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{
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"results": [
{
"id": "mp-1189986",
"created_at": "2022-09-04T14:44:51.831268Z",
"structure_string": "Ca6 Ga4 P8\n1.0\n4.954066 6.330295 0.000000\n-4.954066 6.330295 0.000000\n0.000000 0.121575 6.480346\nCa Ga P\n6 4 8\ndirect\n0.994771 0.248300 0.026966 Ca\n0.751700 0.005229 0.473034 Ca\n0.005229 0.751700 0.973034 Ca\n0.248300 0.994771 0.526966 Ca\n0.600259 0.399741 0.750000 Ca\n0.399741 0.600259 0.250000 Ca\n0.175361 0.419346 0.590256 Ga\n0.580654 0.824639 0.909744 Ga\n0.824639 0.580654 0.409744 Ga\n0.419346 0.175361 0.090256 Ga\n0.941024 0.283818 0.521679 P\n0.716182 0.058976 0.978321 P\n0.058976 0.716182 0.478321 P\n0.283818 0.941024 0.021679 P\n0.257188 0.434882 0.938931 P\n0.565118 0.742812 0.561069 P\n0.742812 0.565118 0.061069 P\n0.434882 0.257188 0.438931 P\n",
"nsites": 18,
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"elements": [
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"P"
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"chemical_system": "Ca-Ga-P",
"density": 3.1341192274991845,
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"volume": 406.45636361779793,
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"formula_full": "Ca6 Ga4 P8",
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"formula_anonymous": "A2B3C4",
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"band_gap": 0.9434000000000003,
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},
{
"id": "mp-657336",
"created_at": "2022-09-04T14:44:51.698862Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.095143 0.000000 0.000000\n0.000000 8.534164 0.000000\n0.000000 0.000000 9.562052\nMg Si O\n8 8 24\ndirect\n0.929442 0.881944 0.711159 Mg\n0.836562 0.643607 0.516419 Mg\n0.070558 0.118056 0.211159 Mg\n0.570558 0.381944 0.211159 Mg\n0.163438 0.356393 0.016419 Mg\n0.663438 0.143607 0.016419 Mg\n0.429442 0.618056 0.711159 Mg\n0.336562 0.856393 0.516419 Mg\n0.809969 0.340705 0.753083 Si\n0.690031 0.840705 0.253083 Si\n0.309969 0.159295 0.753083 Si\n0.190031 0.659295 0.253083 Si\n0.655544 0.152542 0.468899 Si\n0.844456 0.652542 0.968899 Si\n0.155544 0.347458 0.468899 Si\n0.344456 0.847458 0.968899 Si\n0.369535 0.207029 0.127722 O\n0.074000 0.507090 0.385897 O\n0.926000 0.492910 0.885897 O\n0.130465 0.707029 0.627722 O\n0.987713 0.793766 0.344017 O\n0.630465 0.792971 0.627722 O\n0.574000 0.992910 0.385897 O\n0.487713 0.706234 0.344017 O\n0.452862 0.295554 0.412293 O\n0.848467 0.657653 0.140682 O\n0.047138 0.795554 0.912293 O\n0.012287 0.206234 0.844017 O\n0.952862 0.204446 0.412293 O\n0.547138 0.704446 0.912293 O\n0.191491 0.032559 0.639829 O\n0.348467 0.842347 0.140682 O\n0.869535 0.292971 0.127722 O\n0.426000 0.007090 0.885897 O\n0.808509 0.967441 0.139829 O\n0.651533 0.157653 0.640682 O\n0.512287 0.293766 0.844017 O\n0.308509 0.532559 0.139829 O\n0.151533 0.342347 0.640682 O\n0.691491 0.467441 0.639829 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.2074171854653586,
"density_atomic": 0.09620364529867628,
"volume": 415.78466050652224,
"volume_molar": 6.2597843785477245,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -292.85966754,
"energy_per_atom": -7.321491688499999,
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"band_gap": 2.4281999999999995,
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"updated_at": "2021-11-28T01:36:42.135000Z",
"spacegroup": 33
},
{
"id": "mp-570472",
"created_at": "2022-09-04T14:44:51.703691Z",
"structure_string": "Cd5 I10\n1.0\n2.164545 -3.749102 0.000000\n2.164545 3.749102 0.000000\n0.000000 0.000000 37.126412\nCd I\n5 10\ndirect\n0.000000 0.000000 0.450015 Cd\n0.333333 0.666667 0.649985 Cd\n0.000000 0.000000 0.050012 Cd\n0.333333 0.666667 0.849973 Cd\n0.333333 0.666667 0.249982 Cd\n0.000000 0.000000 0.203380 I\n0.666667 0.333333 0.296590 I\n0.000000 0.000000 0.803372 I\n0.666667 0.333333 0.696590 I\n0.666667 0.333333 0.096600 I\n0.000000 0.000000 0.603407 I\n0.333333 0.666667 0.003470 I\n0.666667 0.333333 0.896540 I\n0.333333 0.666667 0.403492 I\n0.666667 0.333333 0.496592 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.046081239677574,
"density_atomic": 0.02489341092860905,
"volume": 602.5690911951754,
"volume_molar": 24.191705898684155,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -32.42470402,
"energy_per_atom": -2.1616469346666665,
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"updated_at": "2021-11-28T01:36:40.172000Z",
"spacegroup": 156
},
{
"id": "mp-1224979",
"created_at": "2022-09-04T14:44:51.980830Z",
"structure_string": "H48 C16 S8 Br4 N4 O4\n1.0\n8.047130 0.000000 0.000000\n0.000000 9.862432 0.000000\n0.000000 0.000000 12.038068\nH C S Br N O\n48 16 8 4 4 4\ndirect\n0.908454 0.579533 0.923672 H\n0.591546 0.079533 0.576328 H\n0.408454 0.420467 0.076328 H\n0.091546 0.920467 0.423672 H\n0.091546 0.420467 0.076328 H\n0.408454 0.920467 0.423672 H\n0.591546 0.579533 0.923672 H\n0.908454 0.079533 0.576328 H\n0.035323 0.450969 0.856387 H\n0.464677 0.950969 0.643613 H\n0.535323 0.549031 0.143613 H\n0.964677 0.049031 0.356387 H\n0.964677 0.549031 0.143613 H\n0.535323 0.049031 0.356387 H\n0.464677 0.450969 0.856387 H\n0.035323 0.950969 0.643613 H\n0.907955 0.032443 0.105736 H\n0.592045 0.532443 0.394264 H\n0.407955 0.967557 0.894264 H\n0.092045 0.467557 0.605736 H\n0.092045 0.967557 0.894264 H\n0.407955 0.467557 0.605736 H\n0.592045 0.032443 0.105736 H\n0.907955 0.532443 0.394264 H\n0.035040 0.161754 0.039480 H\n0.464960 0.661754 0.460520 H\n0.535040 0.838246 0.960520 H\n0.964960 0.338246 0.539480 H\n0.964960 0.838246 0.960520 H\n0.535040 0.338246 0.539480 H\n0.464960 0.161754 0.039480 H\n0.035040 0.661754 0.460520 H\n0.909129 0.201847 0.162415 H\n0.590871 0.701847 0.337585 H\n0.409129 0.798153 0.837585 H\n0.090871 0.298153 0.662415 H\n0.090871 0.798153 0.837585 H\n0.409129 0.298153 0.662415 H\n0.590871 0.201847 0.162415 H\n0.909129 0.701847 0.337585 H\n0.913934 0.570229 0.773890 H\n0.586066 0.070229 0.726110 H\n0.413934 0.429771 0.226110 H\n0.086066 0.929771 0.273890 H\n0.086066 0.429771 0.226110 H\n0.413934 0.929771 0.273890 H\n0.586066 0.570229 0.773890 H\n0.913934 0.070229 0.726110 H\n0.920156 0.141223 0.086170 C\n0.579844 0.641223 0.413830 C\n0.420156 0.858777 0.913830 C\n0.079844 0.358777 0.586170 C\n0.079844 0.858777 0.913830 C\n0.420156 0.358777 0.586170 C\n0.579844 0.141223 0.086170 C\n0.920156 0.641223 0.413830 C\n0.921072 0.512252 0.851621 C\n0.578928 0.012252 0.648379 C\n0.421072 0.487748 0.148379 C\n0.078928 0.987748 0.351621 C\n0.078928 0.487748 0.148379 C\n0.421072 0.987748 0.351621 C\n0.578928 0.512252 0.851621 C\n0.921072 0.012252 0.648379 C\n0.750000 0.175417 0.994635 S\n0.750000 0.675417 0.505365 S\n0.250000 0.824583 0.005365 S\n0.250000 0.324583 0.494635 S\n0.750000 0.399335 0.856815 S\n0.750000 0.899335 0.643185 S\n0.250000 0.600665 0.143185 S\n0.250000 0.100665 0.356815 S\n0.250000 0.227541 0.871599 Br\n0.250000 0.727541 0.628401 Br\n0.750000 0.772459 0.128401 Br\n0.750000 0.272459 0.371599 Br\n0.750000 0.340489 0.979640 N\n0.750000 0.840489 0.520360 N\n0.250000 0.659511 0.020360 N\n0.250000 0.159511 0.479640 N\n0.750000 0.306110 0.763181 O\n0.750000 0.806110 0.736819 O\n0.250000 0.693890 0.236819 O\n0.250000 0.193890 0.263181 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S",
"density": 1.6280722869908402,
"density_atomic": 0.08792197895856296,
"volume": 955.3925081644106,
"volume_molar": 6.849414482399441,
"formula_full": "H48 C16 S8 Br4 N4 O4",
"formula_reduced": "H12C4S2BrNO",
"formula_anonymous": "ABCD2E4F12",
"energy": -423.45176948,
"energy_per_atom": -5.041092493809524,
"energy_above_hull": null,
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"energy_uncorrected": -417.12376948,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.389000Z",
"spacegroup": 62
},
{
"id": "mp-8610",
"created_at": "2022-09-04T14:44:52.022702Z",
"structure_string": "Li8 Pt1 O6\n1.0\n5.296394 -2.743757 0.000000\n5.296394 2.743757 0.000000\n3.875011 0.000000 4.534785\nLi Pt O\n8 1 6\ndirect\n0.342724 0.342724 0.342724 Li\n0.901328 0.514256 0.232909 Li\n0.514256 0.232909 0.901328 Li\n0.232909 0.901328 0.514256 Li\n0.098672 0.485744 0.767091 Li\n0.485744 0.767091 0.098672 Li\n0.657276 0.657276 0.657276 Li\n0.767091 0.098672 0.485744 Li\n0.000000 0.000000 0.000000 Pt\n0.906945 0.236436 0.616077 O\n0.383923 0.093055 0.763564 O\n0.093055 0.763564 0.383923 O\n0.236436 0.616077 0.906945 O\n0.616077 0.906945 0.236436 O\n0.763564 0.383923 0.093055 O\n",
"nsites": 15,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "Li-O-Pt",
"density": 4.36692319296643,
"density_atomic": 0.11380953043221367,
"volume": 131.7991555103918,
"volume_molar": 5.291420443551395,
"formula_full": "Li8 Pt1 O6",
"formula_reduced": "Li8PtO6",
"formula_anonymous": "AB6C8",
"energy": -79.73967435,
"energy_per_atom": -5.31597829,
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"updated_at": "2021-11-28T01:36:39.979000Z",
"spacegroup": 148
},
{
"id": "mp-697033",
"created_at": "2022-09-04T14:44:52.086074Z",
"structure_string": "Cd2 H8 C2 N4 Cl4 O2\n1.0\n3.821389 0.000000 0.000000\n1.156674 8.214166 0.000000\n1.311388 2.456609 9.876089\nCd H C N Cl O\n2 8 2 4 4 2\ndirect\n0.268406 0.619430 0.821955 Cd\n0.731594 0.380570 0.178045 Cd\n0.901027 0.968273 0.876287 H\n0.098973 0.031727 0.123713 H\n0.889491 0.182876 0.801298 H\n0.110509 0.817124 0.198702 H\n0.169692 0.278097 0.591323 H\n0.830308 0.721903 0.408677 H\n0.402846 0.139158 0.500480 H\n0.597154 0.860842 0.499520 H\n0.189369 0.029060 0.691114 C\n0.810631 0.970940 0.308886 C\n0.998793 0.063074 0.803427 N\n0.001207 0.936926 0.196573 N\n0.281412 0.159551 0.590239 N\n0.718588 0.840449 0.409761 N\n0.686181 0.693292 0.987356 Cl\n0.313819 0.306708 0.012644 Cl\n0.852566 0.512344 0.690071 Cl\n0.147434 0.487656 0.309929 Cl\n0.292637 0.879383 0.679957 O\n0.707363 0.120617 0.320043 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.607236628444482,
"density_atomic": 0.07096643049705467,
"volume": 310.00572870736494,
"volume_molar": 8.485900612191475,
"formula_full": "Cd2 H8 C2 N4 Cl4 O2",
"formula_reduced": "CdH4CN2Cl2O",
"formula_anonymous": "ABCD2E2F4",
"energy": -118.62390052,
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"updated_at": "2021-11-28T01:36:44.807000Z",
"spacegroup": 2
},
{
"id": "mp-1198737",
"created_at": "2022-09-04T14:44:51.761232Z",
"structure_string": "Cs4 Tc12 Se16 Br8\n1.0\n19.356800 0.000000 0.000000\n0.000000 6.664310 0.000000\n0.000000 4.416201 9.313744\nCs Tc Se Br\n4 12 16 8\ndirect\n0.809933 0.049075 0.948138 Cs\n0.690067 0.049075 0.448138 Cs\n0.190067 0.950925 0.051862 Cs\n0.309933 0.950925 0.551862 Cs\n0.578513 0.859761 0.107289 Tc\n0.921487 0.859761 0.607289 Tc\n0.421487 0.140239 0.892711 Tc\n0.078513 0.140239 0.392711 Tc\n0.558157 0.173302 0.847154 Tc\n0.941843 0.173302 0.347154 Tc\n0.441843 0.826698 0.152846 Tc\n0.058157 0.826698 0.652846 Tc\n0.504740 0.213141 0.070256 Tc\n0.995260 0.213141 0.570256 Tc\n0.495260 0.786859 0.929744 Tc\n0.004740 0.786859 0.429744 Tc\n0.632789 0.236211 0.026166 Se\n0.867211 0.236211 0.526166 Se\n0.367211 0.763789 0.973834 Se\n0.132789 0.763789 0.473834 Se\n0.623447 0.826633 0.888086 Se\n0.876553 0.826633 0.388086 Se\n0.376553 0.173367 0.111914 Se\n0.123447 0.173367 0.611914 Se\n0.515383 0.490973 0.193256 Se\n0.984617 0.490973 0.693256 Se\n0.484617 0.509027 0.806744 Se\n0.015383 0.509027 0.306744 Se\n0.523468 0.902006 0.317281 Se\n0.976532 0.902006 0.817281 Se\n0.476532 0.097994 0.682719 Se\n0.023468 0.097994 0.182719 Se\n0.692838 0.685065 0.246531 Br\n0.807162 0.685065 0.746531 Br\n0.307162 0.314935 0.753469 Br\n0.192838 0.314935 0.253469 Br\n0.641634 0.400828 0.637662 Br\n0.858366 0.400828 0.137662 Br\n0.358366 0.599172 0.362338 Br\n0.141634 0.599172 0.862338 Br\n",
"nsites": 40,
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"elements": [
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"Tc",
"Se",
"Br"
],
"chemical_system": "Br-Cs-Se-Tc",
"density": 4.989637214551083,
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"volume": 1201.4703291084652,
"volume_molar": 18.088558602136757,
"formula_full": "Cs4 Tc12 Se16 Br8",
"formula_reduced": "CsTc3(Se2Br)2",
"formula_anonymous": "AB2C3D4",
"energy": -241.7822613,
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"updated_at": "2021-11-28T01:36:40.040000Z",
"spacegroup": 14
},
{
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{
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"structure_string": "Na6 Ga2 P4 H4 O18\n1.0\n3.619801 7.798800 0.000000\n-3.619801 7.798800 0.000000\n0.000000 0.819273 7.098104\nNa Ga P H O\n6 2 4 4 18\ndirect\n0.764367 0.235633 0.000000 Na\n0.235633 0.764367 0.000000 Na\n0.610630 0.610630 0.293238 Na\n0.389370 0.389370 0.706762 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.378896 0.378896 0.227061 P\n0.621104 0.621104 0.772939 P\n0.118128 0.118128 0.296581 P\n0.881872 0.881872 0.703419 P\n0.058811 0.058811 0.603605 H\n0.941189 0.941189 0.396395 H\n0.188112 0.188112 0.823321 H\n0.811888 0.811888 0.176679 H\n0.477088 0.477088 0.218286 O\n0.522912 0.522912 0.781714 O\n0.332688 0.332688 0.428285 O\n0.667312 0.667312 0.571715 O\n0.175064 0.529854 0.117124 O\n0.529854 0.175064 0.117124 O\n0.824936 0.470146 0.882876 O\n0.470146 0.824936 0.882876 O\n0.990974 0.346539 0.233762 O\n0.346539 0.990974 0.233762 O\n0.009026 0.653461 0.766238 O\n0.653461 0.009026 0.766238 O\n0.026438 0.026438 0.239608 O\n0.973562 0.973562 0.760392 O\n0.116770 0.116771 0.522330 O\n0.883230 0.883230 0.477670 O\n0.241604 0.241604 0.881607 O\n0.758396 0.758396 0.118393 O\n",
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{
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"structure_string": "Zn8 Sn10 Te6 O36\n1.0\n4.660554 7.923383 0.000000\n-4.660554 7.923383 0.000000\n0.000000 0.148014 11.316641\nZn Sn Te O\n8 10 6 36\ndirect\n0.447240 0.147167 0.323337 Zn\n0.421225 0.523154 0.208367 Zn\n0.852833 0.552760 0.676663 Zn\n0.476846 0.578775 0.791633 Zn\n0.128501 0.818111 0.707235 Zn\n0.752789 0.840231 0.821995 Zn\n0.159769 0.247211 0.178005 Zn\n0.181889 0.871499 0.292765 Zn\n0.506012 0.197731 0.001127 Sn\n0.801886 0.902288 0.495836 Sn\n0.694956 0.637848 0.309187 Sn\n0.245399 0.080503 0.801138 Sn\n0.362152 0.305044 0.690813 Sn\n0.994720 0.005280 0.000000 Sn\n0.623305 0.376695 0.500000 Sn\n0.919497 0.754601 0.198862 Sn\n0.097712 0.198114 0.504164 Sn\n0.802269 0.493988 0.998873 Sn\n0.160707 0.537544 0.954785 Te\n0.803292 0.200165 0.241897 Te\n0.799835 0.196708 0.758103 Te\n0.145294 0.553803 0.457211 Te\n0.446197 0.854706 0.542789 Te\n0.462456 0.839293 0.045215 Te\n0.866691 0.587776 0.851581 O\n0.585853 0.296369 0.862203 O\n0.388035 0.460187 0.561184 O\n0.861146 0.304059 0.430117 O\n0.703631 0.414147 0.137797 O\n0.695941 0.138854 0.569883 O\n0.194635 0.643293 0.305185 O\n0.916583 0.943693 0.836186 O\n0.689182 0.447259 0.676385 O\n0.598759 0.928725 0.395072 O\n0.362742 0.454866 0.057022 O\n0.010491 0.453279 0.094645 O\n0.035459 0.095394 0.659468 O\n0.265385 0.299372 0.922136 O\n0.545134 0.637258 0.942978 O\n0.410296 0.748100 0.197011 O\n0.238402 0.939952 0.445876 O\n0.700628 0.734615 0.077864 O\n0.539813 0.611965 0.438816 O\n0.060048 0.761598 0.554124 O\n0.195530 0.258683 0.352716 O\n0.343589 0.096776 0.573167 O\n0.056307 0.083417 0.163814 O\n0.251900 0.589704 0.802989 O\n0.221329 0.926266 0.929213 O\n0.906556 0.244604 0.909130 O\n0.546721 0.989509 0.905355 O\n0.356707 0.805365 0.694815 O\n0.904606 0.964541 0.340532 O\n0.903224 0.656411 0.426833 O\n0.741317 0.804470 0.647284 O\n0.755396 0.093444 0.090870 O\n0.552741 0.310818 0.323615 O\n0.071275 0.401241 0.604928 O\n0.073734 0.778671 0.070787 O\n0.412224 0.133309 0.148419 O\n",
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{
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}