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{
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"results": [
{
"id": "mp-12516",
"created_at": "2022-09-04T14:48:19.053200Z",
"structure_string": "Nd2 Zn2 Sb2 O2\n1.0\n4.193805 0.000000 0.000000\n0.000000 4.193805 0.000000\n0.000000 0.000000 9.654326\nNd Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.883893 Nd\n0.500000 0.000000 0.116107 Nd\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.683096 Sb\n0.000000 0.500000 0.316904 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
"Nd",
"Zn",
"Sb",
"O"
],
"chemical_system": "Nd-O-Sb-Zn",
"density": 6.794906458565944,
"density_atomic": 0.04711417177915027,
"volume": 169.80028933757657,
"volume_molar": 12.782015543495167,
"formula_full": "Nd2 Zn2 Sb2 O2",
"formula_reduced": "NdZnSbO",
"formula_anonymous": "ABCD",
"energy": -45.20322319,
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"spacegroup": 129
},
{
"id": "mp-6782",
"created_at": "2022-09-04T14:48:17.403534Z",
"structure_string": "Li2 Zr1 Te1 O6\n1.0\n4.923564 -2.622908 0.000000\n4.923564 2.622908 0.000000\n3.526273 0.000000 4.322791\nLi Zr Te O\n2 1 1 6\ndirect\n0.276480 0.276480 0.276480 Li\n0.787412 0.787412 0.787412 Li\n0.000861 0.000861 0.000861 Zr\n0.496260 0.496260 0.496260 Te\n0.608216 0.860531 0.241131 O\n0.126630 0.715741 0.388738 O\n0.388738 0.126630 0.715741 O\n0.715741 0.388738 0.126630 O\n0.860531 0.241131 0.608216 O\n0.241131 0.608216 0.860531 O\n",
"nsites": 10,
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"elements": [
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"Zr",
"Te",
"O"
],
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"density": 4.888719201765653,
"density_atomic": 0.08956598789458682,
"volume": 111.64952494879341,
"volume_molar": 6.723691550287658,
"formula_full": "Li2 Zr1 Te1 O6",
"formula_reduced": "Li2ZrTeO6",
"formula_anonymous": "ABC2D6",
"energy": -70.16326739,
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"updated_at": "2021-11-28T01:39:00.811000Z",
"spacegroup": 146
},
{
"id": "mp-557823",
"created_at": "2022-09-04T14:48:15.541864Z",
"structure_string": "Sb4 Xe4 O8 F28\n1.0\n5.930053 0.000000 0.000000\n0.000000 10.534295 0.000000\n0.000000 0.684490 12.332571\nSb Xe O F\n4 4 8 28\ndirect\n0.290683 0.669127 0.372019 Sb\n0.790683 0.330873 0.127981 Sb\n0.209317 0.669127 0.872019 Sb\n0.709317 0.330873 0.627981 Sb\n0.816445 0.801816 0.132516 Xe\n0.683555 0.801816 0.632516 Xe\n0.183555 0.198184 0.867484 Xe\n0.316445 0.198184 0.367484 Xe\n0.599171 0.127588 0.389219 O\n0.383738 0.110368 0.958149 O\n0.900829 0.127588 0.889219 O\n0.616262 0.889632 0.041851 O\n0.099171 0.872412 0.110781 O\n0.883738 0.889632 0.541851 O\n0.400829 0.872412 0.610781 O\n0.116262 0.110368 0.458149 O\n0.821728 0.511046 0.127629 F\n0.381049 0.651217 0.001890 F\n0.980530 0.339726 0.716191 F\n0.432098 0.316955 0.544021 F\n0.744313 0.892282 0.269673 F\n0.678272 0.511046 0.627629 F\n0.321728 0.488954 0.372371 F\n0.519470 0.339726 0.216191 F\n0.762845 0.150831 0.134459 F\n0.755687 0.892282 0.769673 F\n0.618951 0.348783 0.998110 F\n0.530651 0.320266 0.759716 F\n0.255687 0.107718 0.730327 F\n0.262845 0.849169 0.365541 F\n0.237155 0.849169 0.865541 F\n0.969349 0.320266 0.259716 F\n0.244313 0.107718 0.230327 F\n0.469349 0.679734 0.240284 F\n0.932098 0.683045 0.955979 F\n0.178272 0.488954 0.872371 F\n0.567902 0.683045 0.455979 F\n0.019470 0.660274 0.283809 F\n0.118951 0.651217 0.501890 F\n0.067902 0.316955 0.044021 F\n0.737155 0.150831 0.634459 F\n0.881049 0.348783 0.498110 F\n0.480530 0.660274 0.783809 F\n0.030651 0.679734 0.740284 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"Xe",
"O",
"F"
],
"chemical_system": "F-O-Sb-Xe",
"density": 3.6042084378308257,
"density_atomic": 0.05711300367480152,
"volume": 770.402485754973,
"volume_molar": 10.54425502515987,
"formula_full": "Sb4 Xe4 O8 F28",
"formula_reduced": "SbXeO2F7",
"formula_anonymous": "ABC2D7",
"energy": -172.54586367000002,
"energy_per_atom": -3.9214969015909094,
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"energy_uncorrected": -154.11386367,
"band_gap": 1.8315,
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"updated_at": "2021-11-28T01:38:41.181000Z",
"spacegroup": 14
},
{
"id": "mp-20817",
"created_at": "2022-09-04T14:48:15.549560Z",
"structure_string": "Ge4 Pt4 Se4\n1.0\n6.077593 0.000000 0.000000\n0.000000 6.091925 0.000000\n0.000000 0.000000 6.151135\nGe Pt Se\n4 4 4\ndirect\n0.618549 0.880695 0.874390 Ge\n0.118549 0.119305 0.125610 Ge\n0.118549 0.619305 0.874390 Ge\n0.618549 0.380695 0.125610 Ge\n0.996394 0.492280 0.240125 Pt\n0.496394 0.507720 0.759875 Pt\n0.496394 0.007720 0.240125 Pt\n0.996394 0.992280 0.759875 Pt\n0.384057 0.116100 0.636328 Se\n0.884057 0.883900 0.363672 Se\n0.884057 0.383900 0.636328 Se\n0.384057 0.616100 0.363672 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ge",
"Pt",
"Se"
],
"chemical_system": "Ge-Pt-Se",
"density": 10.111171291847148,
"density_atomic": 0.05269141072765155,
"volume": 227.74110304286472,
"volume_molar": 11.429074828014963,
"formula_full": "Ge4 Pt4 Se4",
"formula_reduced": "GePtSe",
"formula_anonymous": "ABC",
"energy": -65.2613615,
"energy_per_atom": -5.438446791666667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -63.3733615,
"band_gap": 0.6596000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.748000Z",
"spacegroup": 29
},
{
"id": "mp-2930",
"created_at": "2022-09-04T14:48:12.583689Z",
"structure_string": "Mn3 Zn1 C1\n1.0\n3.875537 0.000000 0.000000\n0.000000 3.875537 0.000000\n0.000000 0.000000 3.875537\nMn Zn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"C"
],
"chemical_system": "C-Mn-Zn",
"density": 6.910162174070456,
"density_atomic": 0.08589627725016369,
"volume": 58.20974039931948,
"volume_molar": 7.01094500575521,
"formula_full": "Mn3 Zn1 C1",
"formula_reduced": "Mn3ZnC",
"formula_anonymous": "ABC3",
"energy": -38.13194235,
"energy_per_atom": -7.62638847,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -38.13194235,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9852646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.604000Z",
"spacegroup": 221
},
{
"id": "mp-28273",
"created_at": "2022-09-04T14:48:12.250402Z",
"structure_string": "K24 Cu8 O16\n1.0\n8.673691 0.000000 0.000000\n0.000000 8.673691 0.000000\n0.000000 0.000000 13.496900\nK Cu O\n24 8 16\ndirect\n0.063933 0.465181 0.498662 K\n0.764959 0.345976 0.642678 K\n0.235041 0.654024 0.142678 K\n0.845976 0.735041 0.392678 K\n0.654024 0.235041 0.857322 K\n0.154024 0.264959 0.892678 K\n0.735041 0.845976 0.607322 K\n0.264959 0.154024 0.107322 K\n0.943675 0.943675 0.000000 K\n0.556325 0.443675 0.250000 K\n0.443675 0.556325 0.750000 K\n0.056325 0.056325 0.500000 K\n0.524362 0.524362 0.000000 K\n0.975638 0.024362 0.250000 K\n0.024362 0.975638 0.750000 K\n0.475638 0.475638 0.500000 K\n0.465181 0.063933 0.501338 K\n0.965181 0.436067 0.248662 K\n0.034819 0.563933 0.748662 K\n0.436067 0.965181 0.751338 K\n0.563933 0.034819 0.251338 K\n0.534819 0.936067 0.001338 K\n0.345976 0.764959 0.357322 K\n0.936067 0.534819 0.998662 K\n0.735719 0.736041 0.165742 Cu\n0.264281 0.263959 0.665742 Cu\n0.736041 0.735719 0.834258 Cu\n0.236041 0.764281 0.915742 Cu\n0.763959 0.235719 0.415742 Cu\n0.764281 0.236041 0.084258 Cu\n0.235719 0.763959 0.584258 Cu\n0.263959 0.264281 0.334258 Cu\n0.763001 0.025817 0.416823 O\n0.236999 0.974183 0.916823 O\n0.025817 0.763001 0.583177 O\n0.525817 0.736999 0.166823 O\n0.474183 0.263001 0.666823 O\n0.736999 0.525817 0.833177 O\n0.263001 0.474183 0.333177 O\n0.974183 0.236999 0.083177 O\n0.767329 0.445058 0.420211 O\n0.267329 0.054942 0.329789 O\n0.732671 0.945058 0.829789 O\n0.054942 0.267329 0.670211 O\n0.945058 0.732671 0.170211 O\n0.232671 0.554942 0.920211 O\n0.445058 0.767329 0.579789 O\n0.554942 0.232671 0.079789 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Cu",
"O"
],
"chemical_system": "Cu-K-O",
"density": 2.784516525557321,
"density_atomic": 0.047271492502330856,
"volume": 1015.4111380687467,
"volume_molar": 12.739476672337057,
"formula_full": "K24 Cu8 O16",
"formula_reduced": "K3CuO2",
"formula_anonymous": "AB2C3",
"energy": -200.9286155,
"energy_per_atom": -4.186012822916667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:39.606000Z",
"spacegroup": 92
},
{
"id": "mp-10184",
"created_at": "2022-09-04T14:48:15.552259Z",
"structure_string": "Mg1 Sb1 Pt1\n1.0\n0.000000 3.177983 3.177983\n3.177983 0.000000 3.177983\n3.177983 3.177983 0.000000\nMg Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 3,
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"elements": [
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"Sb",
"Pt"
],
"chemical_system": "Mg-Pt-Sb",
"density": 8.824873633187616,
"density_atomic": 0.04673438693353997,
"volume": 64.19256134174263,
"volume_molar": 12.885888004830287,
"formula_full": "Mg1 Sb1 Pt1",
"formula_reduced": "MgSbPt",
"formula_anonymous": "ABC",
"energy": -13.93216902,
"energy_per_atom": -4.64405634,
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"total_magnetization": 3.35e-05,
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"updated_at": "2021-11-28T01:38:29.964000Z",
"spacegroup": 216
},
{
"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,
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"updated_at": "2021-11-28T01:38:43.259000Z",
"spacegroup": 62
},
{
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{
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"structure_string": "Sr3 Li4 Si2 N6\n1.0\n-3.083661 -4.875268 0.005797\n-3.083661 4.875268 0.005797\n-0.014522 0.000000 -6.255188\nSr Li Si N\n3 4 2 6\ndirect\n0.691396 0.308604 0.500000 Sr\n0.308604 0.691396 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.038042 0.686077 0.121901 Li\n0.686077 0.038042 0.121901 Li\n0.961958 0.313923 0.878099 Li\n0.313923 0.961958 0.878099 Li\n0.111310 0.111310 0.328072 Si\n0.888690 0.888690 0.671928 Si\n0.051408 0.350884 0.205080 N\n0.350884 0.051408 0.205080 N\n0.948592 0.649116 0.794920 N\n0.649116 0.948592 0.794920 N\n0.819062 0.819062 0.378845 N\n0.180938 0.180938 0.621155 N\n",
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{
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{
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]
}