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{
"id": "mp-1045304",
"created_at": "2022-09-04T14:47:59.285666Z",
"structure_string": "Zn2 Sb4 O12\n1.0\n5.255339 0.000000 0.000000\n0.000000 5.385906 0.000000\n0.000000 0.000000 7.628152\nZn Sb O\n2 4 12\ndirect\n0.511190 0.306881 0.500000 Zn\n0.011190 0.693119 0.000000 Zn\n0.501544 0.752814 0.749655 Sb\n0.001544 0.247186 0.750345 Sb\n0.001544 0.247186 0.249655 Sb\n0.501544 0.752814 0.250345 Sb\n0.673663 0.071714 0.314958 O\n0.173663 0.928286 0.185042 O\n0.807702 0.551114 0.689031 O\n0.307702 0.448886 0.810969 O\n0.307702 0.448886 0.189031 O\n0.807702 0.551114 0.310969 O\n0.173663 0.928286 0.814958 O\n0.673663 0.071714 0.685042 O\n0.134583 0.208511 0.500000 O\n0.634583 0.791489 0.000000 O\n0.398643 0.684766 0.500000 O\n0.898643 0.315234 0.000000 O\n",
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{
"id": "mp-1518664",
"created_at": "2022-09-04T14:47:59.162277Z",
"structure_string": "K1 La1 Nb2 O6\n1.0\n0.000000 -4.077794 -4.077794\n4.077794 0.000000 -4.077794\n4.077794 -4.077794 0.000000\nK La Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"formula_full": "K1 La1 Nb2 O6",
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"formula_anonymous": "ABC2D6",
"energy": -86.44711213,
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"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 225
},
{
"id": "mp-558553",
"created_at": "2022-09-04T14:48:08.136759Z",
"structure_string": "Sr4 Ti5 Si4 O22\n1.0\n2.841409 7.068252 0.000000\n-2.841409 7.068252 0.000000\n0.000000 4.970939 10.930398\nSr Ti Si O\n4 5 4 22\ndirect\n0.953765 0.953765 0.739638 Sr\n0.765080 0.765080 0.267265 Sr\n0.046235 0.046235 0.260362 Sr\n0.234920 0.234920 0.732735 Sr\n0.242356 0.757644 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.725480 0.725480 0.000756 Ti\n0.757644 0.242356 0.000000 Ti\n0.274520 0.274520 0.999244 Ti\n0.594304 0.594304 0.729385 Si\n0.157511 0.157511 0.453472 Si\n0.842489 0.842489 0.546528 Si\n0.405696 0.405696 0.270615 Si\n0.671701 0.202184 0.182199 O\n0.866389 0.345257 0.418227 O\n0.654743 0.133611 0.581773 O\n0.458238 0.957871 0.117933 O\n0.908002 0.908002 0.000020 O\n0.404843 0.404843 0.000976 O\n0.146666 0.146666 0.590562 O\n0.853334 0.853334 0.409438 O\n0.797816 0.328299 0.817801 O\n0.469255 0.469255 0.357198 O\n0.328299 0.797816 0.817801 O\n0.278665 0.278665 0.344782 O\n0.541762 0.042129 0.882067 O\n0.595157 0.595157 0.999024 O\n0.042129 0.541762 0.882067 O\n0.530745 0.530745 0.642802 O\n0.091998 0.091998 0.999980 O\n0.957871 0.458238 0.117933 O\n0.133611 0.654743 0.581773 O\n0.721335 0.721335 0.655218 O\n0.345257 0.866389 0.418227 O\n0.202184 0.671701 0.182199 O\n",
"nsites": 35,
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"elements": [
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],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.986917125483158,
"density_atomic": 0.07971798200344203,
"volume": 439.0477420576048,
"volume_molar": 7.554306580088767,
"formula_full": "Sr4 Ti5 Si4 O22",
"formula_reduced": "Sr4Ti5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -298.1978276,
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"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 12
},
{
"id": "mp-1227133",
"created_at": "2022-09-04T14:48:00.433908Z",
"structure_string": "Ca1 Mg2 Al4 Si1 O12\n1.0\n5.208602 0.006235 -0.898376\n2.595867 -4.590647 -0.465686\n-0.012862 -0.035143 -9.740592\nCa Mg Al Si O\n1 2 4 1 12\ndirect\n0.002433 0.999831 0.986759 Ca\n0.825100 0.345883 0.502004 Mg\n0.171287 0.653330 0.501530 Mg\n0.499313 0.005597 0.502936 Al\n0.272423 0.327480 0.208734 Al\n0.399354 0.329402 0.795348 Al\n0.725619 0.672761 0.795592 Al\n0.602574 0.670190 0.207403 Si\n0.545172 0.683848 0.379613 O\n0.227658 0.307188 0.392261 O\n0.462294 0.312760 0.609258 O\n0.763994 0.692423 0.608250 O\n0.355256 0.612367 0.153267 O\n0.936729 0.404532 0.152226 O\n0.676353 0.371069 0.852382 O\n0.048028 0.630129 0.849751 O\n0.844691 0.998884 0.409303 O\n0.159875 0.997151 0.589247 O\n0.569096 0.984860 0.144703 O\n0.412753 0.000315 0.859434 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Al-Ca-Mg-O-Si",
"density": 2.968230713835852,
"density_atomic": 0.08579518531858508,
"volume": 233.11331429302908,
"volume_molar": 7.019205958513704,
"formula_full": "Ca1 Mg2 Al4 Si1 O12",
"formula_reduced": "CaMg2Al4SiO12",
"formula_anonymous": "ABC2D4E12",
"energy": -147.58949959,
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"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 1
},
{
"id": "mp-30676",
"created_at": "2022-09-04T14:47:57.738929Z",
"structure_string": "Zr6 Ti4 Ga6\n1.0\n3.980754 -6.894868 0.000000\n3.980754 6.894868 0.000000\n0.000000 0.000000 5.497602\nZr Ti Ga\n6 4 6\ndirect\n0.242821 0.000000 0.250000 Zr\n0.242821 0.242821 0.750000 Zr\n0.000000 0.757179 0.750000 Zr\n0.000000 0.242821 0.250000 Zr\n0.757179 0.757179 0.250000 Zr\n0.757179 0.000000 0.750000 Zr\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.000000 Ti\n0.598499 0.000000 0.250000 Ga\n0.401501 0.000000 0.750000 Ga\n0.000000 0.598499 0.250000 Ga\n0.000000 0.401501 0.750000 Ga\n0.598499 0.598499 0.750000 Ga\n0.401501 0.401501 0.250000 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Ti-Zr",
"density": 6.367136630229331,
"density_atomic": 0.053018250755589365,
"volume": 301.7828723501072,
"volume_molar": 11.358618351559109,
"formula_full": "Zr6 Ti4 Ga6",
"formula_reduced": "Zr3Ti2Ga3",
"formula_anonymous": "A2B3C3",
"energy": -109.23584201,
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"updated_at": "2021-11-28T01:38:27Z",
"spacegroup": 193
},
{
"id": "mp-1101049",
"created_at": "2022-09-04T14:47:57.926590Z",
"structure_string": "Ti5 Tl1 S8\n1.0\n3.394177 -0.086198 -0.900955\n-0.430720 8.518392 -2.286043\n0.610617 0.176438 9.081241\nTi Tl S\n5 1 8\ndirect\n0.206866 0.846464 0.418792 Ti\n0.844190 0.504620 0.679315 Ti\n0.155810 0.495380 0.320685 Ti\n0.793134 0.153536 0.581208 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Tl\n0.075454 0.666107 0.151378 S\n0.337199 0.008500 0.675195 S\n0.417675 0.670454 0.823232 S\n0.737171 0.666747 0.480776 S\n0.262829 0.333253 0.519224 S\n0.582325 0.329546 0.176768 S\n0.662801 0.991500 0.324805 S\n0.924546 0.333893 0.848622 S\n",
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"elements": [
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],
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"density_atomic": 0.05214691906189502,
"volume": 268.47223674677514,
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"formula_full": "Ti5 Tl1 S8",
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"energy": -97.33391317,
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},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 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0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 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