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{
"id": "mp-753068",
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"structure_string": "Li2 Fe4 O2 F10\n1.0\n8.603537 2.831052 0.000000\n-8.603537 2.831052 0.000000\n0.000000 2.830931 4.635751\nLi Fe O F\n2 4 2 10\ndirect\n0.455495 0.544505 0.500000 Li\n0.222538 0.777462 0.000000 Li\n0.962732 0.037268 0.500000 Fe\n0.622315 0.377685 0.500000 Fe\n0.288761 0.711239 0.500000 Fe\n0.041547 0.958453 0.000000 Fe\n0.265046 0.188571 0.569624 O\n0.811429 0.734954 0.430376 O\n0.448994 0.035145 0.530577 F\n0.395869 0.141843 0.935538 F\n0.184586 0.256555 0.064815 F\n0.858157 0.604131 0.064462 F\n0.091480 0.512924 0.899434 F\n0.137697 0.377221 0.497376 F\n0.964855 0.551006 0.469423 F\n0.622779 0.862303 0.502624 F\n0.487076 0.908520 0.100566 F\n0.743445 0.815414 0.935185 F\n",
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{
"id": "mp-1213304",
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"structure_string": "Cs2 Gd2 Mo4 O16\n1.0\n5.376345 5.474147 0.000000\n-5.376345 5.474147 0.000000\n0.000000 5.155125 5.926115\nCs Gd Mo O\n2 2 4 16\ndirect\n0.197228 0.802772 0.750000 Cs\n0.802772 0.197228 0.250000 Cs\n0.770457 0.229543 0.750000 Gd\n0.229543 0.770457 0.250000 Gd\n0.694313 0.692471 0.766269 Mo\n0.305687 0.307529 0.233731 Mo\n0.307529 0.305687 0.733731 Mo\n0.692471 0.694313 0.266269 Mo\n0.617804 0.757643 0.567009 O\n0.382196 0.242357 0.432991 O\n0.242357 0.382196 0.932991 O\n0.757643 0.617804 0.067009 O\n0.382899 0.072391 0.872386 O\n0.617101 0.927609 0.127614 O\n0.927609 0.617101 0.627614 O\n0.072391 0.382899 0.372386 O\n0.582714 0.369551 0.969358 O\n0.417286 0.630449 0.030642 O\n0.630449 0.417286 0.530642 O\n0.369551 0.582714 0.469358 O\n0.788381 0.944827 0.698451 O\n0.211619 0.055173 0.301549 O\n0.055173 0.211619 0.801549 O\n0.944827 0.788381 0.198451 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 348.82182971803434,
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"formula_full": "Cs2 Gd2 Mo4 O16",
"formula_reduced": "CsGd(MoO4)2",
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"energy": -212.24826392,
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"spacegroup": 15
},
{
"id": "mp-18954",
"created_at": "2022-09-04T14:47:10.997911Z",
"structure_string": "Sc6 Mn6 O18\n1.0\n2.970237 -5.144601 0.000000\n2.970237 5.144601 0.000000\n0.000000 0.000000 11.293467\nSc Mn O\n6 6 18\ndirect\n0.000000 0.000000 0.274204 Sc\n0.000000 0.000000 0.774204 Sc\n0.333333 0.666667 0.230055 Sc\n0.666667 0.333333 0.730055 Sc\n0.333333 0.666667 0.730055 Sc\n0.666667 0.333333 0.230055 Sc\n0.332916 0.000000 0.000047 Mn\n0.332916 0.332916 0.500047 Mn\n0.000000 0.667084 0.500047 Mn\n0.000000 0.332916 0.000047 Mn\n0.667084 0.667084 0.000047 Mn\n0.667084 0.000000 0.500047 Mn\n0.666667 0.333333 0.028037 O\n0.333333 0.666667 0.528037 O\n0.666667 0.333333 0.528037 O\n0.333333 0.666667 0.028037 O\n0.000000 0.000000 0.966597 O\n0.000000 0.000000 0.466597 O\n0.365863 0.000000 0.831648 O\n0.365863 0.365863 0.331648 O\n0.000000 0.634137 0.331648 O\n0.000000 0.365863 0.831648 O\n0.634137 0.634137 0.831648 O\n0.634137 0.000000 0.331648 O\n0.302350 0.000000 0.169410 O\n0.302350 0.302350 0.669410 O\n0.000000 0.697650 0.669410 O\n0.000000 0.302350 0.169410 O\n0.697650 0.697650 0.169410 O\n0.697650 0.000000 0.669410 O\n",
"nsites": 30,
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"elements": [
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"chemical_system": "Mn-O-Sc",
"density": 4.269189244229831,
"density_atomic": 0.08692029073832078,
"volume": 345.1438064135906,
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"formula_full": "Sc6 Mn6 O18",
"formula_reduced": "ScMnO3",
"formula_anonymous": "ABC3",
"energy": -271.53642857,
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"updated_at": "2021-11-28T01:37:57.448000Z",
"spacegroup": 185
},
{
"id": "mp-1070321",
"created_at": "2022-09-04T14:47:11.000303Z",
"structure_string": "Nd1 Si3 Rh1\n1.0\n-2.121077 2.121077 4.949477\n2.121077 -2.121077 4.949477\n2.121077 2.121077 -4.949477\nNd Si Rh\n1 3 1\ndirect\n0.999471 0.999471 0.000000 Nd\n0.414170 0.414170 0.000000 Si\n0.262572 0.762572 0.500000 Si\n0.762572 0.262572 0.500000 Si\n0.655216 0.655216 0.000000 Rh\n",
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"elements": [
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],
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"density_atomic": 0.056135530750222734,
"volume": 89.07014743029148,
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"formula_full": "Nd1 Si3 Rh1",
"formula_reduced": "NdSi3Rh",
"formula_anonymous": "ABC3",
"energy": -32.3942794,
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"updated_at": "2021-11-28T01:37:58.887000Z",
"spacegroup": 107
},
{
"id": "mp-1209075",
"created_at": "2022-09-04T14:47:11.004536Z",
"structure_string": "Rb2 Yb2 Zn2 Te6\n1.0\n2.136514 -8.546137 0.000000\n2.136514 8.546137 0.000000\n0.000000 0.000000 11.751482\nRb Yb Zn Te\n2 2 2 6\ndirect\n0.254530 0.745470 0.250000 Rb\n0.745470 0.254530 0.750000 Rb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.537703 0.462297 0.250000 Zn\n0.462297 0.537703 0.750000 Zn\n0.626905 0.373095 0.063779 Te\n0.373095 0.626905 0.936221 Te\n0.373095 0.626905 0.563779 Te\n0.626905 0.373095 0.436221 Te\n0.937859 0.062141 0.250000 Te\n0.062141 0.937859 0.750000 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Yb",
"Zn",
"Te"
],
"chemical_system": "Rb-Te-Yb-Zn",
"density": 5.4692311628130055,
"density_atomic": 0.027962951996743715,
"volume": 429.13924114297373,
"volume_molar": 21.53614096502143,
"formula_full": "Rb2 Yb2 Zn2 Te6",
"formula_reduced": "RbYbZnTe3",
"formula_anonymous": "ABCD3",
"energy": -39.95453424,
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"updated_at": "2021-11-28T01:37:55.589000Z",
"spacegroup": 63
},
{
"id": "mp-31453",
"created_at": "2022-09-04T14:47:11.005588Z",
"structure_string": "Nb1 Sb1 Rh1\n1.0\n0.000000 3.117332 3.117332\n3.117332 0.000000 3.117332\n3.117332 3.117332 0.000000\nNb Sb Rh\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 3,
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],
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"density": 8.70386144167383,
"density_atomic": 0.04951560456997339,
"volume": 60.586960939970446,
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"formula_full": "Nb1 Sb1 Rh1",
"formula_reduced": "NbSbRh",
"formula_anonymous": "ABC",
"energy": -22.79631154,
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"updated_at": "2021-11-28T01:37:57.419000Z",
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},
{
"id": "mp-559227",
"created_at": "2022-09-04T14:47:11.009049Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n6.959456 0.000000 0.000000\n0.000000 6.719370 0.000000\n0.000000 5.714580 17.374903\nRb Ge Bi S\n4 4 4 16\ndirect\n0.756946 0.286967 0.465097 Rb\n0.256946 0.713033 0.034903 Rb\n0.243054 0.713033 0.534903 Rb\n0.743054 0.286967 0.965097 Rb\n0.229652 0.205065 0.341021 Ge\n0.729652 0.794935 0.158979 Ge\n0.770348 0.794935 0.658979 Ge\n0.270348 0.205065 0.841021 Ge\n0.811180 0.238545 0.221821 Bi\n0.688820 0.238545 0.721821 Bi\n0.311180 0.761455 0.278179 Bi\n0.188820 0.761455 0.778179 Bi\n0.516601 0.986371 0.865628 S\n0.761022 0.583467 0.087455 S\n0.010322 0.001122 0.853530 S\n0.489678 0.001122 0.353530 S\n0.989678 0.998878 0.146470 S\n0.330656 0.409784 0.719125 S\n0.238978 0.416533 0.912545 S\n0.983399 0.986371 0.365628 S\n0.261022 0.416533 0.412545 S\n0.016601 0.013629 0.634372 S\n0.738978 0.583467 0.587455 S\n0.669344 0.590216 0.280875 S\n0.510322 0.998878 0.646470 S\n0.830656 0.590216 0.780875 S\n0.169344 0.409784 0.219125 S\n0.483399 0.013629 0.134372 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.049425746559159,
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"volume": 812.5053665882533,
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"formula_full": "Rb4 Ge4 Bi4 S16",
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"spacegroup": 14
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{
"id": "mp-1021692",
"created_at": "2022-09-04T14:47:11.010886Z",
"structure_string": "La2 Mg12 V2\n1.0\n5.124935 0.000000 0.000000\n0.000000 6.657126 0.000000\n0.000000 0.000000 11.445805\nLa Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.174769 La\n0.500000 0.000000 0.674769 La\n0.000000 0.239832 0.078679 Mg\n0.000000 0.760168 0.078679 Mg\n0.000000 0.500000 0.833807 Mg\n0.500000 0.240956 0.919061 Mg\n0.500000 0.759044 0.919061 Mg\n0.500000 0.500000 0.661610 Mg\n0.000000 0.739832 0.578679 Mg\n0.000000 0.260168 0.578679 Mg\n0.000000 0.000000 0.333807 Mg\n0.500000 0.740956 0.419061 Mg\n0.500000 0.259044 0.419061 Mg\n0.500000 0.000000 0.161610 Mg\n0.000000 0.500000 0.334335 V\n0.000000 0.000000 0.834335 V\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.8548228113777046,
"density_atomic": 0.04097306960538093,
"volume": 390.50039828841005,
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"formula_full": "La2 Mg12 V2",
"formula_reduced": "LaMg6V",
"formula_anonymous": "ABC6",
"energy": -44.1821115,
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"spacegroup": 38
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{
"id": "mp-1225837",
"created_at": "2022-09-04T14:47:11.019154Z",
"structure_string": "Cu8 Pt2 O10\n1.0\n5.188982 0.000000 0.000000\n0.000000 4.237821 0.000000\n0.000000 1.908493 10.601182\nCu Pt O\n8 2 10\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.103488 0.804338 Cu\n0.500000 0.704827 0.602369 Cu\n0.500000 0.295173 0.397631 Cu\n0.500000 0.896512 0.195662 Cu\n0.000000 0.582852 0.801007 Cu\n0.000000 0.417148 0.198993 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.194101 0.604465 Pt\n0.000000 0.805899 0.395535 Pt\n0.748832 0.297017 0.903303 O\n0.745443 0.892434 0.707473 O\n0.743376 0.500000 0.500000 O\n0.745443 0.107566 0.292527 O\n0.748832 0.702983 0.096697 O\n0.251168 0.297017 0.903303 O\n0.254557 0.892434 0.707473 O\n0.256624 0.500000 0.500000 O\n0.254557 0.107566 0.292527 O\n0.251168 0.702983 0.096697 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.540032277499923,
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"volume": 233.1197471678351,
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"formula_full": "Cu8 Pt2 O10",
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"spacegroup": 10
},
{
"id": "mp-1406221",
"created_at": "2022-09-04T14:47:11.025531Z",
"structure_string": "Mg6 Si8\n1.0\n5.647669 0.000000 0.000000\n-1.533176 6.582766 0.000000\n-1.650569 -3.541636 6.834509\nMg Si\n6 8\ndirect\n0.065656 0.411525 0.524307 Mg\n0.567554 0.248030 0.437614 Mg\n0.502937 0.839801 0.809300 Mg\n0.399013 0.239685 0.905071 Mg\n0.036171 0.033400 0.389309 Mg\n0.910718 0.758668 0.158001 Mg\n0.898916 0.626305 0.806931 Si\n0.835823 0.166278 0.967153 Si\n0.031986 0.408294 0.100077 Si\n0.458080 0.495756 0.138953 Si\n0.086769 0.025358 0.748455 Si\n0.364593 0.789920 0.515342 Si\n0.675271 0.609714 0.566283 Si\n0.420042 0.846995 0.179927 Si\n",
"nsites": 14,
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"elements": [
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{
"id": "mp-557748",
"created_at": "2022-09-04T14:47:11.004257Z",
"structure_string": "Sb8 Ir8 C16 O16 F48\n1.0\n13.233113 0.000000 0.000000\n0.000000 13.233113 0.000000\n0.000000 0.000000 9.738983\nSb Ir C O F\n8 8 16 16 48\ndirect\n0.947322 0.700567 0.397793 Sb\n0.552678 0.200567 0.897793 Sb\n0.700567 0.052678 0.602207 Sb\n0.200567 0.447322 0.102207 Sb\n0.447322 0.799433 0.897793 Sb\n0.299433 0.947322 0.602207 Sb\n0.052678 0.299433 0.397793 Sb\n0.799433 0.552678 0.102207 Sb\n0.085071 0.085431 0.073654 Ir\n0.914929 0.914569 0.073654 Ir\n0.585431 0.585071 0.426346 Ir\n0.585071 0.414569 0.573654 Ir\n0.414929 0.585431 0.573654 Ir\n0.414569 0.414929 0.426346 Ir\n0.914569 0.085071 0.926346 Ir\n0.085431 0.914929 0.926346 Ir\n0.066765 0.789276 0.835371 C\n0.433235 0.289276 0.335371 C\n0.657023 0.649803 0.563263 C\n0.210724 0.066765 0.164629 C\n0.566765 0.710724 0.335371 C\n0.933235 0.210724 0.835371 C\n0.350197 0.657023 0.436737 C\n0.157023 0.850197 0.063263 C\n0.842977 0.149803 0.063263 C\n0.649803 0.342977 0.436737 C\n0.789276 0.933235 0.164629 C\n0.289276 0.566765 0.664629 C\n0.149803 0.157023 0.936737 C\n0.850197 0.842977 0.936737 C\n0.710724 0.433235 0.664629 C\n0.342977 0.350197 0.563263 C\n0.700672 0.688135 0.651506 O\n0.555348 0.789661 0.288374 O\n0.311865 0.700672 0.348494 O\n0.789661 0.444652 0.711626 O\n0.944652 0.289661 0.788374 O\n0.299328 0.311865 0.651506 O\n0.289661 0.055348 0.211626 O\n0.188135 0.200672 0.848494 O\n0.444652 0.210339 0.288374 O\n0.710339 0.944652 0.211626 O\n0.688135 0.299328 0.348494 O\n0.210339 0.555348 0.711626 O\n0.055348 0.710339 0.788374 O\n0.811865 0.799328 0.848494 O\n0.200672 0.811865 0.151506 O\n0.799328 0.188135 0.151506 O\n0.405817 0.905817 0.750000 F\n0.400634 0.894742 0.028474 F\n0.987068 0.801795 0.523746 F\n0.000000 0.000000 0.786976 F\n0.017785 0.219100 0.237733 F\n0.280900 0.482215 0.262267 F\n0.500000 0.500000 0.286976 F\n0.982215 0.780900 0.237733 F\n0.076289 0.639179 0.391640 F\n0.394742 0.900634 0.471526 F\n0.752890 0.186375 0.618354 F\n0.639179 0.923711 0.608360 F\n0.247110 0.813625 0.618354 F\n0.594183 0.094183 0.750000 F\n0.813625 0.752890 0.381646 F\n0.860821 0.423711 0.108360 F\n0.780900 0.017785 0.762267 F\n0.905817 0.594183 0.250000 F\n0.094183 0.405817 0.250000 F\n0.198205 0.987068 0.476254 F\n0.487068 0.698205 0.023746 F\n0.605258 0.099366 0.471526 F\n0.186375 0.247110 0.381646 F\n0.360821 0.076289 0.608360 F\n0.000000 0.000000 0.213024 F\n0.219100 0.982215 0.762267 F\n0.139179 0.576289 0.108360 F\n0.698205 0.512932 0.976254 F\n0.301795 0.487068 0.976254 F\n0.252890 0.313625 0.118354 F\n0.894742 0.599366 0.971526 F\n0.105258 0.400634 0.971526 F\n0.099366 0.394742 0.528474 F\n0.801795 0.012932 0.476254 F\n0.423711 0.139179 0.891640 F\n0.599366 0.105258 0.028474 F\n0.512932 0.301795 0.023746 F\n0.576289 0.860821 0.891640 F\n0.686375 0.252890 0.881646 F\n0.313625 0.747110 0.881646 F\n0.482215 0.719100 0.737733 F\n0.719100 0.517785 0.262267 F\n0.012932 0.198205 0.523746 F\n0.517785 0.280900 0.737733 F\n0.747110 0.686375 0.118354 F\n0.500000 0.500000 0.713024 F\n0.900634 0.605258 0.528474 F\n0.923711 0.360821 0.391640 F\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Sb",
"Ir",
"C",
"O",
"F"
],
"chemical_system": "C-F-Ir-O-Sb",
"density": 3.769950837894706,
"density_atomic": 0.05629030258944506,
"volume": 1705.4447317538645,
"volume_molar": 10.698362742731472,
"formula_full": "Sb8 Ir8 C16 O16 F48",
"formula_reduced": "SbIrC2(OF3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -607.77936489,
"energy_per_atom": -6.3310350509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.61136489,
"band_gap": 2.4943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.253000Z",
"spacegroup": 118
},
{
"id": "mp-1203936",
"created_at": "2022-09-04T14:47:11.015862Z",
"structure_string": "Er2 C16 N8 Cl14\n1.0\n8.491424 0.000000 0.000000\n0.000000 8.946294 0.000000\n0.000000 0.000000 13.852231\nEr C N Cl\n2 16 8 14\ndirect\n0.361677 0.500000 0.500000 Er\n0.638323 0.000000 0.000000 Er\n0.118612 0.269299 0.675941 C\n0.118612 0.730701 0.324059 C\n0.881388 0.230701 0.175941 C\n0.881388 0.769299 0.824059 C\n0.944162 0.214235 0.535423 C\n0.944162 0.785765 0.464577 C\n0.055838 0.285765 0.035423 C\n0.055838 0.714235 0.964577 C\n0.381458 0.676732 0.156078 C\n0.381458 0.323268 0.843922 C\n0.618542 0.823268 0.656078 C\n0.618542 0.176732 0.343922 C\n0.657293 0.579154 0.172888 C\n0.657293 0.420846 0.827112 C\n0.342707 0.920846 0.672888 C\n0.342707 0.079154 0.327112 C\n0.042435 0.228401 0.604132 N\n0.042435 0.771599 0.395868 N\n0.957565 0.271599 0.104132 N\n0.957565 0.728401 0.895868 N\n0.532534 0.639024 0.157435 N\n0.532534 0.360976 0.842565 N\n0.467466 0.860976 0.657435 N\n0.467466 0.139024 0.342565 N\n0.399361 0.268251 0.609533 Cl\n0.399361 0.731749 0.390467 Cl\n0.600639 0.231749 0.109533 Cl\n0.600639 0.768251 0.890467 Cl\n0.644160 0.361982 0.382603 Cl\n0.644160 0.638018 0.617397 Cl\n0.355840 0.138018 0.882603 Cl\n0.355840 0.861982 0.117397 Cl\n0.169531 0.382567 0.391251 Cl\n0.169531 0.617433 0.608749 Cl\n0.830469 0.117433 0.891251 Cl\n0.830469 0.882567 0.108749 Cl\n0.908936 0.000000 0.500000 Cl\n0.091064 0.500000 0.000000 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Er",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Er-N",
"density": 1.791158371270083,
"density_atomic": 0.03801163697714356,
"volume": 1052.3093236961104,
"volume_molar": 15.842887175895951,
"formula_full": "Er2 C16 N8 Cl14",
"formula_reduced": "ErC8N4Cl7",
"formula_anonymous": "AB4C7D8",
"energy": -233.72947909,
"energy_per_atom": -5.84323697725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.24547909,
"band_gap": 0.9905,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.844000Z",
"spacegroup": 18
}
]
}