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{
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{
"id": "mp-1223648",
"created_at": "2022-09-04T14:48:21.794713Z",
"structure_string": "K2 Br1 Cl1\n1.0\n7.676444 -2.310981 0.000000\n7.676444 2.310981 0.000000\n6.980727 0.000000 3.941812\nK Br Cl\n2 1 1\ndirect\n0.253643 0.253643 0.253643 K\n0.746357 0.746357 0.746357 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "K2 Br1 Cl1",
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{
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"created_at": "2022-09-04T14:48:19.002862Z",
"structure_string": "In5 Sn1 Sb3 Te1\n1.0\n6.680749 0.000000 0.000000\n3.339365 7.448145 0.000000\n3.336273 0.022343 7.463465\nIn Sn Sb Te\n5 1 3 1\ndirect\n0.997394 0.003670 0.998136 In\n0.404334 0.809283 0.396216 In\n0.786851 0.598856 0.810251 In\n0.205675 0.394449 0.187343 In\n0.609246 0.193115 0.608040 In\n0.652504 0.298450 0.900611 Sn\n0.045112 0.099559 0.299540 Sb\n0.448362 0.899493 0.700593 Sb\n0.852412 0.701303 0.100118 Sb\n0.248110 0.501821 0.499152 Te\n",
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"volume": 371.3759525479713,
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"formula_full": "In5 Sn1 Sb3 Te1",
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"formula_anonymous": "ABC3D5",
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"updated_at": "2021-11-28T01:38:46.668000Z",
"spacegroup": 1
},
{
"id": "mp-1216751",
"created_at": "2022-09-04T14:48:21.796770Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.693660 0.000000 0.000000\n0.000000 4.693660 0.000000\n0.000000 0.000000 9.078850\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499120 Ti\n0.000000 0.000000 0.999120 Ti\n0.500000 0.500000 0.833090 Nb\n0.000000 0.000000 0.333090 Nb\n0.500000 0.500000 0.167261 Ga\n0.000000 0.000000 0.667261 Ga\n0.195129 0.804871 0.165055 O\n0.199858 0.800142 0.499840 O\n0.193900 0.806100 0.835369 O\n0.804871 0.195129 0.165055 O\n0.800142 0.199858 0.499840 O\n0.806100 0.193900 0.835369 O\n0.300142 0.300142 0.999840 O\n0.306100 0.306100 0.335369 O\n0.304871 0.304871 0.665055 O\n0.699858 0.699858 0.999840 O\n0.693900 0.693900 0.335369 O\n0.695129 0.695129 0.665055 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ga-Nb-O-Ti",
"density": 5.089149944020281,
"density_atomic": 0.08999500604877109,
"volume": 200.01109828522308,
"volume_molar": 6.691638819087823,
"formula_full": "Ti2 Nb2 Ga2 O12",
"formula_reduced": "TiNbGaO6",
"formula_anonymous": "ABCD6",
"energy": -154.08629116,
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"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.691000Z",
"spacegroup": 102
},
{
"id": "mp-1111434",
"created_at": "2022-09-04T14:48:24.548855Z",
"structure_string": "Cs2 Na1 Mo1 Cl6\n1.0\n0.000000 5.304487 5.304487\n5.304487 0.000000 5.304487\n5.304487 5.304487 0.000000\nCs Na Mo 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 Na\n0.000000 0.000000 0.000000 Mo\n0.766871 0.233129 0.233129 Cl\n0.233129 0.233129 0.766871 Cl\n0.233129 0.766871 0.766871 Cl\n0.233129 0.766871 0.233129 Cl\n0.766871 0.233129 0.766871 Cl\n0.766871 0.766871 0.233129 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
"Cl"
],
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"density": 3.3235085747546864,
"density_atomic": 0.0334996165642345,
"volume": 298.51087939544925,
"volume_molar": 17.97674534110779,
"formula_full": "Cs2 Na1 Mo1 Cl6",
"formula_reduced": "Cs2NaMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.12519897,
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"updated_at": "2021-11-28T01:39:28.051000Z",
"spacegroup": 225
},
{
"id": "mp-1173631",
"created_at": "2022-09-04T14:48:18.771984Z",
"structure_string": "Na4 Mg12 Si16 O44 F4\n1.0\n8.286284 0.000000 0.000000\n1.350816 9.945372 0.000000\n2.365525 0.275088 11.451664\nNa Mg Si O F\n4 12 16 44 4\ndirect\n0.749830 0.270122 0.203544 Na\n0.476801 0.223049 0.556317 Na\n0.250170 0.729878 0.796456 Na\n0.523199 0.776951 0.443683 Na\n0.896004 0.738966 0.739093 Mg\n0.073858 0.776381 0.041253 Mg\n0.429825 0.884742 0.117600 Mg\n0.103996 0.261034 0.260907 Mg\n0.803397 0.019192 0.474185 Mg\n0.196603 0.980808 0.525815 Mg\n0.570175 0.115258 0.882400 Mg\n0.926142 0.223619 0.958747 Mg\n0.842406 0.294664 0.707806 Mg\n0.424759 0.321116 0.053790 Mg\n0.575241 0.678884 0.946210 Mg\n0.157594 0.705336 0.292194 Mg\n0.204399 0.079637 0.022346 Si\n0.518808 0.954328 0.697028 Si\n0.863620 0.029627 0.683372 Si\n0.207785 0.107059 0.749146 Si\n0.792215 0.892941 0.250854 Si\n0.136380 0.970373 0.316628 Si\n0.766364 0.535800 0.570396 Si\n0.481192 0.045672 0.302972 Si\n0.031299 0.480548 0.108692 Si\n0.795601 0.920363 0.977654 Si\n0.489976 0.562203 0.204059 Si\n0.816013 0.588753 0.296241 Si\n0.183987 0.411247 0.703759 Si\n0.510024 0.437797 0.795941 Si\n0.968701 0.519452 0.891308 Si\n0.233636 0.464200 0.429604 Si\n0.792431 0.668625 0.623282 O\n0.146895 0.121341 0.893337 O\n0.236712 0.913776 0.029565 O\n0.957084 0.844516 0.888902 O\n0.853105 0.878659 0.106663 O\n0.005868 0.626729 0.193166 O\n0.392518 0.066842 0.435563 O\n0.656698 0.614011 0.229199 O\n0.382272 0.138505 0.014696 O\n0.026060 0.090044 0.396126 O\n0.222295 0.846590 0.392164 O\n0.276683 0.961761 0.678172 O\n0.723317 0.038239 0.321828 O\n0.777705 0.153410 0.607836 O\n0.973940 0.909956 0.603874 O\n0.617728 0.861495 0.985304 O\n0.297958 0.034872 0.235131 O\n0.343302 0.385989 0.770801 O\n0.793296 0.756002 0.338382 O\n0.638446 0.445352 0.662993 O\n0.607482 0.933158 0.564437 O\n0.994132 0.373271 0.806834 O\n0.042916 0.155484 0.111098 O\n0.265483 0.464256 0.562751 O\n0.206704 0.243998 0.661618 O\n0.428724 0.098239 0.759846 O\n0.800417 0.615063 0.877098 O\n0.763288 0.086224 0.970435 O\n0.979695 0.110190 0.747150 O\n0.207569 0.331375 0.376718 O\n0.097736 0.573842 0.754583 O\n0.457100 0.572437 0.868502 O\n0.612437 0.312457 0.860523 O\n0.918231 0.414141 0.018959 O\n0.081769 0.585859 0.981041 O\n0.387563 0.687543 0.139477 O\n0.542900 0.427563 0.131498 O\n0.902264 0.426158 0.245417 O\n0.020305 0.889810 0.252850 O\n0.199583 0.384937 0.122902 O\n0.571276 0.901761 0.240154 O\n0.734517 0.535744 0.437249 O\n0.361554 0.554648 0.337007 O\n0.702042 0.965128 0.764869 O\n0.485438 0.817275 0.778756 F\n0.514562 0.182725 0.221244 F\n0.929732 0.413598 0.570518 F\n0.070268 0.586402 0.429482 F\n",
"nsites": 80,
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"elements": [
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"Mg",
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"O",
"F"
],
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"density": 2.8380609239043215,
"density_atomic": 0.08476967999365449,
"volume": 943.733655783394,
"volume_molar": 7.104121143846233,
"formula_full": "Na4 Mg12 Si16 O44 F4",
"formula_reduced": "NaMg3Si4O11F",
"formula_anonymous": "ABC3D4E11",
"energy": -575.95231002,
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"updated_at": "2021-11-28T01:38:50.383000Z",
"spacegroup": 2
},
{
"id": "mp-1223760",
"created_at": "2022-09-04T14:48:24.332934Z",
"structure_string": "K4 Sb2 O5\n1.0\n1.965477 -9.285516 0.000000\n1.965477 9.285516 0.000000\n0.000000 0.000000 6.475686\nK Sb O\n4 2 5\ndirect\n0.902023 0.097977 0.500000 K\n0.097202 0.902798 0.000000 K\n0.237348 0.762652 0.500000 K\n0.763694 0.236306 0.000000 K\n0.587175 0.412825 0.500000 Sb\n0.416885 0.583115 0.000000 Sb\n0.652676 0.347324 0.268971 O\n0.347927 0.652073 0.228098 O\n0.652676 0.347324 0.731029 O\n0.347927 0.652073 0.771902 O\n0.048668 0.951332 0.500000 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.3714699372831243,
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"volume": 236.3686019404353,
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"formula_full": "K4 Sb2 O5",
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"formula_anonymous": "A2B4C5",
"energy": -56.579508360000005,
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"updated_at": "2021-11-28T01:39:30.331000Z",
"spacegroup": 38
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{
"id": "mp-1209421",
"created_at": "2022-09-04T14:48:17.400414Z",
"structure_string": "Rb2 Sm2 Cl8 O8\n1.0\n7.085798 0.000000 0.000000\n0.000000 8.402903 0.000000\n0.000000 0.000000 8.704910\nRb Sm Cl O\n2 2 8 8\ndirect\n0.000000 0.090108 0.000000 Rb\n0.500000 0.909892 0.500000 Rb\n0.000000 0.409184 0.500000 Sm\n0.500000 0.590816 0.000000 Sm\n0.173235 0.590793 0.208869 Cl\n0.826765 0.590793 0.791131 Cl\n0.326765 0.409207 0.708869 Cl\n0.673235 0.409207 0.291131 Cl\n0.151742 0.173934 0.337870 Cl\n0.848258 0.173934 0.662130 Cl\n0.348258 0.826066 0.837870 Cl\n0.651742 0.826066 0.162130 Cl\n0.439693 0.161570 0.051270 O\n0.560307 0.161570 0.948730 O\n0.060307 0.838430 0.551270 O\n0.939693 0.838430 0.448730 O\n0.233033 0.571325 0.394486 O\n0.766967 0.571325 0.605514 O\n0.266967 0.428675 0.894486 O\n0.733033 0.428675 0.105514 O\n",
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"formula_full": "Rb2 Sm2 Cl8 O8",
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{
"id": "mp-1043702",
"created_at": "2022-09-04T14:48:22.113561Z",
"structure_string": "Ca4 Si16 W4 O40\n1.0\n7.599491 0.000000 0.000000\n0.000000 7.599491 0.000000\n0.000000 0.000000 15.527938\nCa Si W O\n4 16 4 40\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.161733 0.251949 0.650309 Si\n0.838267 0.748051 0.650309 Si\n0.251949 0.161733 0.849691 Si\n0.751949 0.338267 0.650309 Si\n0.248051 0.661733 0.650309 Si\n0.338267 0.751949 0.849691 Si\n0.661733 0.248051 0.849691 Si\n0.748051 0.838267 0.849691 Si\n0.338267 0.248051 0.349691 Si\n0.661733 0.751949 0.349691 Si\n0.248051 0.338267 0.150309 Si\n0.748051 0.161733 0.349691 Si\n0.251949 0.838267 0.349691 Si\n0.161733 0.748051 0.150309 Si\n0.838267 0.251949 0.150309 Si\n0.751949 0.661733 0.150309 Si\n0.500000 0.000000 0.582173 W\n0.000000 0.500000 0.917827 W\n0.000000 0.500000 0.417827 W\n0.500000 0.000000 0.082173 W\n0.235236 0.109597 0.582290 O\n0.764764 0.890403 0.582290 O\n0.109597 0.235236 0.917710 O\n0.609597 0.264764 0.582290 O\n0.390403 0.735236 0.582290 O\n0.264764 0.609597 0.917710 O\n0.735236 0.390403 0.917710 O\n0.890403 0.764764 0.917710 O\n0.264764 0.390403 0.417710 O\n0.735236 0.609597 0.417710 O\n0.390403 0.264764 0.082290 O\n0.890403 0.235236 0.417710 O\n0.109597 0.764764 0.417710 O\n0.235236 0.890403 0.082290 O\n0.764764 0.109597 0.082290 O\n0.255858 0.051780 0.367713 O\n0.609597 0.735236 0.082290 O\n0.755858 0.551780 0.632287 O\n0.448220 0.244142 0.867713 O\n0.948220 0.255858 0.632287 O\n0.051780 0.744142 0.632287 O\n0.255858 0.948220 0.867713 O\n0.744142 0.051780 0.867713 O\n0.551780 0.755858 0.867713 O\n0.698777 0.698777 0.250000 O\n0.801223 0.198777 0.250000 O\n0.198777 0.801223 0.250000 O\n0.301223 0.301223 0.250000 O\n0.801223 0.801223 0.750000 O\n0.698777 0.301223 0.750000 O\n0.301223 0.698777 0.750000 O\n0.198777 0.198777 0.750000 O\n0.948220 0.744142 0.132287 O\n0.755858 0.448220 0.132287 O\n0.244142 0.551780 0.132287 O\n0.448220 0.755858 0.367713 O\n0.551780 0.244142 0.367713 O\n0.051780 0.255858 0.132287 O\n0.744142 0.948220 0.367713 O\n0.244142 0.448220 0.632287 O\n",
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"formula_full": "Ca4 Si16 W4 O40",
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{
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{
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{
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