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{
"id": "mp-1018652",
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"structure_string": "K2 Cd2 Sb2\n1.0\n4.852242 0.000000 0.000000\n0.000000 4.852242 0.000000\n0.000000 0.000000 8.408167\nK Cd Sb\n2 2 2\ndirect\n0.000000 0.500000 0.342812 K\n0.500000 0.000000 0.657188 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.788254 Sb\n0.500000 0.000000 0.211746 Sb\n",
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{
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},
{
"id": "mp-1196917",
"created_at": "2022-09-04T14:40:18.627205Z",
"structure_string": "B4 Mo2 Pb12 O24\n1.0\n3.231465 -9.366622 0.000000\n3.231465 9.366622 0.000000\n0.000000 0.000000 11.929326\nB Mo Pb O\n4 2 12 24\ndirect\n0.746105 0.253895 0.500000 B\n0.746105 0.253895 0.000000 B\n0.253895 0.746105 0.500000 B\n0.253895 0.746105 0.000000 B\n0.266627 0.266627 0.250000 Mo\n0.733373 0.733373 0.750000 Mo\n0.096062 0.510336 0.250000 Pb\n0.489664 0.903938 0.750000 Pb\n0.903938 0.489664 0.750000 Pb\n0.510336 0.096062 0.250000 Pb\n0.867370 0.654942 0.407904 Pb\n0.345058 0.132630 0.592096 Pb\n0.867370 0.654942 0.092096 Pb\n0.345058 0.132630 0.907904 Pb\n0.132630 0.345058 0.592096 Pb\n0.654942 0.867370 0.407904 Pb\n0.132630 0.345058 0.907904 Pb\n0.654942 0.867370 0.092096 Pb\n0.162338 0.727922 0.403117 O\n0.272078 0.837662 0.596883 O\n0.162338 0.727922 0.096883 O\n0.272078 0.837662 0.903117 O\n0.837662 0.272078 0.596883 O\n0.727922 0.162338 0.403117 O\n0.837662 0.272078 0.903117 O\n0.727922 0.162338 0.096883 O\n0.671264 0.328736 0.500000 O\n0.671264 0.328736 0.000000 O\n0.328736 0.671264 0.500000 O\n0.328736 0.671264 0.000000 O\n0.780578 0.483126 0.250000 O\n0.516874 0.219422 0.750000 O\n0.219422 0.516874 0.750000 O\n0.483126 0.780578 0.250000 O\n0.175926 0.020291 0.250000 O\n0.979709 0.824074 0.750000 O\n0.824074 0.979709 0.750000 O\n0.020291 0.175926 0.250000 O\n0.424400 0.424400 0.373815 O\n0.575600 0.575600 0.626185 O\n0.424400 0.424400 0.126185 O\n0.575600 0.575600 0.873815 O\n",
"nsites": 42,
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],
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"formula_full": "B4 Mo2 Pb12 O24",
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"spacegroup": 63
},
{
"id": "mp-1204528",
"created_at": "2022-09-04T14:40:18.633977Z",
"structure_string": "Th20 Sn16\n1.0\n-8.313845 0.000000 0.000000\n0.000000 0.000000 -8.443762\n0.000000 -15.849088 0.000000\nTh Sn\n20 16\ndirect\n0.372161 0.837551 0.877941 Th\n0.872161 0.662449 0.622059 Th\n0.627839 0.162449 0.377941 Th\n0.127839 0.337551 0.122059 Th\n0.627839 0.162449 0.122059 Th\n0.127839 0.337551 0.377941 Th\n0.372161 0.837551 0.622059 Th\n0.872161 0.662449 0.877941 Th\n0.519250 0.320440 0.900804 Th\n0.019250 0.179560 0.599196 Th\n0.480750 0.679560 0.400804 Th\n0.980750 0.820440 0.099196 Th\n0.480750 0.679560 0.099196 Th\n0.980750 0.820440 0.400804 Th\n0.519250 0.320440 0.599196 Th\n0.019250 0.179560 0.900804 Th\n0.192105 0.498215 0.750000 Th\n0.692105 0.001785 0.750000 Th\n0.807895 0.501785 0.250000 Th\n0.307895 0.998215 0.250000 Th\n0.288389 0.032908 0.042710 Sn\n0.788389 0.467092 0.457290 Sn\n0.711611 0.967092 0.542710 Sn\n0.211611 0.532908 0.957290 Sn\n0.711611 0.967092 0.957290 Sn\n0.211611 0.532908 0.542710 Sn\n0.288389 0.032908 0.457290 Sn\n0.788389 0.467092 0.042710 Sn\n0.565819 0.611514 0.750000 Sn\n0.065819 0.888486 0.750000 Sn\n0.434181 0.388486 0.250000 Sn\n0.934181 0.111514 0.250000 Sn\n0.322233 0.140304 0.750000 Sn\n0.822233 0.359696 0.750000 Sn\n0.677767 0.859696 0.250000 Sn\n0.177767 0.640304 0.250000 Sn\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Sn-Th",
"density": 9.760963984219526,
"density_atomic": 0.03235640903897424,
"volume": 1112.6080139683284,
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"formula_full": "Th20 Sn16",
"formula_reduced": "Th5Sn4",
"formula_anonymous": "A4B5",
"energy": -231.79866386,
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"updated_at": "2021-11-28T01:34:48.164000Z",
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},
{
"id": "mp-8361",
"created_at": "2022-09-04T14:40:18.643925Z",
"structure_string": "Cs4 Te4\n1.0\n5.104116 0.000000 0.000000\n0.000000 6.323351 0.000000\n0.000000 0.000000 11.822445\nCs Te\n4 4\ndirect\n0.500000 0.822000 0.364206 Cs\n0.500000 0.178000 0.635794 Cs\n0.500000 0.322000 0.135794 Cs\n0.500000 0.678000 0.864206 Cs\n0.000000 0.364709 0.404641 Te\n0.000000 0.635291 0.595359 Te\n0.000000 0.864709 0.095359 Te\n0.000000 0.135291 0.904641 Te\n",
"nsites": 8,
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"elements": [
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"volume": 381.57079575139926,
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"formula_full": "Cs4 Te4",
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"updated_at": "2021-11-28T01:34:53.467000Z",
"spacegroup": 55
},
{
"id": "mp-1025174",
"created_at": "2022-09-04T14:40:18.649107Z",
"structure_string": "U2 Mo2 C3\n1.0\n1.580148 5.955242 0.000000\n-1.580148 5.955242 0.000000\n0.000000 2.077408 5.176442\nU Mo C\n2 2 3\ndirect\n0.602581 0.602581 0.191423 U\n0.397419 0.397419 0.808577 U\n0.845818 0.845818 0.336325 Mo\n0.154182 0.154182 0.663675 Mo\n0.749980 0.749980 0.758171 C\n0.250020 0.250020 0.241829 C\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1103178",
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"structure_string": "Cs2 Nd2 Cd2 Te6\n1.0\n4.629762 0.000000 0.000000\n-2.314881 8.677243 0.000000\n0.000000 0.000000 12.139274\nCs Nd Cd Te\n2 2 2 6\ndirect\n0.747440 0.494880 0.750000 Cs\n0.252560 0.505120 0.250000 Cs\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.461391 0.922782 0.750000 Cd\n0.538609 0.077218 0.250000 Cd\n0.376888 0.753776 0.948522 Te\n0.623112 0.246224 0.051478 Te\n0.376888 0.753776 0.551478 Te\n0.623112 0.246224 0.448522 Te\n0.064337 0.128674 0.750000 Te\n0.935663 0.871326 0.250000 Te\n",
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{
"id": "mp-1217268",
"created_at": "2022-09-04T14:40:18.657435Z",
"structure_string": "Tm16 Pb8 S32\n1.0\n3.941896 -14.263205 0.000000\n3.941896 14.263205 0.000000\n0.000000 0.000000 12.077418\nTm Pb S\n16 8 32\ndirect\n0.068285 0.931715 0.911948 Tm\n0.931715 0.068285 0.411948 Tm\n0.568838 0.431162 0.919864 Tm\n0.431162 0.568838 0.419864 Tm\n0.430209 0.069788 0.787405 Tm\n0.930212 0.569791 0.787405 Tm\n0.569791 0.930212 0.287405 Tm\n0.069788 0.430209 0.287405 Tm\n0.326806 0.172165 0.266703 Tm\n0.827835 0.673194 0.266703 Tm\n0.673194 0.827835 0.766703 Tm\n0.172165 0.326806 0.766703 Tm\n0.674307 0.325693 0.433008 Tm\n0.325693 0.674307 0.933008 Tm\n0.175126 0.824874 0.429862 Tm\n0.824874 0.175126 0.929862 Tm\n0.537965 0.462035 0.619739 Pb\n0.462035 0.537965 0.119739 Pb\n0.047123 0.952877 0.563640 Pb\n0.952877 0.047123 0.063640 Pb\n0.462173 0.040886 0.096466 Pb\n0.959114 0.537827 0.096466 Pb\n0.537827 0.959114 0.596466 Pb\n0.040886 0.462173 0.596466 Pb\n0.516608 0.483392 0.317939 S\n0.483392 0.516608 0.817939 S\n0.708174 0.291826 0.645555 S\n0.291826 0.708174 0.145555 S\n0.161964 0.838036 0.936464 S\n0.838036 0.161964 0.436464 S\n0.662836 0.337164 0.938498 S\n0.337164 0.662836 0.438498 S\n0.361091 0.136716 0.475809 S\n0.863284 0.638909 0.475809 S\n0.638909 0.863284 0.975809 S\n0.136716 0.361091 0.975809 S\n0.208571 0.791429 0.644953 S\n0.791429 0.208571 0.144953 S\n0.486209 0.017107 0.384169 S\n0.982893 0.513791 0.384169 S\n0.513791 0.982893 0.884169 S\n0.017107 0.486209 0.884169 S\n0.639886 0.360114 0.225414 S\n0.360114 0.639886 0.725414 S\n0.288297 0.206711 0.058023 S\n0.793289 0.711703 0.058023 S\n0.711703 0.793289 0.558023 S\n0.206711 0.288297 0.558023 S\n0.019952 0.980048 0.333981 S\n0.980048 0.019952 0.833981 S\n0.339710 0.165654 0.767481 S\n0.834346 0.660290 0.767481 S\n0.660290 0.834346 0.267481 S\n0.165654 0.339710 0.267481 S\n0.140304 0.859696 0.222822 S\n0.859696 0.140304 0.722822 S\n",
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{
"id": "mp-1247116",
"created_at": "2022-09-04T14:40:18.666698Z",
"structure_string": "In16 Te12 N8\n1.0\n6.904716 0.000000 -0.000000\n0.000000 12.241314 0.000000\n0.000000 0.000000 11.617224\nIn Te N\n16 12 8\ndirect\n0.740883 0.250000 0.946829 In\n0.240883 0.250000 0.553171 In\n0.259117 0.750000 0.053171 In\n0.759117 0.750000 0.446829 In\n0.876192 0.250000 0.389722 In\n0.376192 0.250000 0.110278 In\n0.123808 0.750000 0.610278 In\n0.623808 0.750000 0.889722 In\n0.635411 0.523736 0.106369 In\n0.135411 0.976264 0.393631 In\n0.364589 0.023736 0.893631 In\n0.864589 0.476264 0.606369 In\n0.364589 0.476264 0.893631 In\n0.864589 0.023736 0.606369 In\n0.635411 0.976264 0.106369 In\n0.135411 0.523736 0.393631 In\n0.982215 0.250000 0.152468 Te\n0.482215 0.250000 0.347532 Te\n0.017785 0.750000 0.847532 Te\n0.517785 0.750000 0.652468 Te\n0.543498 0.557653 0.346296 Te\n0.043498 0.942347 0.153704 Te\n0.456502 0.057653 0.653704 Te\n0.956502 0.442347 0.846296 Te\n0.456502 0.442347 0.653704 Te\n0.956502 0.057653 0.846296 Te\n0.543498 0.942347 0.346296 Te\n0.043498 0.557653 0.153704 Te\n0.470975 0.624172 0.984240 N\n0.970975 0.875828 0.515760 N\n0.529025 0.124172 0.015760 N\n0.029025 0.375828 0.484240 N\n0.529025 0.375828 0.015760 N\n0.029025 0.124172 0.484240 N\n0.470975 0.875828 0.984240 N\n0.970975 0.624172 0.515760 N\n",
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{
"id": "mp-1192790",
"created_at": "2022-09-04T14:40:18.669109Z",
"structure_string": "Cs2 Sb2 H8 O10\n1.0\n6.371128 -0.041462 -2.232083\n-2.867775 6.143433 -0.078545\n-0.088149 0.011998 7.596456\nCs Sb H O\n2 2 8 10\ndirect\n0.828131 0.991410 0.714197 Cs\n0.171869 0.008590 0.285803 Cs\n0.537176 0.366862 0.858969 Sb\n0.462824 0.633138 0.141031 Sb\n0.286312 0.542444 0.684429 H\n0.713688 0.457556 0.315571 H\n0.904589 0.373911 0.119729 H\n0.095411 0.626089 0.880271 H\n0.719710 0.480283 0.614490 H\n0.280290 0.519717 0.385510 H\n0.341531 0.954396 0.809892 H\n0.658469 0.045604 0.190108 H\n0.314118 0.327891 0.992623 O\n0.685882 0.672109 0.007377 O\n0.340472 0.452337 0.628866 O\n0.659528 0.547663 0.371134 O\n0.738556 0.265790 0.067960 O\n0.261444 0.734210 0.932040 O\n0.779515 0.441130 0.741918 O\n0.220485 0.558870 0.258082 O\n0.357473 0.060505 0.719565 O\n0.642527 0.939495 0.280435 O\n",
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"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "Cs-H-O-Sb",
"density": 3.809104732410486,
"density_atomic": 0.07450042096126482,
"volume": 295.30034483212535,
"volume_molar": 8.083364741161807,
"formula_full": "Cs2 Sb2 H8 O10",
"formula_reduced": "CsSbH4O5",
"formula_anonymous": "ABC4D5",
"energy": -122.48247006,
"energy_per_atom": -5.567385002727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -115.61247006,
"band_gap": 3.4555,
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"updated_at": "2021-11-28T01:34:54.461000Z",
"spacegroup": 2
},
{
"id": "mp-1517501",
"created_at": "2022-09-04T14:40:18.670905Z",
"structure_string": "Na1 Y1 Sn1 W1 O6\n1.0\n0.000000 -4.173270 -4.173270\n4.173270 -0.000000 -4.173270\n4.173270 -4.173270 -0.000000\nNa Y Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 W\n0.766872 0.233128 0.233128 O\n0.233128 0.766872 0.766872 O\n0.766872 0.233128 0.766872 O\n0.233128 0.766872 0.233128 O\n0.766872 0.766872 0.233128 O\n0.233128 0.233128 0.766872 O\n",
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],
"chemical_system": "Na-O-Sn-W-Y",
"density": 5.830906396150735,
"density_atomic": 0.0687924147343305,
"volume": 145.3648638242895,
"volume_molar": 8.754076715081032,
"formula_full": "Na1 Y1 Sn1 W1 O6",
"formula_reduced": "NaYSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.75868391,
"energy_per_atom": -7.875868391,
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"energy_uncorrected": -70.19868391,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:48.037000Z",
"spacegroup": 216
},
{
"id": "mp-1246567",
"created_at": "2022-09-04T14:40:18.674368Z",
"structure_string": "In2 Ga4 N6\n1.0\n5.777147 0.001644 0.000000\n-2.885892 4.999963 0.000000\n0.000000 0.000000 5.390303\nIn Ga N\n2 4 6\ndirect\n0.000000 0.674735 0.489696 In\n0.000000 0.325265 0.989696 In\n0.340940 0.333852 0.492575 Ga\n0.659060 0.992912 0.492575 Ga\n0.659060 0.666148 0.992575 Ga\n0.340940 0.007088 0.992575 Ga\n0.360504 0.333679 0.858883 N\n0.639496 0.973174 0.858883 N\n0.639496 0.666321 0.358883 N\n0.360504 0.026826 0.358883 N\n0.000000 0.692555 0.895389 N\n0.000000 0.307445 0.395389 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"In",
"Ga",
"N"
],
"chemical_system": "Ga-In-N",
"density": 6.318627091199959,
"density_atomic": 0.0770577869679244,
"volume": 155.72728561482108,
"volume_molar": 7.815096951209799,
"formula_full": "In2 Ga4 N6",
"formula_reduced": "InGa2N3",
"formula_anonymous": "AB2C3",
"energy": -73.04373452,
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"updated_at": "2021-11-28T01:34:50.972000Z",
"spacegroup": 36
}
]
}