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"results": [
{
"id": "mp-766570",
"created_at": "2022-09-04T14:45:34.049912Z",
"structure_string": "Ce3 Th4 O14\n1.0\n2.779414 6.212524 0.000000\n-2.779414 6.212524 0.000000\n0.000000 1.241492 8.701113\nCe Th O\n3 4 14\ndirect\n0.429107 0.429107 0.714765 Ce\n0.000000 0.000000 0.000000 Ce\n0.570893 0.570893 0.285235 Ce\n0.141911 0.141911 0.571911 Th\n0.713951 0.713951 0.858185 Th\n0.286049 0.286049 0.141815 Th\n0.858089 0.858089 0.428089 Th\n0.039431 0.534582 0.643884 O\n0.534582 0.039431 0.643884 O\n0.108693 0.609335 0.927656 O\n0.609335 0.108693 0.927656 O\n0.819539 0.319227 0.787099 O\n0.319227 0.819539 0.787099 O\n0.390665 0.891307 0.072344 O\n0.680773 0.180461 0.212901 O\n0.465418 0.960569 0.356116 O\n0.960569 0.465418 0.356116 O\n0.180461 0.680773 0.212901 O\n0.891307 0.390665 0.072344 O\n0.744900 0.255100 0.500000 O\n0.255100 0.744900 0.500000 O\n",
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"formula_full": "Ce3 Th4 O14",
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{
"id": "mp-1216885",
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"structure_string": "U4 Ni2 Ge4 Pd2\n1.0\n4.417110 0.000000 0.000000\n0.000000 6.733041 0.000000\n0.000000 0.000000 7.504766\nU Ni Ge Pd\n4 2 4 2\ndirect\n0.500000 0.508650 0.043484 U\n0.500000 0.008650 0.956516 U\n0.000000 0.489355 0.466661 U\n0.000000 0.989355 0.533339 U\n0.500000 0.310733 0.674910 Ni\n0.500000 0.810733 0.325090 Ni\n0.500000 0.704599 0.648952 Ge\n0.500000 0.204599 0.351048 Ge\n0.000000 0.287667 0.828360 Ge\n0.000000 0.787667 0.171640 Ge\n0.000000 0.698996 0.834385 Pd\n0.000000 0.198996 0.165615 Pd\n",
"nsites": 12,
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"Pd"
],
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"density": 11.702112109164453,
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"volume": 223.19611410362336,
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"formula_full": "U4 Ni2 Ge4 Pd2",
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"formula_anonymous": "ABC2D2",
"energy": -90.43111801,
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"updated_at": "2021-11-28T01:37:07.603000Z",
"spacegroup": 26
},
{
"id": "mp-1219055",
"created_at": "2022-09-04T14:45:34.337254Z",
"structure_string": "Sm4 Gd4 S12\n1.0\n3.982478 0.000000 0.000000\n0.000000 7.414571 0.000000\n0.000000 0.000000 15.359406\nSm Gd S\n4 4 12\ndirect\n0.250000 0.142468 0.796171 Sm\n0.250000 0.642468 0.703829 Sm\n0.750000 0.857532 0.203829 Sm\n0.750000 0.357532 0.296171 Sm\n0.250000 0.767846 0.456720 Gd\n0.250000 0.267846 0.043280 Gd\n0.750000 0.232154 0.543280 Gd\n0.750000 0.732154 0.956720 Gd\n0.250000 0.148419 0.217441 S\n0.250000 0.648419 0.282559 S\n0.750000 0.851581 0.782559 S\n0.750000 0.351581 0.717441 S\n0.250000 0.010923 0.607167 S\n0.250000 0.510923 0.892833 S\n0.750000 0.989077 0.392833 S\n0.750000 0.489077 0.107167 S\n0.250000 0.374743 0.434357 S\n0.250000 0.874743 0.065643 S\n0.750000 0.625257 0.565643 S\n0.750000 0.125257 0.934357 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.913804276412965,
"density_atomic": 0.0440977226532066,
"volume": 453.5381601740308,
"volume_molar": 13.656353202997197,
"formula_full": "Sm4 Gd4 S12",
"formula_reduced": "SmGdS3",
"formula_anonymous": "ABC3",
"energy": -172.40147164,
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"updated_at": "2021-11-28T01:37:07.081000Z",
"spacegroup": 62
},
{
"id": "mp-1028771",
"created_at": "2022-09-04T14:45:34.445030Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n1.698302 -2.941545 0.000000\n1.698302 2.941545 0.000000\n0.000000 0.000000 38.850689\nTe W Se S\n4 4 2 2\ndirect\n0.333333 0.666667 0.706059 Te\n0.666667 0.333333 0.421122 Te\n0.666667 0.333333 0.518078 Te\n0.333333 0.666667 0.609100 Te\n0.333333 0.666667 0.093935 W\n0.333333 0.666667 0.469616 W\n0.666667 0.333333 0.281792 W\n0.666667 0.333333 0.657608 W\n0.333333 0.666667 0.324387 Se\n0.333333 0.666667 0.239183 Se\n0.666667 0.333333 0.055125 S\n0.666667 0.333333 0.132744 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"W",
"Se",
"S"
],
"chemical_system": "S-Se-Te-W",
"density": 6.27913472020431,
"density_atomic": 0.030914491507054366,
"volume": 388.1674714676036,
"volume_molar": 19.479992930259943,
"formula_full": "Te4 W4 Se2 S2",
"formula_reduced": "Te2W2SeS",
"formula_anonymous": "ABC2D2",
"energy": -87.17976158,
"energy_per_atom": -7.264980131666667,
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"total_magnetization": 5.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.402000Z",
"spacegroup": 156
},
{
"id": "mp-1226555",
"created_at": "2022-09-04T14:45:34.500002Z",
"structure_string": "Ce1 Th1 C2\n1.0\n6.187702 -1.867624 0.000000\n6.187702 1.867624 0.000000\n5.624000 0.000000 3.185325\nCe Th C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Th\n0.248971 0.248971 0.248971 C\n0.751029 0.751029 0.751029 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Th",
"C"
],
"chemical_system": "C-Ce-Th",
"density": 8.935813301757944,
"density_atomic": 0.05433221484931271,
"volume": 73.62114743699979,
"volume_molar": 11.08392281945815,
"formula_full": "Ce1 Th1 C2",
"formula_reduced": "CeThC2",
"formula_anonymous": "ABC2",
"energy": -32.43301829,
"energy_per_atom": -8.1082545725,
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"energy_uncorrected": -32.43301829,
"band_gap": 0.0,
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"total_magnetization": 0.0003683,
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"updated_at": "2021-11-28T01:37:12.015000Z",
"spacegroup": 166
},
{
"id": "mp-541910",
"created_at": "2022-09-04T14:45:34.548658Z",
"structure_string": "Sr2 Mo4 As4 O24\n1.0\n7.034419 0.000000 0.000000\n0.000000 6.682199 0.000000\n0.000000 0.265504 10.679288\nSr Mo As O\n2 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.952378 0.751514 0.835887 Mo\n0.452378 0.248486 0.664113 Mo\n0.047622 0.248486 0.164113 Mo\n0.547622 0.751514 0.335887 Mo\n0.958346 0.742425 0.155217 As\n0.458346 0.257575 0.344783 As\n0.041654 0.257575 0.844783 As\n0.541654 0.742425 0.655217 As\n0.814294 0.723122 0.026946 O\n0.314294 0.276878 0.473054 O\n0.185706 0.276878 0.973054 O\n0.685706 0.723122 0.526946 O\n0.120160 0.547688 0.160355 O\n0.620160 0.452312 0.339645 O\n0.879840 0.452312 0.839645 O\n0.379840 0.547688 0.660355 O\n0.090914 0.960124 0.139992 O\n0.590914 0.039876 0.360008 O\n0.909086 0.039876 0.860008 O\n0.409086 0.960124 0.639992 O\n0.853252 0.742582 0.300428 O\n0.353252 0.257418 0.199572 O\n0.146748 0.257418 0.699572 O\n0.646748 0.742582 0.800428 O\n0.176405 0.714458 0.903405 O\n0.676405 0.285542 0.596595 O\n0.823595 0.285542 0.096595 O\n0.323595 0.714458 0.403405 O\n0.006593 0.756665 0.676981 O\n0.506593 0.243335 0.823019 O\n0.993407 0.243335 0.323019 O\n0.493407 0.756665 0.176981 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-O-Sr",
"density": 4.110698962072812,
"density_atomic": 0.06773123274080933,
"volume": 501.9840718108526,
"volume_molar": 8.8912315874203,
"formula_full": "Sr2 Mo4 As4 O24",
"formula_reduced": "SrMo2(AsO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -253.94796802,
"energy_per_atom": -7.4690578829411765,
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"total_magnetization": 5.51e-05,
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"updated_at": "2021-11-28T01:37:07.839000Z",
"spacegroup": 14
},
{
"id": "mp-1226768",
"created_at": "2022-09-04T14:45:34.743073Z",
"structure_string": "Cd4 Te1 Se3\n1.0\n-3.160309 -3.160309 0.000000\n0.000000 0.000000 -6.268114\n6.336709 -6.336709 0.000000\nCd Te Se\n4 1 3\ndirect\n0.000000 0.991769 0.011685 Cd\n0.500000 0.495541 0.250000 Cd\n0.000000 0.991769 0.488315 Cd\n0.500000 0.522083 0.750000 Cd\n0.000000 0.247101 0.750000 Te\n0.500000 0.749914 0.006823 Se\n0.000000 0.251909 0.250000 Se\n0.500000 0.749914 0.493177 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Se"
],
"chemical_system": "Cd-Se-Te",
"density": 5.384922552798234,
"density_atomic": 0.031866164472101235,
"volume": 251.04998146243753,
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"formula_full": "Cd4 Te1 Se3",
"formula_reduced": "Cd4TeSe3",
"formula_anonymous": "AB3C4",
"energy": -23.7254754,
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{
"id": "mp-557022",
"created_at": "2022-09-04T14:45:39.265798Z",
"structure_string": "Sb32 Cl8 O44\n1.0\n10.699742 0.000000 0.000000\n3.409612 11.037623 0.000000\n3.346532 1.976985 13.705627\nSb Cl O\n32 8 44\ndirect\n0.362389 0.888457 0.729297 Sb\n0.296610 0.627178 0.391436 Sb\n0.993171 0.379337 0.812840 Sb\n0.309474 0.860540 0.134494 Sb\n0.839765 0.850331 0.683307 Sb\n0.309487 0.126975 0.859949 Sb\n0.275878 0.376907 0.638680 Sb\n0.369346 0.650287 0.974325 Sb\n0.018379 0.613617 0.558315 Sb\n0.690526 0.139460 0.865506 Sb\n0.175290 0.911593 0.558524 Sb\n0.841794 0.579000 0.968467 Sb\n0.158206 0.421000 0.031533 Sb\n0.011514 0.100708 0.068112 Sb\n0.968577 0.148992 0.689303 Sb\n0.660394 0.857038 0.505431 Sb\n0.665126 0.597606 0.753845 Sb\n0.006829 0.620663 0.187160 Sb\n0.988486 0.899292 0.931888 Sb\n0.339606 0.142962 0.494569 Sb\n0.690513 0.873025 0.140051 Sb\n0.703390 0.372822 0.608564 Sb\n0.630654 0.349713 0.025675 Sb\n0.981621 0.386383 0.441685 Sb\n0.187902 0.666239 0.797952 Sb\n0.724122 0.623093 0.361320 Sb\n0.031423 0.851008 0.310697 Sb\n0.334874 0.402394 0.246155 Sb\n0.824710 0.088407 0.441476 Sb\n0.812098 0.333761 0.202048 Sb\n0.637611 0.111543 0.270703 Sb\n0.160235 0.149669 0.316693 Sb\n0.530081 0.816179 0.912994 Cl\n0.492013 0.894364 0.351031 Cl\n0.507987 0.105636 0.648969 Cl\n0.499363 0.638433 0.167969 Cl\n0.491149 0.369522 0.403062 Cl\n0.500637 0.361567 0.832031 Cl\n0.469919 0.183821 0.087006 Cl\n0.508851 0.630478 0.596938 Cl\n0.215166 0.270770 0.572155 O\n0.990418 0.239603 0.140802 O\n0.787920 0.173002 0.299005 O\n0.238489 0.012724 0.810259 O\n0.761511 0.987276 0.189741 O\n0.222524 0.535595 0.322446 O\n0.184783 0.093635 0.456882 O\n0.982001 0.264012 0.357788 O\n0.216893 0.572936 0.963450 O\n0.826857 0.862732 0.017927 O\n0.777476 0.464405 0.677554 O\n0.795614 0.718210 0.210518 O\n0.902144 0.272248 0.568227 O\n0.009582 0.760397 0.859198 O\n0.973969 0.528528 0.088920 O\n0.783107 0.427064 0.036550 O\n0.009133 0.996487 0.378503 O\n0.784834 0.729230 0.427845 O\n0.921752 0.531685 0.311632 O\n0.256956 0.271798 0.335003 O\n0.767101 0.202607 0.726918 O\n0.743044 0.728202 0.664997 O\n0.695004 0.257345 0.149705 O\n0.109994 0.971017 0.161218 O\n0.243309 0.767331 0.060520 O\n0.232899 0.797393 0.273082 O\n0.097856 0.727752 0.431773 O\n0.204386 0.281790 0.789482 O\n0.781476 0.460695 0.467830 O\n0.990867 0.003513 0.621497 O\n0.212080 0.826998 0.700995 O\n0.304996 0.742655 0.850295 O\n0.078248 0.468315 0.688368 O\n0.181117 0.455117 0.168072 O\n0.756691 0.232669 0.939480 O\n0.815217 0.906365 0.543118 O\n0.818883 0.544883 0.831928 O\n0.708601 0.999825 0.400047 O\n0.291399 0.000175 0.599953 O\n0.017999 0.735988 0.642212 O\n0.026031 0.471472 0.911080 O\n0.173143 0.137268 0.982073 O\n0.218524 0.539305 0.532170 O\n0.890006 0.028983 0.838782 O\n",
"nsites": 84,
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"elements": [
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"density": 5.010368348661976,
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"volume": 1618.6306891031431,
"volume_molar": 11.604311724089197,
"formula_full": "Sb32 Cl8 O44",
"formula_reduced": "Sb8Cl2O11",
"formula_anonymous": "A2B8C11",
"energy": -509.2703108,
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{
"id": "mp-28475",
"created_at": "2022-09-04T14:45:33.937233Z",
"structure_string": "H8 Pb12 O16\n1.0\n8.319314 0.000000 0.000000\n0.000000 8.319314 0.000000\n0.000000 0.000000 9.449102\nH Pb O\n8 12 16\ndirect\n0.661735 0.823065 0.740162 H\n0.338265 0.176935 0.740162 H\n0.676935 0.838265 0.240162 H\n0.176935 0.661735 0.259838 H\n0.823065 0.338265 0.259838 H\n0.838265 0.323065 0.759838 H\n0.161735 0.676935 0.759838 H\n0.323065 0.161735 0.240162 H\n0.500000 0.500000 0.778118 Pb\n0.500000 0.500000 0.221882 Pb\n0.000000 0.000000 0.721882 Pb\n0.000000 0.000000 0.278118 Pb\n0.795002 0.624392 0.503501 Pb\n0.204998 0.375608 0.503501 Pb\n0.875608 0.704998 0.003501 Pb\n0.375608 0.795002 0.496499 Pb\n0.624392 0.204998 0.496499 Pb\n0.704998 0.124392 0.996499 Pb\n0.295002 0.875608 0.996499 Pb\n0.124392 0.295002 0.003501 Pb\n0.806615 0.918573 0.871759 O\n0.193385 0.081427 0.871759 O\n0.581427 0.693385 0.371759 O\n0.081427 0.806615 0.128241 O\n0.250967 0.107577 0.171145 O\n0.107577 0.749033 0.828855 O\n0.892423 0.250967 0.828855 O\n0.750967 0.392423 0.328855 O\n0.249033 0.607577 0.328855 O\n0.749033 0.892423 0.171145 O\n0.392423 0.249033 0.671145 O\n0.607577 0.750967 0.671145 O\n0.418573 0.306615 0.371759 O\n0.306615 0.581427 0.628241 O\n0.693385 0.418573 0.628241 O\n0.918573 0.193385 0.128241 O\n",
"nsites": 36,
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"formula_full": "H8 Pb12 O16",
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{
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{
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"formula_full": "Yb2 As2 O8",
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}