269987,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.71855644,
"energy_per_atom": -6.52245488875,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.473000Z",
"spacegroup": 3
},
{
"id": "mp-27691",
"created_at": "2022-09-04T14:41:50.312342Z",
"structure_string": "K2 Pt1 Br6\n1.0\n0.000000 5.285517 5.285517\n5.285517 0.000000 5.285517\n5.285517 5.285517 0.000000\nK Pt Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Pt\n0.236926 0.763074 0.236926 Br\n0.236926 0.763074 0.763074 Br\n0.763074 0.763074 0.236926 Br\n0.763074 0.236926 0.236926 Br\n0.236926 0.236926 0.763074 Br\n0.763074 0.236926 0.763074 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Pt",
"Br"
],
"chemical_system": "Br-K-Pt",
"density": 4.232346831275917,
"density_atomic": 0.030475447519122935,
"volume": 295.31969938596046,
"volume_molar": 19.760631098923774,
"formula_full": "K2 Pt1 Br6",
"formula_reduced": "K2PtBr6",
"formula_anonymous": "AB2C6",
"energy": -30.27458647,
"energy_per_atom": -3.363842941111111,
"energy_above_hull": null,
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"energy_uncorrected": -27.07058647,
"band_gap": 1.1688,
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"updated_at": "2021-11-28T01:35:31.665000Z",
"spacegroup": 225
},
{
"id": "mp-1244967",
"created_at": "2022-09-04T14:41:50.318439Z",
"structure_string": "Al40 O60\n1.0\n10.708903 -0.016897 -0.051087\n-0.017911 10.446269 0.256773\n-0.063752 0.245518 9.823505\nAl O\n40 60\ndirect\n0.787331 0.382190 0.625502 Al\n0.723594 0.954803 0.350675 Al\n0.666306 0.601567 0.782393 Al\n0.267343 0.640991 0.472503 Al\n0.921024 0.490625 0.172111 Al\n0.217429 0.896960 0.537700 Al\n0.042962 0.825900 0.785366 Al\n0.092069 0.205450 0.407009 Al\n0.629567 0.150203 0.090417 Al\n0.872813 0.273835 0.938198 Al\n0.508029 0.582314 0.558625 Al\n0.199438 0.592078 0.750357 Al\n0.581609 0.207814 0.447301 Al\n0.783931 0.684511 0.505462 Al\n0.280002 0.996147 0.859767 Al\n0.760460 0.846425 0.808617 Al\n0.309806 0.166852 0.106288 Al\n0.622149 0.875351 0.082826 Al\n0.346132 0.124221 0.614912 Al\n0.428597 0.009246 0.284775 Al\n0.541362 0.001648 0.803841 Al\n0.184419 0.680380 0.015403 Al\n0.707927 0.613098 0.082578 Al\n0.986513 0.915604 0.447170 Al\n0.191151 0.857892 0.216585 Al\n0.371353 0.373002 0.424717 Al\n0.113596 0.376914 0.983083 Al\n0.601116 0.378429 0.881530 Al\n0.988993 0.046854 0.887893 Al\n0.809344 0.088792 0.622589 Al\n0.918665 0.792210 0.204111 Al\n0.633031 0.493064 0.311670 Al\n0.517594 0.869500 0.502421 Al\n0.317138 0.294070 0.819347 Al\n0.403891 0.763045 0.775672 Al\n0.431095 0.701879 0.243780 Al\n0.189775 0.439915 0.235538 Al\n0.052521 0.251243 0.710702 Al\n0.905682 0.101439 0.196998 Al\n0.019313 0.475665 0.488775 Al\n0.977306 0.952081 0.255862 O\n0.221836 0.308075 0.113731 O\n0.607397 0.019672 0.983048 O\n0.119874 0.040438 0.456969 O\n0.472221 0.151782 0.171249 O\n0.020262 0.305940 0.536419 O\n0.306713 0.659162 0.883642 O\n0.189469 0.790587 0.390225 O\n0.698932 0.267522 0.973908 O\n0.053821 0.851230 0.608375 O\n0.271074 0.984123 0.680450 O\n0.229003 0.231791 0.676652 O\n0.989457 0.219610 0.269983 O\n0.503763 0.869380 0.213596 O\n0.516806 0.641257 0.723397 O\n0.708779 0.999417 0.737914 O\n0.581272 0.038306 0.407488 O\n0.947797 0.392696 0.032425 O\n0.908257 0.887225 0.862266 O\n0.285476 0.731768 0.635728 O\n0.220909 0.315403 0.372372 O\n0.884568 0.329833 0.762245 O\n0.299774 0.746752 0.141985 O\n0.955368 0.101986 0.710738 O\n0.866875 0.516653 0.541175 O\n0.299164 0.146081 0.931848 O\n0.080911 0.672609 0.846397 O\n0.142380 0.524473 0.078750 O\n0.440758 0.707360 0.435676 O\n0.192556 0.423654 0.824675 O\n0.737467 0.110122 0.228029 O\n0.383532 0.477157 0.561197 O\n0.569045 0.616788 0.192379 O\n0.033931 0.486920 0.308312 O\n0.843118 0.005173 0.474412 O\n0.890619 0.108692 0.014860 O\n0.059649 0.223970 0.896107 O\n0.651335 0.567711 0.469054 O\n0.313849 0.536123 0.315815 O\n0.905803 0.756311 0.396828 O\n0.758845 0.462142 0.211410 O\n0.723311 0.233509 0.552005 O\n0.073414 0.782603 0.118315 O\n0.540666 0.360442 0.355326 O\n0.771897 0.710512 0.699640 O\n0.468364 0.140617 0.736348 O\n0.656287 0.439824 0.713686 O\n0.754853 0.864017 0.194252 O\n0.670119 0.522757 0.943517 O\n0.671839 0.817512 0.460096 O\n0.513060 0.876477 0.679744 O\n0.671580 0.768496 0.952396 O\n0.141857 0.556867 0.569227 O\n0.445195 0.361113 0.896153 O\n0.418234 0.210632 0.481092 O\n0.867506 0.651045 0.118364 O\n0.411438 0.898049 0.894340 O\n0.125942 0.945257 0.889547 O\n0.272226 0.014885 0.196471 O\n0.371761 0.951637 0.450682 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0833513466804323,
"density_atomic": 0.09105601821875745,
"volume": 1098.2250482308054,
"volume_molar": 6.613665826603699,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -772.1948521300001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:29.240000Z",
"spacegroup": 1
},
{
"id": "mp-1246793",
"created_at": "2022-09-04T14:41:50.329988Z",
"structure_string": "Mn10 Fe1 N8\n1.0\n8.249151 -0.280515 0.894456\n1.072916 3.797332 0.000000\n2.384879 -0.673835 6.719027\nMn Fe N\n10 1 8\ndirect\n0.389974 0.805013 0.805201 Mn\n0.610026 0.194987 0.194799 Mn\n0.994922 0.002538 0.768809 Mn\n0.005078 0.997462 0.231191 Mn\n0.735206 0.632398 0.362085 Mn\n0.264794 0.367602 0.637915 Mn\n0.724578 0.637711 0.900251 Mn\n0.275422 0.362289 0.099749 Mn\n0.332047 0.833977 0.338575 Mn\n0.667953 0.166023 0.661425 Mn\n0.000000 0.500000 0.500000 Fe\n0.280818 0.859590 0.092490 N\n0.719182 0.140410 0.907510 N\n0.269093 0.865453 0.639430 N\n0.730907 0.134547 0.360570 N\n0.646304 0.676848 0.671375 N\n0.353696 0.323152 0.328625 N\n0.005471 0.497265 0.230610 N\n0.994529 0.502735 0.769390 N\n",
"nsites": 19,
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"elements": [
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"Fe",
"N"
],
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"density": 5.845823654600582,
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"volume": 203.74714574932125,
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"formula_full": "Mn10 Fe1 N8",
"formula_reduced": "Mn10FeN8",
"formula_anonymous": "AB8C10",
"energy": -171.85295676,
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},
{
"id": "mp-1186937",
"created_at": "2022-09-04T14:41:50.333338Z",
"structure_string": "Sc2 Cd1 Hg1\n1.0\n0.000000 3.537762 3.537762\n3.537762 0.000000 3.537762\n3.537762 3.537762 0.000000\nSc Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
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"density": 7.555171966743521,
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