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{
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{
"id": "mp-768979",
"created_at": "2022-09-04T14:40:17.410782Z",
"structure_string": "Ba12 Y8 Cl48\n1.0\n12.383275 0.000000 0.000000\n0.000000 12.900621 0.000000\n0.000000 12.806456 13.140432\nBa Y Cl\n12 8 48\ndirect\n0.217313 0.225170 0.798965 Ba\n0.611237 0.322541 0.690374 Ba\n0.991718 0.674556 0.518556 Ba\n0.491718 0.325444 0.981444 Ba\n0.111237 0.677459 0.809626 Ba\n0.717313 0.774830 0.701035 Ba\n0.282687 0.225170 0.298965 Ba\n0.888763 0.322541 0.190374 Ba\n0.508282 0.674556 0.018556 Ba\n0.008282 0.325444 0.481444 Ba\n0.388763 0.677459 0.309626 Ba\n0.782687 0.774830 0.201035 Ba\n0.852928 0.266510 0.925408 Y\n0.165191 0.043194 0.147565 Y\n0.352928 0.733490 0.574592 Y\n0.665191 0.956806 0.352435 Y\n0.334809 0.043194 0.647565 Y\n0.647072 0.266510 0.425408 Y\n0.834809 0.956806 0.852435 Y\n0.147072 0.733490 0.074592 Y\n0.755985 0.097455 0.902039 Cl\n0.138228 0.429153 0.570976 Cl\n0.452372 0.245811 0.850119 Cl\n0.428970 0.580959 0.540296 Cl\n0.118174 0.780298 0.316001 Cl\n0.608389 0.799571 0.317753 Cl\n0.974666 0.036098 0.075606 Cl\n0.982885 0.358986 0.779342 Cl\n0.702547 0.119449 0.067246 Cl\n0.367144 0.013887 0.203622 Cl\n0.225317 0.279314 0.959876 Cl\n0.704320 0.447428 0.796221 Cl\n0.204320 0.552572 0.703779 Cl\n0.725317 0.720686 0.540124 Cl\n0.867144 0.986113 0.296378 Cl\n0.202547 0.880551 0.432754 Cl\n0.482885 0.641014 0.720658 Cl\n0.474666 0.963902 0.424394 Cl\n0.108389 0.200429 0.182247 Cl\n0.928970 0.419041 0.959704 Cl\n0.618174 0.219702 0.183999 Cl\n0.952372 0.754189 0.649881 Cl\n0.638228 0.570847 0.929024 Cl\n0.255985 0.902545 0.597961 Cl\n0.744015 0.097455 0.402039 Cl\n0.361772 0.429153 0.070976 Cl\n0.047628 0.245811 0.350119 Cl\n0.381826 0.780298 0.816001 Cl\n0.071030 0.580959 0.040296 Cl\n0.891611 0.799571 0.817753 Cl\n0.525334 0.036098 0.575606 Cl\n0.517115 0.358986 0.279342 Cl\n0.797453 0.119449 0.567246 Cl\n0.132856 0.013887 0.703622 Cl\n0.274683 0.279314 0.459876 Cl\n0.795680 0.447428 0.296221 Cl\n0.295680 0.552572 0.203779 Cl\n0.774683 0.720686 0.040124 Cl\n0.632856 0.986113 0.796378 Cl\n0.297453 0.880551 0.932754 Cl\n0.017115 0.641014 0.220658 Cl\n0.025334 0.963902 0.924394 Cl\n0.391611 0.200429 0.682247 Cl\n0.881826 0.219702 0.683999 Cl\n0.571030 0.419041 0.459704 Cl\n0.547628 0.754189 0.149881 Cl\n0.861772 0.570847 0.429024 Cl\n0.244015 0.902545 0.097961 Cl\n",
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"volume": 2099.2094717680093,
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"formula_full": "Ba12 Y8 Cl48",
"formula_reduced": "Ba3Y2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -354.2453889,
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"updated_at": "2021-11-28T01:34:52.019000Z",
"spacegroup": 14
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{
"id": "mp-1113984",
"created_at": "2022-09-04T14:39:59.573432Z",
"structure_string": "K1 Rb2 Al1 Cl6\n1.0\n0.000000 5.338192 5.338192\n5.338192 0.000000 5.338192\n5.338192 5.338192 0.000000\nK Rb Al Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.780237 0.219763 0.219763 Cl\n0.219763 0.219763 0.780237 Cl\n0.219763 0.780237 0.780237 Cl\n0.219763 0.780237 0.219763 Cl\n0.780237 0.219763 0.780237 Cl\n0.780237 0.780237 0.219763 Cl\n",
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"volume": 304.2373754937824,
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"formula_full": "K1 Rb2 Al1 Cl6",
"formula_reduced": "KRb2AlCl6",
"formula_anonymous": "ABC2D6",
"energy": -39.52932092,
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"updated_at": "2021-11-28T01:34:52.105000Z",
"spacegroup": 225
},
{
"id": "mp-1079394",
"created_at": "2022-09-04T14:45:39.796145Z",
"structure_string": "Li3 Dy3 Ge3\n1.0\n3.529841 -6.113863 0.000000\n3.529841 6.113863 0.000000\n0.000000 0.000000 4.273698\nLi Dy Ge\n3 3 3\ndirect\n0.765193 0.765193 0.500000 Li\n0.234807 0.000000 0.500000 Li\n0.000000 0.234807 0.500000 Li\n0.421009 0.421009 0.000000 Dy\n0.578991 0.000000 0.000000 Dy\n0.000000 0.578991 0.000000 Dy\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n",
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"density": 6.537721040004984,
"density_atomic": 0.04879078866098051,
"volume": 184.4610478124445,
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"formula_full": "Li3 Dy3 Ge3",
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{
"id": "mp-758855",
"created_at": "2022-09-04T14:39:10.476315Z",
"structure_string": "Li8 Zn8 B8 O24\n1.0\n5.082049 0.000000 0.000000\n-0.014874 8.859268 0.000000\n-0.081205 -0.002639 11.221704\nLi Zn B O\n8 8 8 24\ndirect\n0.675386 0.014506 0.166377 Li\n0.348312 0.997881 0.897597 Li\n0.336074 0.002560 0.352538 Li\n0.824336 0.509519 0.333115 Li\n0.103767 0.491515 0.725603 Li\n0.165178 0.509142 0.152855 Li\n0.152164 0.506343 0.534286 Li\n0.660874 0.993502 0.672366 Li\n0.854948 0.169118 0.890570 Zn\n0.160441 0.162420 0.621020 Zn\n0.661826 0.345010 0.101907 Zn\n0.344232 0.325716 0.352666 Zn\n0.651432 0.666414 0.650265 Zn\n0.839730 0.837705 0.394693 Zn\n0.366487 0.654729 0.908374 Zn\n0.150368 0.839307 0.112059 Zn\n0.843638 0.168852 0.371341 B\n0.167341 0.170796 0.129892 B\n0.658018 0.335592 0.625407 B\n0.345429 0.326611 0.885095 B\n0.663813 0.672646 0.133741 B\n0.844597 0.831145 0.874178 B\n0.340007 0.670429 0.367193 B\n0.152092 0.826342 0.623001 B\n0.704981 0.036586 0.348857 O\n0.903272 0.169231 0.098791 O\n0.310494 0.038151 0.130928 O\n0.780745 0.198195 0.649136 O\n0.723015 0.307040 0.356964 O\n0.223123 0.191134 0.854126 O\n0.110663 0.161764 0.404135 O\n0.605209 0.325821 0.925177 O\n0.810660 0.467015 0.620775 O\n0.293435 0.306467 0.162221 O\n0.383855 0.344865 0.609500 O\n0.798830 0.539350 0.153757 O\n0.210801 0.460463 0.878434 O\n0.713564 0.700040 0.838146 O\n0.605227 0.665386 0.388929 O\n0.196947 0.533274 0.364018 O\n0.397154 0.664517 0.097025 O\n0.781883 0.810743 0.147284 O\n0.881788 0.835310 0.592795 O\n0.263916 0.682755 0.637603 O\n0.207217 0.804737 0.348024 O\n0.712356 0.967548 0.863138 O\n0.105617 0.828095 0.916793 O\n0.297220 0.956626 0.637037 O\n",
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"elements": [
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"formula_full": "Li8 Zn8 B8 O24",
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{
"id": "mp-1103688",
"created_at": "2022-09-04T14:41:15.377958Z",
"structure_string": "Nd6 Pt8\n1.0\n4.416844 -6.864803 0.000000\n4.416844 6.864803 0.000000\n-6.252655 0.000000 5.247698\nNd Pt\n6 8\ndirect\n0.281289 0.405338 0.029271 Nd\n0.405338 0.029271 0.281289 Nd\n0.029271 0.281289 0.405338 Nd\n0.718711 0.594662 0.970729 Nd\n0.594662 0.970729 0.718711 Nd\n0.970729 0.718711 0.594662 Nd\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.553866 0.222663 0.058539 Pt\n0.222663 0.058539 0.553866 Pt\n0.058539 0.553866 0.222663 Pt\n0.446134 0.777337 0.941461 Pt\n0.777337 0.941461 0.446134 Pt\n0.941461 0.446134 0.777337 Pt\n",
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{
"id": "mp-1104380",
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"structure_string": "Nd2 Mg10 Ni2\n1.0\n4.144551 0.000000 0.000000\n-2.072275 5.212564 0.000000\n0.000000 0.000000 14.304070\nNd Mg Ni\n2 10 2\ndirect\n0.614545 0.229090 0.250000 Nd\n0.385455 0.770910 0.750000 Nd\n0.900838 0.801676 0.357975 Mg\n0.099162 0.198324 0.642025 Mg\n0.900838 0.801676 0.142025 Mg\n0.099162 0.198324 0.857975 Mg\n0.205565 0.411131 0.425639 Mg\n0.794435 0.588869 0.574361 Mg\n0.205565 0.411131 0.074361 Mg\n0.794435 0.588869 0.925639 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.316356 0.632711 0.250000 Ni\n0.683644 0.367289 0.750000 Ni\n",
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{
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{
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"structure_string": "Cu24 Sb4 As4\n1.0\n5.429828 -5.457257 0.000000\n5.429828 5.457257 0.000000\n0.000000 0.000000 7.721398\nCu Sb As\n24 4 4\ndirect\n0.503413 0.838118 0.544865 Cu\n0.791833 0.996897 0.420190 Cu\n0.672105 0.710655 0.250000 Cu\n0.503585 0.161851 0.954806 Cu\n0.205295 0.996607 0.088116 Cu\n0.336583 0.292116 0.250000 Cu\n0.503585 0.161851 0.545194 Cu\n0.205295 0.996607 0.411884 Cu\n0.503413 0.838118 0.955135 Cu\n0.791833 0.996897 0.079810 Cu\n0.663360 0.292068 0.250000 Cu\n0.328112 0.710152 0.250000 Cu\n0.838118 0.503413 0.044865 Cu\n0.996897 0.791833 0.920190 Cu\n0.710655 0.672105 0.750000 Cu\n0.161851 0.503585 0.454806 Cu\n0.996607 0.205295 0.588116 Cu\n0.292116 0.336583 0.750000 Cu\n0.161851 0.503585 0.045194 Cu\n0.996607 0.205295 0.911884 Cu\n0.838118 0.503413 0.455135 Cu\n0.996897 0.791833 0.579810 Cu\n0.292068 0.663360 0.750000 Cu\n0.710152 0.328112 0.750000 Cu\n0.500238 0.500238 0.500000 Sb\n0.248851 0.999695 0.750000 Sb\n0.999695 0.248851 0.250000 Sb\n0.500238 0.500238 0.000000 Sb\n0.500879 0.998765 0.250000 As\n0.998765 0.500879 0.750000 As\n0.749952 0.001039 0.750000 As\n0.001039 0.749952 0.250000 As\n",
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{
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"structure_string": "Mo2 S4\n1.0\n1.595158 -2.762894 0.000000\n1.595158 2.762894 0.000000\n0.000000 0.000000 24.879004\nMo S\n2 4\ndirect\n0.666667 0.333333 0.149514 Mo\n0.333333 0.666667 0.850486 Mo\n0.333333 0.666667 0.212414 S\n0.666667 0.333333 0.913386 S\n0.333333 0.666667 0.086614 S\n0.666667 0.333333 0.787586 S\n",
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{
"id": "mp-1213261",
"created_at": "2022-09-04T14:45:10.717620Z",
"structure_string": "Cs4 Tb8 Cl28\n1.0\n7.062361 0.000000 0.000000\n0.000000 12.772717 0.000000\n0.000000 0.000000 13.969756\nCs Tb Cl\n4 8 28\ndirect\n0.250000 0.803744 0.041243 Cs\n0.750000 0.196256 0.958757 Cs\n0.750000 0.303744 0.458757 Cs\n0.250000 0.696256 0.541243 Cs\n0.250000 0.459596 0.237450 Tb\n0.750000 0.540404 0.762550 Tb\n0.750000 0.959596 0.262550 Tb\n0.250000 0.040404 0.737450 Tb\n0.250000 0.156246 0.249879 Tb\n0.750000 0.843754 0.750121 Tb\n0.750000 0.656246 0.250121 Tb\n0.250000 0.343754 0.749879 Tb\n0.012972 0.306128 0.177905 Cl\n0.987028 0.693872 0.822095 Cl\n0.987028 0.806128 0.322095 Cl\n0.512972 0.693872 0.822095 Cl\n0.012972 0.193872 0.677905 Cl\n0.487028 0.306128 0.177905 Cl\n0.487028 0.193872 0.677905 Cl\n0.512972 0.806128 0.322095 Cl\n0.008667 0.574990 0.126777 Cl\n0.991333 0.425010 0.873223 Cl\n0.991333 0.074990 0.373223 Cl\n0.508667 0.425010 0.873223 Cl\n0.008667 0.925010 0.626777 Cl\n0.491333 0.574990 0.126777 Cl\n0.491333 0.925010 0.626777 Cl\n0.508667 0.074990 0.373223 Cl\n0.009082 0.040294 0.137744 Cl\n0.990918 0.959706 0.862256 Cl\n0.990918 0.540294 0.362256 Cl\n0.509082 0.959706 0.862256 Cl\n0.009082 0.459706 0.637744 Cl\n0.490918 0.040294 0.137744 Cl\n0.490918 0.459706 0.637744 Cl\n0.509082 0.540294 0.362256 Cl\n0.250000 0.311139 0.385363 Cl\n0.750000 0.688861 0.614637 Cl\n0.750000 0.811139 0.114637 Cl\n0.250000 0.188861 0.885363 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Tb",
"Cl"
],
"chemical_system": "Cl-Cs-Tb",
"density": 3.6839945359524493,
"density_atomic": 0.031742268993174845,
"volume": 1260.1493613642022,
"volume_molar": 18.97199208189833,
"formula_full": "Cs4 Tb8 Cl28",
"formula_reduced": "CsTb2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.64615688,
"energy_per_atom": -5.016153922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.45415688,
"band_gap": 4.5419,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.358000Z",
"spacegroup": 62
},
{
"id": "mp-863667",
"created_at": "2022-09-04T14:45:28.314770Z",
"structure_string": "Er2 Tl1 Ag1\n1.0\n0.000000 3.697482 3.697482\n3.697482 0.000000 3.697482\n3.697482 3.697482 0.000000\nEr Tl Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"Tl",
"Ag"
],
"chemical_system": "Ag-Er-Tl",
"density": 10.623079410036643,
"density_atomic": 0.03956505650560601,
"volume": 101.09931220326291,
"volume_molar": 15.220857220680873,
"formula_full": "Er2 Tl1 Ag1",
"formula_reduced": "Er2TlAg",
"formula_anonymous": "ABC2",
"energy": -15.69238042,
"energy_per_atom": -3.923095105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.69238042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.632000Z",
"spacegroup": 225
},
{
"id": "mp-567652",
"created_at": "2022-09-04T14:40:00.744084Z",
"structure_string": "Cs2 Li1 Y1 Cl6\n1.0\n0.000000 5.313830 5.313830\n5.313830 0.000000 5.313830\n5.313830 5.313830 0.000000\nCs Li Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.750319 0.249681 0.249681 Cl\n0.249681 0.249681 0.750319 Cl\n0.249681 0.750319 0.750319 Cl\n0.249681 0.750319 0.249681 Cl\n0.750319 0.249681 0.750319 Cl\n0.750319 0.750319 0.249681 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Li",
"Y",
"Cl"
],
"chemical_system": "Cl-Cs-Li-Y",
"density": 3.1782805592621783,
"density_atomic": 0.0333232257501026,
"volume": 300.09099584151784,
"volume_molar": 18.07190217766195,
"formula_full": "Cs2 Li1 Y1 Cl6",
"formula_reduced": "Cs2LiYCl6",
"formula_anonymous": "ABC2D6",
"energy": -46.14343772,
"energy_per_atom": -4.614343772,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -42.45943772,
"band_gap": 4.8986,
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"total_magnetization": 0.0001648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.341000Z",
"spacegroup": 225
}
]
}