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{
"id": "mp-1199462",
"created_at": "2022-09-04T14:47:29.563180Z",
"structure_string": "Tc4 C20 Cl4 O20\n1.0\n6.066773 0.000000 0.000000\n0.000000 11.728930 0.000000\n0.000000 0.000000 11.785505\nTc C Cl O\n4 20 4 20\ndirect\n0.050833 0.875332 0.250000 Tc\n0.449167 0.375332 0.250000 Tc\n0.949167 0.124668 0.750000 Tc\n0.550833 0.624668 0.750000 Tc\n0.191050 0.970801 0.128539 C\n0.308950 0.470801 0.371461 C\n0.808950 0.029199 0.628539 C\n0.691050 0.529199 0.871461 C\n0.808950 0.029199 0.871461 C\n0.691050 0.529199 0.628539 C\n0.191050 0.970801 0.371461 C\n0.308950 0.470801 0.128539 C\n0.916703 0.775711 0.371390 C\n0.583297 0.275711 0.128610 C\n0.083297 0.224289 0.871390 C\n0.416703 0.724289 0.628610 C\n0.083297 0.224289 0.628610 C\n0.416703 0.724289 0.871390 C\n0.916703 0.775711 0.128610 C\n0.583297 0.275711 0.371390 C\n0.795400 0.971987 0.250000 C\n0.704600 0.471987 0.250000 C\n0.204600 0.028013 0.750000 C\n0.295400 0.528013 0.750000 C\n0.381412 0.749024 0.250000 Cl\n0.118588 0.249024 0.250000 Cl\n0.618588 0.250976 0.750000 Cl\n0.881412 0.750976 0.750000 Cl\n0.264714 0.024313 0.055942 O\n0.235286 0.524313 0.444058 O\n0.735286 0.975687 0.555942 O\n0.764714 0.475687 0.944058 O\n0.735286 0.975687 0.944058 O\n0.764714 0.475687 0.555942 O\n0.264714 0.024313 0.444058 O\n0.235286 0.524313 0.055942 O\n0.840749 0.719706 0.441262 O\n0.659251 0.219706 0.058738 O\n0.159251 0.280294 0.941262 O\n0.340749 0.780294 0.558738 O\n0.159251 0.280294 0.558738 O\n0.340749 0.780294 0.941262 O\n0.840749 0.719706 0.058738 O\n0.659251 0.219706 0.441262 O\n0.642079 0.031436 0.250000 O\n0.857921 0.531436 0.250000 O\n0.357921 0.968564 0.750000 O\n0.142079 0.468564 0.750000 O\n",
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"formula_full": "Tc4 C20 Cl4 O20",
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"formula_anonymous": "ABC5D5",
"energy": -384.4141598,
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"updated_at": "2021-11-28T01:38:09.748000Z",
"spacegroup": 62
},
{
"id": "mp-1030963",
"created_at": "2022-09-04T14:47:29.585085Z",
"structure_string": "K1 Mg6 Sb1 O8\n1.0\n8.974297 0.000000 0.000000\n0.000000 4.549912 0.000000\n0.000000 0.000000 4.549912\nK Mg Sb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268070 0.000000 0.500000 Mg\n0.731930 -0.000000 0.500000 Mg\n0.268070 0.500000 -0.000000 Mg\n0.731930 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Sb\n0.278557 -0.000000 0.000000 O\n0.721443 0.000000 -0.000000 O\n0.265106 0.500000 0.500000 O\n0.734894 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "K-Mg-O-Sb",
"density": 3.885221831915633,
"density_atomic": 0.08612188965518729,
"volume": 185.78319709495935,
"volume_molar": 6.992578523429177,
"formula_full": "K1 Mg6 Sb1 O8",
"formula_reduced": "KMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -93.20747537,
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"updated_at": "2021-11-28T01:38:13.593000Z",
"spacegroup": 123
},
{
"id": "mp-555612",
"created_at": "2022-09-04T14:47:24.682604Z",
"structure_string": "Sb8 Ir2 C10 Cl2 O10 F44\n1.0\n12.831144 0.000000 0.000000\n0.000000 9.888489 0.000000\n0.000000 3.074675 10.332344\nSb Ir C Cl O F\n8 2 10 2 10 44\ndirect\n0.622193 0.259091 0.967656 Sb\n0.366833 0.241200 0.508432 Sb\n0.866833 0.758800 0.491568 Sb\n0.682463 0.831447 0.769411 Sb\n0.182463 0.168553 0.230589 Sb\n0.122193 0.740909 0.032344 Sb\n0.282916 0.651644 0.744115 Sb\n0.782916 0.348356 0.255885 Sb\n0.488873 0.741451 0.246227 Ir\n0.988873 0.258549 0.753773 Ir\n0.965939 0.415206 0.831785 C\n0.136555 0.230729 0.817851 C\n0.465939 0.584794 0.168215 C\n0.344471 0.730781 0.320158 C\n0.439419 0.884639 0.084717 C\n0.636555 0.769271 0.182149 C\n0.939419 0.115361 0.915283 C\n0.844471 0.269219 0.679842 C\n0.040040 0.386129 0.584578 C\n0.540040 0.613871 0.415422 C\n0.012342 0.072063 0.659085 Cl\n0.512342 0.927937 0.340915 Cl\n0.567668 0.544123 0.512344 O\n0.454170 0.497277 0.120420 O\n0.764909 0.270054 0.634011 O\n0.264909 0.729946 0.365989 O\n0.719934 0.785672 0.146425 O\n0.412081 0.966956 0.994318 O\n0.067668 0.455877 0.487656 O\n0.954170 0.502723 0.879580 O\n0.912081 0.033044 0.005682 O\n0.219934 0.214328 0.853575 O\n0.774661 0.957054 0.822242 F\n0.491099 0.239232 0.413545 F\n0.262903 0.701608 0.097412 F\n0.762903 0.298392 0.902588 F\n0.085139 0.550751 0.110120 F\n0.170184 0.922611 0.933516 F\n0.729876 0.751843 0.423010 F\n0.670184 0.077389 0.066484 F\n0.218256 0.812589 0.632956 F\n0.928464 0.684748 0.365480 F\n0.381423 0.050285 0.605031 F\n0.229876 0.248157 0.576990 F\n0.104548 0.287425 0.306051 F\n0.718256 0.187411 0.367044 F\n0.604548 0.712575 0.693949 F\n0.585139 0.449249 0.889880 F\n0.870777 0.236327 0.183569 F\n0.881423 0.949715 0.394969 F\n0.992286 0.779303 0.945527 F\n0.794983 0.837424 0.627252 F\n0.375276 0.632170 0.612202 F\n0.621955 0.991295 0.651268 F\n0.260151 0.324045 0.129631 F\n0.670933 0.330763 0.120068 F\n0.492286 0.220697 0.054473 F\n0.875276 0.367830 0.387798 F\n0.176839 0.533647 0.700944 F\n0.842784 0.571424 0.605434 F\n0.083428 0.806988 0.173903 F\n0.121955 0.008705 0.348732 F\n0.294983 0.162576 0.372748 F\n0.583428 0.193012 0.826097 F\n0.760151 0.675955 0.870369 F\n0.829907 0.512084 0.129501 F\n0.587801 0.820875 0.909703 F\n0.991099 0.760768 0.586455 F\n0.274661 0.042946 0.177758 F\n0.342784 0.428576 0.394566 F\n0.370777 0.763673 0.816431 F\n0.428464 0.315252 0.634520 F\n0.170933 0.669237 0.879932 F\n0.676839 0.466353 0.299056 F\n0.087801 0.179125 0.090297 F\n0.329907 0.487916 0.870499 F\n",
"nsites": 76,
"nelements": 6,
"elements": [
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"C",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-Ir-O-Sb",
"density": 3.2241825553085355,
"density_atomic": 0.05797215191956603,
"volume": 1310.9742778816778,
"volume_molar": 10.387988992293183,
"formula_full": "Sb8 Ir2 C10 Cl2 O10 F44",
"formula_reduced": "Sb4IrC5ClO5F22",
"formula_anonymous": "ABC4D5E5F22",
"energy": -441.78125962,
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"updated_at": "2021-11-28T01:38:07.174000Z",
"spacegroup": 4
},
{
"id": "mp-1778",
"created_at": "2022-09-04T14:47:26.105300Z",
"structure_string": "Be1 O1\n1.0\n0.000000 1.912045 1.912045\n1.912045 0.000000 1.912045\n1.912045 1.912045 0.000000\nBe O\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 O\n",
"nsites": 2,
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"density": 2.9707488403850077,
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"volume": 13.980552130110983,
"volume_molar": 4.20964264150231,
"formula_full": "Be1 O1",
"formula_reduced": "BeO",
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"energy": -14.87992922,
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"updated_at": "2021-11-28T01:38:10.209000Z",
"spacegroup": 216
},
{
"id": "mp-6208",
"created_at": "2022-09-04T14:47:39.887028Z",
"structure_string": "Ca4 Be2 Si4 O14\n1.0\n7.485009 0.000000 0.000000\n0.000000 7.485009 0.000000\n0.000000 0.000000 5.043979\nCa Be Si O\n4 2 4 14\ndirect\n0.835567 0.664433 0.514552 Ca\n0.335567 0.835567 0.485448 Ca\n0.664433 0.164433 0.485448 Ca\n0.164433 0.335567 0.514552 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.647319 0.852681 0.961393 Si\n0.147319 0.647319 0.038607 Si\n0.852681 0.352681 0.038607 Si\n0.352681 0.147319 0.961393 Si\n0.164471 0.086774 0.819804 O\n0.835529 0.913226 0.819804 O\n0.913226 0.164471 0.180196 O\n0.086774 0.835529 0.180196 O\n0.664471 0.413226 0.180196 O\n0.586774 0.664471 0.819804 O\n0.413226 0.335529 0.819804 O\n0.335529 0.586774 0.180196 O\n0.500000 0.000000 0.833323 O\n0.000000 0.500000 0.166677 O\n0.359854 0.140146 0.281941 O\n0.859854 0.359854 0.718059 O\n0.140146 0.640146 0.718059 O\n0.640146 0.859854 0.281941 O\n",
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"formula_full": "Ca4 Be2 Si4 O14",
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"spacegroup": 113
},
{
"id": "mp-22754",
"created_at": "2022-09-04T14:47:30.632004Z",
"structure_string": "Ni4 As4 O14\n1.0\n0.051589 -0.086681 5.404912\n9.580082 0.140212 -1.239903\n-0.915399 5.118733 -1.477815\nNi As O\n4 4 14\ndirect\n0.311906 0.750000 0.688093 Ni\n0.688094 0.250000 0.311907 Ni\n0.311898 0.250000 0.688101 Ni\n0.688102 0.750000 0.311899 Ni\n0.757520 0.051694 0.757519 As\n0.757520 0.551694 0.757519 As\n0.242479 0.448305 0.242479 As\n0.242480 0.948305 0.242479 As\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.408281 0.113535 0.408288 O\n0.408289 0.613535 0.408281 O\n0.591710 0.386464 0.591718 O\n0.591718 0.886465 0.591711 O\n0.593931 0.144947 0.929934 O\n0.593932 0.644943 0.929941 O\n0.070065 0.355053 0.406070 O\n0.070058 0.855056 0.406069 O\n0.406068 0.355057 0.070057 O\n0.406069 0.855053 0.070065 O\n0.929943 0.144944 0.593931 O\n0.929935 0.644947 0.593930 O\n",
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"volume": 264.7303107959495,
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"formula_full": "Ni4 As4 O14",
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"energy": -144.79297989,
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},
{
"id": "mp-695780",
"created_at": "2022-09-04T14:47:24.694195Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n0.029475 -6.539323 5.580818\n5.065030 6.522110 2.946816\n-5.145672 6.526991 2.655527\nLi Mn P O\n8 4 8 28\ndirect\n0.569387 0.809763 0.572525 Li\n0.569398 0.309802 0.072519 Li\n0.430601 0.690198 0.927487 Li\n0.430601 0.190232 0.427462 Li\n0.994771 0.066043 0.772445 Li\n0.994779 0.566054 0.272411 Li\n0.005226 0.433951 0.727586 Li\n0.005226 0.933955 0.227559 Li\n0.283270 0.403015 0.634873 Mn\n0.716718 0.596968 0.365124 Mn\n0.283301 0.902947 0.134898 Mn\n0.716718 0.097058 0.865049 Mn\n0.820076 0.241765 0.461353 P\n0.820067 0.741780 0.961342 P\n0.179930 0.258226 0.038662 P\n0.179930 0.758223 0.538659 P\n0.300038 0.513595 0.234620 P\n0.300006 0.013579 0.734608 P\n0.699998 0.986420 0.265387 P\n0.699956 0.486409 0.765383 P\n0.786903 0.990986 0.139062 O\n0.786896 0.490965 0.639077 O\n0.213105 0.509032 0.360933 O\n0.213101 0.009038 0.860923 O\n0.847021 0.108970 0.385915 O\n0.846986 0.608959 0.885901 O\n0.153008 0.391050 0.114102 O\n0.152978 0.891008 0.614108 O\n0.663901 0.814897 0.384236 O\n0.663896 0.314875 0.884238 O\n0.336090 0.685131 0.115763 O\n0.336100 0.185094 0.615747 O\n0.782196 0.890133 0.812667 O\n0.782220 0.390127 0.312684 O\n0.217786 0.609859 0.687322 O\n0.217795 0.109872 0.187335 O\n0.675192 0.656223 0.045618 O\n0.675182 0.156223 0.545599 O\n0.324825 0.843783 0.454416 O\n0.324811 0.343778 0.954396 O\n0.999911 0.786931 0.090545 O\n0.999902 0.286912 0.590587 O\n0.000104 0.713077 0.409422 O\n0.000091 0.213081 0.909451 O\n0.542308 0.060315 0.183151 O\n0.542270 0.560272 0.683147 O\n0.457727 0.439737 0.316846 O\n0.457697 0.939688 0.816861 O\n",
"nsites": 48,
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"volume": 558.8519664864734,
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"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.02912493,
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"spacegroup": 2
},
{
"id": "mp-850215",
"created_at": "2022-09-04T14:47:29.762799Z",
"structure_string": "Li4 Ti4 Mn4 O16\n1.0\n3.086849 5.096070 -0.101438\n-0.000007 3.205932 9.669832\n3.086846 -5.096069 0.101433\nLi Ti Mn O\n4 4 4 16\ndirect\n0.312466 0.062360 0.187545 Li\n0.812467 0.562351 0.687543 Li\n0.187546 0.437639 0.312465 Li\n0.687542 0.937648 0.812467 Li\n0.750001 0.250000 0.750002 Ti\n0.250000 0.749999 0.250003 Ti\n0.000000 0.000004 0.500001 Ti\n0.500002 0.499998 0.999998 Ti\n0.249966 0.750015 0.749979 Mn\n0.750002 0.749986 0.249992 Mn\n0.749988 0.249990 0.249975 Mn\n0.249969 0.250010 0.749990 Mn\n0.663314 0.131701 0.399925 O\n0.163324 0.631704 0.899918 O\n0.100079 0.131704 0.836695 O\n0.600090 0.631702 0.336680 O\n0.399926 0.368299 0.663312 O\n0.899920 0.868295 0.163325 O\n0.836694 0.368297 0.100079 O\n0.336679 0.868299 0.600089 O\n0.874227 0.359657 0.625778 O\n0.374222 0.859664 0.125788 O\n0.109017 0.125226 0.390993 O\n0.609019 0.625209 0.890982 O\n0.625779 0.140342 0.874225 O\n0.125786 0.640337 0.374221 O\n0.390992 0.374773 0.109012 O\n0.890982 0.874791 0.609020 O\n",
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