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{
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{
"id": "mp-759866",
"created_at": "2022-09-04T14:46:38.910954Z",
"structure_string": "Te4 H12 C4 Cl12\n1.0\n6.687362 0.000000 0.000000\n0.000000 10.559015 0.000000\n0.000000 5.368231 9.508353\nTe H C Cl\n4 12 4 12\ndirect\n0.397082 0.322681 0.764045 Te\n0.897082 0.677319 0.735955 Te\n0.102918 0.322681 0.264045 Te\n0.602918 0.677319 0.235955 Te\n0.692775 0.180873 0.944339 H\n0.600862 0.324108 0.974899 H\n0.100862 0.675892 0.525101 H\n0.962088 0.843968 0.458503 H\n0.192775 0.819127 0.555661 H\n0.462088 0.156032 0.041497 H\n0.537912 0.843968 0.958503 H\n0.807225 0.180873 0.444339 H\n0.037912 0.156032 0.541497 H\n0.899138 0.324108 0.474899 H\n0.399138 0.675892 0.025101 H\n0.307225 0.819127 0.055661 H\n0.560283 0.233705 0.957919 C\n0.060283 0.766295 0.542081 C\n0.939717 0.233705 0.457919 C\n0.439717 0.766295 0.042081 C\n0.117222 0.161470 0.865782 Cl\n0.736511 0.497433 0.640280 Cl\n0.236511 0.502567 0.859720 Cl\n0.453470 0.846461 0.296734 Cl\n0.617222 0.838530 0.634218 Cl\n0.953470 0.153539 0.203266 Cl\n0.046530 0.846461 0.796734 Cl\n0.382778 0.161470 0.365782 Cl\n0.546530 0.153539 0.703266 Cl\n0.763489 0.497433 0.140280 Cl\n0.263489 0.502567 0.359720 Cl\n0.882778 0.838530 0.134218 Cl\n",
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"elements": [
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"density": 2.4632789585076202,
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"volume": 671.4034005157833,
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"formula_full": "Te4 H12 C4 Cl12",
"formula_reduced": "TeH3CCl3",
"formula_anonymous": "ABC3D3",
"energy": -131.95627536,
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"spacegroup": 14
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{
"id": "mp-1200627",
"created_at": "2022-09-04T14:46:38.917530Z",
"structure_string": "Ta12 Cr32 Si32\n1.0\n0.000000 0.000000 4.812015\n13.088232 0.000000 0.000000\n0.000000 15.669586 0.000000\nTa Cr Si\n12 32 32\ndirect\n0.250000 0.564234 0.305031 Ta\n0.250000 0.064234 0.194969 Ta\n0.750000 0.435766 0.694969 Ta\n0.750000 0.935766 0.805031 Ta\n0.250000 0.865123 0.457915 Ta\n0.250000 0.365123 0.042085 Ta\n0.750000 0.134877 0.542085 Ta\n0.750000 0.634877 0.957915 Ta\n0.250000 0.751439 0.028266 Ta\n0.250000 0.251439 0.471734 Ta\n0.750000 0.248561 0.971734 Ta\n0.750000 0.748561 0.528266 Ta\n0.993048 0.866433 0.172169 Cr\n0.506952 0.366433 0.327831 Cr\n0.493048 0.133567 0.827831 Cr\n0.006952 0.633567 0.672169 Cr\n0.006952 0.133567 0.827831 Cr\n0.493048 0.633567 0.672169 Cr\n0.506952 0.866433 0.172169 Cr\n0.993048 0.366433 0.327831 Cr\n0.010391 0.560222 0.122438 Cr\n0.489609 0.060222 0.377562 Cr\n0.510391 0.439778 0.877562 Cr\n0.989609 0.939778 0.622438 Cr\n0.989609 0.439778 0.877562 Cr\n0.510391 0.939778 0.622438 Cr\n0.489609 0.560222 0.122438 Cr\n0.010391 0.060222 0.377562 Cr\n0.250000 0.637051 0.845130 Cr\n0.250000 0.137051 0.654870 Cr\n0.750000 0.362949 0.154870 Cr\n0.750000 0.862949 0.345130 Cr\n0.250000 0.956943 0.905622 Cr\n0.250000 0.456943 0.594378 Cr\n0.750000 0.043057 0.094378 Cr\n0.750000 0.543057 0.405622 Cr\n0.250000 0.624300 0.506933 Cr\n0.250000 0.124300 0.993067 Cr\n0.750000 0.375700 0.493067 Cr\n0.750000 0.875700 0.006933 Cr\n0.250000 0.812456 0.750689 Cr\n0.250000 0.312456 0.749311 Cr\n0.750000 0.187544 0.249311 Cr\n0.750000 0.687544 0.250689 Cr\n0.999305 0.711286 0.381830 Si\n0.500695 0.211285 0.118170 Si\n0.499305 0.288714 0.618170 Si\n0.000695 0.788714 0.881830 Si\n0.000695 0.288714 0.618170 Si\n0.499305 0.788714 0.881830 Si\n0.500695 0.711286 0.381830 Si\n0.999305 0.211285 0.118170 Si\n0.250000 0.709708 0.194989 Si\n0.250000 0.209708 0.305011 Si\n0.750000 0.290292 0.805011 Si\n0.750000 0.790292 0.694989 Si\n0.250000 0.910082 0.300917 Si\n0.250000 0.410082 0.199083 Si\n0.750000 0.089918 0.699083 Si\n0.750000 0.589918 0.800917 Si\n0.250000 0.550244 0.981693 Si\n0.250000 0.050244 0.518307 Si\n0.750000 0.449756 0.018307 Si\n0.750000 0.949756 0.481693 Si\n0.250000 0.952815 0.056129 Si\n0.250000 0.452815 0.443871 Si\n0.750000 0.047185 0.943871 Si\n0.750000 0.547185 0.556129 Si\n0.250000 0.774427 0.604067 Si\n0.250000 0.274427 0.895933 Si\n0.750000 0.225573 0.395933 Si\n0.750000 0.725573 0.104067 Si\n0.250000 0.996746 0.751708 Si\n0.250000 0.496746 0.748292 Si\n0.750000 0.003254 0.248292 Si\n0.750000 0.503254 0.251708 Si\n",
"nsites": 76,
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"elements": [
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"density": 7.965454575208382,
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"volume": 986.8825716079667,
"volume_molar": 7.819928631334152,
"formula_full": "Ta12 Cr32 Si32",
"formula_reduced": "Ta3(CrSi)8",
"formula_anonymous": "A3B8C8",
"energy": -653.6352157099998,
"energy_per_atom": -8.600463364605261,
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"updated_at": "2021-11-28T01:37:49.123000Z",
"spacegroup": 62
},
{
"id": "mp-1182685",
"created_at": "2022-09-04T14:46:38.935407Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n7.755306 -0.180038 0.456247\n-4.033570 6.986348 0.000000\n0.285555 0.164865 5.294213\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.574338 0.287169 0.289017 Ba\n0.425662 0.712831 0.710983 Ba\n0.612794 0.673895 0.195134 H\n0.612794 0.938899 0.195134 H\n0.191850 0.095925 0.390368 H\n0.387206 0.326105 0.804866 H\n0.387206 0.061101 0.804866 H\n0.808150 0.904075 0.609632 H\n0.680781 0.152717 0.771083 H\n0.680781 0.528064 0.771083 H\n0.828540 0.414270 0.766660 H\n0.319219 0.847283 0.228917 H\n0.319219 0.471936 0.228917 H\n0.171460 0.585730 0.233340 H\n0.581130 0.290565 0.786978 Ir\n0.418870 0.709435 0.213022 Ir\n",
"nsites": 17,
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"elements": [
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"H",
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],
"chemical_system": "Ba-H-Ir",
"density": 4.764427563013718,
"density_atomic": 0.06032884435291678,
"volume": 281.78892173952414,
"volume_molar": 9.982191478376695,
"formula_full": "Ba3 H12 Ir2",
"formula_reduced": "Ba3(H6Ir)2",
"formula_anonymous": "A2B3C12",
"energy": -68.56588033999999,
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"updated_at": "2021-11-28T01:37:45.678000Z",
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{
"id": "mp-1175416",
"created_at": "2022-09-04T14:46:39.354517Z",
"structure_string": "Li9 Co7 O16\n1.0\n-2.979775 0.000000 0.000000\n-0.243328 -9.863591 0.000000\n1.475726 2.894352 9.747996\nLi Co O\n9 7 16\ndirect\n0.439069 0.683066 0.876524 Li\n0.935416 0.186196 0.872296 Li\n0.064584 0.813804 0.127704 Li\n0.560931 0.316934 0.123476 Li\n0.686689 0.938521 0.374436 Li\n0.182041 0.437959 0.373546 Li\n0.313311 0.061479 0.625564 Li\n0.817959 0.562041 0.626454 Li\n0.000000 0.500000 0.000000 Li\n0.377792 0.380077 0.759388 Co\n0.622208 0.619923 0.240612 Co\n0.875167 0.876111 0.746968 Co\n0.500000 0.000000 0.000000 Co\n0.124833 0.123889 0.253032 Co\n0.253926 0.748388 0.497247 Co\n0.746074 0.251612 0.502753 Co\n0.938727 0.518483 0.807357 O\n0.397972 0.020841 0.812399 O\n0.543471 0.656707 0.082889 O\n0.034157 0.148348 0.064952 O\n0.198632 0.771030 0.316723 O\n0.650034 0.274831 0.319160 O\n0.784868 0.899110 0.565716 O\n0.276141 0.397036 0.573366 O\n0.965843 0.851652 0.935048 O\n0.456529 0.343293 0.917111 O\n0.602028 0.979159 0.187601 O\n0.061273 0.481517 0.192643 O\n0.215132 0.100890 0.434284 O\n0.723859 0.602964 0.426634 O\n0.801368 0.228970 0.683277 O\n0.349966 0.725169 0.680840 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.236699990318165,
"density_atomic": 0.11169046735689549,
"volume": 286.5060981233722,
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"formula_full": "Li9 Co7 O16",
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"energy": -199.67893426,
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"spacegroup": 2
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{
"id": "mp-772192",
"created_at": "2022-09-04T14:46:38.909082Z",
"structure_string": "Cu8 P8 O24\n1.0\n5.571966 0.000000 0.000000\n0.000000 7.610752 0.000000\n0.000000 6.621871 12.431899\nCu P O\n8 8 24\ndirect\n0.375850 0.227911 0.986041 Cu\n0.860102 0.252880 0.147040 Cu\n0.360102 0.747120 0.352960 Cu\n0.875850 0.772089 0.513959 Cu\n0.124150 0.227911 0.486041 Cu\n0.639898 0.252880 0.647040 Cu\n0.139898 0.747120 0.852960 Cu\n0.624150 0.772089 0.013959 Cu\n0.124170 0.706167 0.105820 P\n0.354992 0.298782 0.208020 P\n0.854992 0.701218 0.291980 P\n0.624170 0.293833 0.394180 P\n0.375830 0.706167 0.605820 P\n0.145008 0.298782 0.708020 P\n0.645008 0.701218 0.791980 P\n0.875830 0.293833 0.894180 P\n0.320424 0.852059 0.045603 O\n0.943189 0.660994 0.040172 O\n0.540942 0.350669 0.120637 O\n0.984245 0.791347 0.176040 O\n0.238778 0.501848 0.199269 O\n0.160609 0.155667 0.215686 O\n0.660609 0.844333 0.284314 O\n0.738778 0.498152 0.300731 O\n0.484245 0.208653 0.323960 O\n0.040942 0.649331 0.379363 O\n0.443189 0.339006 0.459828 O\n0.820424 0.147941 0.454397 O\n0.179576 0.852059 0.545603 O\n0.556811 0.660994 0.540172 O\n0.959058 0.350669 0.620637 O\n0.515755 0.791347 0.676040 O\n0.261222 0.501848 0.699269 O\n0.339391 0.155667 0.715686 O\n0.839391 0.844333 0.784314 O\n0.761222 0.498152 0.800731 O\n0.015755 0.208653 0.823960 O\n0.459058 0.649331 0.879363 O\n0.056811 0.339006 0.959828 O\n0.679576 0.147941 0.954397 O\n",
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"formula_full": "Cu8 P8 O24",
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{
"id": "mp-636599",
"created_at": "2022-09-04T14:46:38.910869Z",
"structure_string": "Fe1 Sn1 Ru2\n1.0\n0.000000 3.086711 3.086711\n3.086711 0.000000 3.086711\n3.086711 3.086711 0.000000\nFe Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"density": 10.634597287725082,
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"formula_full": "Fe1 Sn1 Ru2",
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"spacegroup": 225
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{
"id": "mp-580799",
"created_at": "2022-09-04T14:46:38.922952Z",
"structure_string": "Rb8 Mo42 Se48\n1.0\n9.538285 -0.051741 28.437582\n4.599203 8.356367 28.437582\n-0.088083 -0.051742 29.994454\nRb Mo Se\n8 42 48\ndirect\n0.343046 0.343046 0.343046 Rb\n0.107020 0.107020 0.107020 Rb\n0.467217 0.467217 0.467217 Rb\n0.892980 0.892980 0.892980 Rb\n0.412997 0.412997 0.412997 Rb\n0.587003 0.587003 0.587003 Rb\n0.656954 0.656954 0.656954 Rb\n0.532783 0.532783 0.532783 Rb\n0.153776 0.028912 0.342246 Mo\n0.205711 0.017574 0.893462 Mo\n0.153828 0.972026 0.836428 Mo\n0.207741 0.078469 0.393283 Mo\n0.731242 0.597843 0.914739 Mo\n0.868617 0.554339 0.742963 Mo\n0.649057 0.965888 0.782233 Mo\n0.965888 0.782233 0.649057 Mo\n0.792259 0.921531 0.606717 Mo\n0.027974 0.163572 0.846172 Mo\n0.393283 0.207741 0.078469 Mo\n0.921531 0.606717 0.792259 Mo\n0.554339 0.742963 0.868617 Mo\n0.597843 0.914739 0.731242 Mo\n0.131383 0.445661 0.257037 Mo\n0.982425 0.106538 0.794289 Mo\n0.742963 0.868617 0.554339 Mo\n0.914739 0.731242 0.597843 Mo\n0.657754 0.846224 0.971088 Mo\n0.846224 0.971088 0.657754 Mo\n0.794289 0.982425 0.106538 Mo\n0.971088 0.657754 0.846224 Mo\n0.078469 0.393283 0.207741 Mo\n0.257037 0.131383 0.445661 Mo\n0.972026 0.836428 0.153828 Mo\n0.028912 0.342246 0.153776 Mo\n0.342246 0.153776 0.028912 Mo\n0.893462 0.205711 0.017574 Mo\n0.782233 0.649057 0.965888 Mo\n0.085261 0.268758 0.402157 Mo\n0.268758 0.402157 0.085261 Mo\n0.445661 0.257037 0.131383 Mo\n0.606717 0.792259 0.921531 Mo\n0.350943 0.034112 0.217767 Mo\n0.217767 0.350943 0.034112 Mo\n0.106538 0.794289 0.982425 Mo\n0.034112 0.217767 0.350943 Mo\n0.163572 0.846172 0.027974 Mo\n0.402157 0.085261 0.268758 Mo\n0.017574 0.893462 0.205711 Mo\n0.836428 0.153828 0.972026 Mo\n0.846172 0.027974 0.163572 Mo\n0.264603 0.518718 0.896238 Se\n0.300944 0.300944 0.300944 Se\n0.673440 0.291274 0.925215 Se\n0.103762 0.735397 0.481282 Se\n0.896238 0.264603 0.518718 Se\n0.326560 0.708726 0.074785 Se\n0.565319 0.948212 0.314808 Se\n0.577490 0.218236 0.961229 Se\n0.422510 0.781764 0.038771 Se\n0.848742 0.215836 0.466049 Se\n0.314808 0.565319 0.948212 Se\n0.720909 0.337042 0.982077 Se\n0.525967 0.166284 0.909814 Se\n0.781764 0.038771 0.422510 Se\n0.925215 0.673440 0.291274 Se\n0.215836 0.466049 0.848742 Se\n0.685192 0.434681 0.051788 Se\n0.533951 0.151258 0.784164 Se\n0.961229 0.577490 0.218236 Se\n0.847972 0.847972 0.847972 Se\n0.474033 0.833716 0.090186 Se\n0.074785 0.326560 0.708726 Se\n0.038771 0.422510 0.781764 Se\n0.481282 0.103762 0.735397 Se\n0.938133 0.938133 0.938133 Se\n0.735397 0.481282 0.103762 Se\n0.699056 0.699056 0.699056 Se\n0.017923 0.279091 0.662958 Se\n0.151258 0.784164 0.533951 Se\n0.061867 0.061867 0.061867 Se\n0.833716 0.090186 0.474033 Se\n0.948212 0.314808 0.565319 Se\n0.152028 0.152028 0.152028 Se\n0.982077 0.720909 0.337042 Se\n0.909814 0.525967 0.166284 Se\n0.518718 0.896238 0.264603 Se\n0.279091 0.662958 0.017923 Se\n0.662958 0.017923 0.279091 Se\n0.291274 0.925215 0.673440 Se\n0.466049 0.848742 0.215836 Se\n0.051788 0.685192 0.434681 Se\n0.708726 0.074785 0.326560 Se\n0.090186 0.474033 0.833716 Se\n0.337042 0.982077 0.720909 Se\n0.434681 0.051788 0.685192 Se\n0.784164 0.533951 0.151258 Se\n0.166284 0.909814 0.525967 Se\n0.218236 0.961229 0.577490 Se\n",
"nsites": 98,
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"elements": [
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"Mo",
"Se"
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