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{
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{
"id": "mp-862715",
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{
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"structure_string": "Ca3 Co2 Si4 O14\n1.0\n5.523846 5.555709 0.000000\n-5.523846 5.555709 0.000000\n0.000000 0.294685 5.113674\nCa Co Si O\n3 2 4 14\ndirect\n0.841864 0.171342 0.493899 Ca\n0.171342 0.841864 0.493899 Ca\n0.649597 0.649597 0.519948 Ca\n0.499763 0.005021 0.999687 Co\n0.005021 0.499763 0.999687 Co\n0.134332 0.134332 0.947342 Si\n0.362814 0.645527 0.052417 Si\n0.645527 0.362814 0.052417 Si\n0.856592 0.856592 0.949546 Si\n0.315509 0.069975 0.810694 O\n0.683088 0.918719 0.795503 O\n0.605014 0.170719 0.186081 O\n0.420181 0.816708 0.213452 O\n0.069975 0.315509 0.810694 O\n0.170719 0.605014 0.186081 O\n0.816708 0.420181 0.213452 O\n0.918719 0.683088 0.795503 O\n0.112499 0.112499 0.260139 O\n0.371415 0.676383 0.741711 O\n0.500269 0.500269 0.160810 O\n0.998140 0.998140 0.813618 O\n0.676383 0.371415 0.741711 O\n0.844608 0.844608 0.261131 O\n",
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"formula_full": "Ca3 Co2 Si4 O14",
"formula_reduced": "Ca3Co2(Si2O7)2",
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"updated_at": "2021-11-28T01:34:24.651000Z",
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},
{
"id": "mp-683984",
"created_at": "2022-09-04T14:39:23.314415Z",
"structure_string": "Al8 Se32 Cl32\n1.0\n10.900110 0.000000 0.000000\n0.000000 13.890445 0.000000\n0.000000 0.000000 15.256675\nAl Se Cl\n8 32 32\ndirect\n0.265852 0.818801 0.112412 Al\n0.236721 0.008989 0.734838 Al\n0.763279 0.008989 0.234838 Al\n0.763279 0.508989 0.265162 Al\n0.236721 0.508989 0.765162 Al\n0.734148 0.318801 0.887588 Al\n0.265852 0.318801 0.387588 Al\n0.734148 0.818801 0.612412 Al\n0.272302 0.128028 0.998931 Se\n0.466365 0.227902 0.601585 Se\n0.913066 0.874347 0.958048 Se\n0.272302 0.628028 0.501069 Se\n0.398681 0.356469 0.128956 Se\n0.936565 0.131631 0.541562 Se\n0.086934 0.874347 0.458048 Se\n0.913066 0.374347 0.541952 Se\n0.727698 0.128028 0.498931 Se\n0.069667 0.752940 0.351919 Se\n0.376217 0.616096 0.366284 Se\n0.398681 0.856469 0.371044 Se\n0.727698 0.628028 0.001069 Se\n0.466365 0.727902 0.898415 Se\n0.601319 0.856469 0.871044 Se\n0.069667 0.252940 0.148081 Se\n0.930333 0.252940 0.648081 Se\n0.707989 0.351792 0.495063 Se\n0.063435 0.631631 0.458438 Se\n0.930333 0.752940 0.851919 Se\n0.533635 0.727902 0.398415 Se\n0.601319 0.356469 0.628956 Se\n0.936565 0.631631 0.958438 Se\n0.623783 0.116096 0.633716 Se\n0.623783 0.616096 0.866284 Se\n0.292011 0.851792 0.504937 Se\n0.707989 0.851792 0.004937 Se\n0.376217 0.116096 0.133716 Se\n0.063435 0.131631 0.041562 Se\n0.292011 0.351792 0.995063 Se\n0.533635 0.227902 0.101585 Se\n0.086934 0.374347 0.041952 Se\n0.760240 0.363715 0.022785 Cl\n0.784662 0.856106 0.221049 Cl\n0.590221 0.547958 0.206188 Cl\n0.213310 0.172138 0.369663 Cl\n0.767021 0.573153 0.395817 Cl\n0.239760 0.363715 0.522785 Cl\n0.456802 0.337917 0.354384 Cl\n0.786690 0.672138 0.630337 Cl\n0.543198 0.837917 0.645616 Cl\n0.213310 0.672138 0.130337 Cl\n0.839321 0.915924 0.693839 Cl\n0.093761 0.572393 0.686907 Cl\n0.839321 0.415924 0.806161 Cl\n0.784662 0.356106 0.278951 Cl\n0.215338 0.356106 0.778951 Cl\n0.409779 0.047958 0.793812 Cl\n0.093761 0.072393 0.813093 Cl\n0.232979 0.573153 0.895817 Cl\n0.786690 0.172138 0.869663 Cl\n0.160679 0.415924 0.306161 Cl\n0.906239 0.572393 0.186907 Cl\n0.456802 0.837917 0.145616 Cl\n0.906239 0.072393 0.313093 Cl\n0.232979 0.073153 0.604183 Cl\n0.239760 0.863715 0.977215 Cl\n0.409779 0.547958 0.706188 Cl\n0.767021 0.073153 0.104183 Cl\n0.590221 0.047958 0.293812 Cl\n0.160679 0.915924 0.193839 Cl\n0.543198 0.337917 0.854384 Cl\n0.760240 0.863715 0.477215 Cl\n0.215338 0.856106 0.721049 Cl\n",
"nsites": 72,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Al-Cl-Se",
"density": 2.787055489007619,
"density_atomic": 0.031169193249642024,
"volume": 2309.9731655976343,
"volume_molar": 19.320810493127418,
"formula_full": "Al8 Se32 Cl32",
"formula_reduced": "Al(SeCl)4",
"formula_anonymous": "AB4C4",
"energy": -275.28489154,
"energy_per_atom": -3.8234012713888887,
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"updated_at": "2021-11-28T01:34:25.356000Z",
"spacegroup": 29
},
{
"id": "mp-1041662",
"created_at": "2022-09-04T14:39:23.317874Z",
"structure_string": "Te1 W2 O8\n1.0\n5.186353 0.000000 0.000000\n-1.474814 5.845876 0.000000\n-0.147724 -2.558766 5.722129\nTe W O\n1 2 8\ndirect\n0.960514 0.041537 0.219313 Te\n0.725975 0.613208 0.410334 W\n0.222101 0.557694 0.030676 W\n0.653745 0.813408 0.675229 O\n0.817702 0.380398 0.487767 O\n0.611859 0.796611 0.186660 O\n0.881954 0.405277 0.065899 O\n0.141987 0.829363 0.977063 O\n0.276408 0.367446 0.757230 O\n0.367915 0.424828 0.242597 O\n0.064795 0.866845 0.402863 O\n",
"nsites": 11,
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"elements": [
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"W",
"O"
],
"chemical_system": "O-Te-W",
"density": 5.9656755197626214,
"density_atomic": 0.06340497984357982,
"volume": 173.487950428137,
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"formula_full": "Te1 W2 O8",
"formula_reduced": "Te(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -88.56889172,
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"spacegroup": 1
},
{
"id": "mp-1096065",
"created_at": "2022-09-04T14:39:23.356340Z",
"structure_string": "Hf2 Mn1 Re1\n1.0\n-4.926277 5.707865 8.064676\n4.926277 -5.707865 8.064676\n4.926277 5.707865 -8.064676\nHf Mn Re\n2 1 1\ndirect\n0.000000 0.264124 0.264124 Hf\n0.000000 0.735876 0.735876 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Re\n",
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"elements": [
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],
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"density": 1.0949685583673117,
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"volume": 907.0671448460043,
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"formula_full": "Hf2 Mn1 Re1",
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"spacegroup": 71
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{
"id": "mp-6985",
"created_at": "2022-09-04T14:39:23.358114Z",
"structure_string": "Ti1\n1.0\n0.000000 2.054533 2.054533\n2.054533 0.000000 2.054533\n2.054533 2.054533 0.000000\nTi\n1\ndirect\n0.000000 0.000000 0.000000 Ti\n",
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"formula_full": "Ti1",
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{
"id": "mp-504142",
"created_at": "2022-09-04T14:39:23.269985Z",
"structure_string": "Fe4 P16 O48\n1.0\n9.136325 0.000000 0.000000\n0.000000 9.409564 0.000000\n0.000000 0.000000 10.486506\nFe P O\n4 16 48\ndirect\n0.250000 0.013174 0.788529 Fe\n0.750000 0.486826 0.288529 Fe\n0.250000 0.513174 0.711471 Fe\n0.750000 0.986826 0.211471 Fe\n0.750000 0.198260 0.609334 P\n0.548813 0.211862 0.389870 P\n0.951187 0.211862 0.389870 P\n0.250000 0.234738 0.517360 P\n0.750000 0.265262 0.017360 P\n0.048813 0.288138 0.889870 P\n0.451187 0.288138 0.889870 P\n0.250000 0.301740 0.109334 P\n0.750000 0.698260 0.890666 P\n0.548813 0.711862 0.110130 P\n0.951187 0.711862 0.110130 P\n0.250000 0.734738 0.982640 P\n0.750000 0.765262 0.482640 P\n0.048813 0.788138 0.610130 P\n0.451187 0.788138 0.610130 P\n0.250000 0.801740 0.390666 P\n0.587195 0.106858 0.287558 O\n0.912805 0.106858 0.287558 O\n0.750000 0.110927 0.053579 O\n0.750000 0.113146 0.731000 O\n0.250000 0.127389 0.622960 O\n0.094028 0.136337 0.869963 O\n0.405972 0.136337 0.869963 O\n0.612550 0.153807 0.524686 O\n0.887450 0.153807 0.524686 O\n0.250000 0.146839 0.147211 O\n0.120657 0.198810 0.418647 O\n0.379343 0.198810 0.418647 O\n0.620657 0.301190 0.918647 O\n0.879343 0.301190 0.918647 O\n0.750000 0.353161 0.647211 O\n0.112550 0.346193 0.024686 O\n0.387450 0.346193 0.024686 O\n0.594028 0.363663 0.369963 O\n0.905972 0.363663 0.369963 O\n0.750000 0.372611 0.122960 O\n0.250000 0.386854 0.231000 O\n0.250000 0.389073 0.553579 O\n0.087195 0.393142 0.787558 O\n0.412805 0.393142 0.787558 O\n0.587195 0.606858 0.212442 O\n0.912805 0.606858 0.212442 O\n0.750000 0.610927 0.446421 O\n0.750000 0.613146 0.769000 O\n0.250000 0.627389 0.877040 O\n0.094028 0.636337 0.630037 O\n0.405972 0.636337 0.630037 O\n0.612550 0.653807 0.975314 O\n0.887450 0.653807 0.975314 O\n0.250000 0.646839 0.352789 O\n0.120657 0.698810 0.081353 O\n0.379343 0.698810 0.081353 O\n0.620657 0.801190 0.581353 O\n0.879343 0.801190 0.581353 O\n0.750000 0.853161 0.852789 O\n0.112550 0.846193 0.475314 O\n0.387450 0.846193 0.475314 O\n0.594028 0.863663 0.130037 O\n0.905972 0.863663 0.130037 O\n0.750000 0.872611 0.377040 O\n0.250000 0.886854 0.269000 O\n0.250000 0.889073 0.946421 O\n0.087195 0.893142 0.712442 O\n0.412805 0.893142 0.712442 O\n",
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"volume": 901.5127020721927,
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"formula_full": "Fe4 P16 O48",
"formula_reduced": "Fe(PO3)4",
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"energy": -516.77060924,
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{
"id": "mp-32630",
"created_at": "2022-09-04T14:39:23.273832Z",
"structure_string": "Ti19 Se20\n1.0\n6.919007 0.000000 0.000000\n-3.455985 8.991707 0.000000\n-1.732860 -0.990940 11.147470\nTi Se\n19 20\ndirect\n0.191911 0.286647 0.197671 Ti\n0.201072 0.787658 0.208414 Ti\n0.401516 0.103179 0.392225 Ti\n0.692465 0.281471 0.203346 Ti\n0.898443 0.104273 0.391766 Ti\n0.690638 0.786970 0.208579 Ti\n0.598523 0.397490 0.605622 Ti\n0.808089 0.713353 0.802329 Ti\n0.101557 0.895727 0.608234 Ti\n0.898185 0.602350 0.395091 Ti\n0.798928 0.212342 0.791586 Ti\n0.000000 0.500000 0.000000 Ti\n0.101815 0.397650 0.604909 Ti\n0.307535 0.718529 0.796654 Ti\n0.598484 0.896821 0.607775 Ti\n0.401477 0.602510 0.394378 Ti\n0.309362 0.213030 0.791421 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.366562 0.715759 0.035223 Se\n0.320706 0.072062 0.161492 Se\n0.560997 0.505258 0.232068 Se\n0.535578 0.885273 0.370885 Se\n0.868031 0.717886 0.035951 Se\n0.767710 0.318504 0.435279 Se\n0.831998 0.071404 0.161193 Se\n0.732465 0.682346 0.566678 Se\n0.965431 0.115780 0.629502 Se\n0.060446 0.506274 0.232581 Se\n0.034569 0.884220 0.370498 Se\n0.267535 0.317654 0.433322 Se\n0.168002 0.928596 0.838807 Se\n0.939554 0.493726 0.767419 Se\n0.232290 0.681496 0.564721 Se\n0.464422 0.114727 0.629115 Se\n0.131969 0.282114 0.964049 Se\n0.439003 0.494742 0.767932 Se\n0.679294 0.927938 0.838508 Se\n0.633438 0.284241 0.964777 Se\n",
"nsites": 39,
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"formula_full": "Ti19 Se20",
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{
"id": "mp-1215967",
"created_at": "2022-09-04T14:39:23.277039Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n2.952716 3.007502 0.000000\n-2.952716 3.007502 0.000000\n0.000000 0.215397 12.386288\nZr Ti Pb O\n2 1 3 9\ndirect\n0.972613 0.972613 0.994601 Zr\n0.973713 0.973713 0.652459 Zr\n0.949434 0.949434 0.324574 Ti\n0.421900 0.421900 0.808237 Pb\n0.423131 0.423131 0.465657 Pb\n0.418853 0.418853 0.151982 Pb\n0.489415 0.013026 0.668487 O\n0.513994 0.008820 0.333445 O\n0.488164 0.013151 0.009225 O\n0.011424 0.011424 0.829574 O\n0.018423 0.018423 0.485669 O\n0.014599 0.014599 0.175155 O\n0.013026 0.489415 0.668487 O\n0.008820 0.513994 0.333445 O\n0.013151 0.488164 0.009225 O\n",
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"volume": 219.9878887033842,
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"formula_full": "Zr2 Ti1 Pb3 O9",
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{
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"nsites": 4,
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"elements": [
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"Mg",
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],
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"density": 0.41343614919256366,
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"volume": 991.9885446969149,
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"formula_full": "Li1 Mg1 Ag2",
"formula_reduced": "LiMgAg2",
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{
"id": "mp-1226451",
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"elements": [
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],
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"density": 9.182845677359099,
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"formula_full": "Co3 Mo1",
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"updated_at": "2021-11-28T01:34:38.691000Z",
"spacegroup": 187
},
{
"id": "mp-561446",
"created_at": "2022-09-04T14:39:23.283640Z",
"structure_string": "Ba1 Ca1 Ga4 O8\n1.0\n-2.619712 4.168142 4.646675\n2.619712 -4.168142 4.646675\n2.619712 4.168142 -4.646675\nBa Ca Ga O\n1 1 4 8\ndirect\n0.000000 0.005370 0.005370 Ba\n0.500000 0.932167 0.432167 Ca\n0.875522 0.627370 0.169175 Ga\n0.541805 0.293652 0.169175 Ga\n0.124478 0.293652 0.751847 Ga\n0.458195 0.627370 0.751847 Ga\n0.459871 0.269159 0.397829 O\n0.540129 0.937958 0.809289 O\n0.808971 0.574237 0.383208 O\n0.191029 0.574237 0.765266 O\n0.128670 0.937958 0.397829 O\n0.871330 0.269159 0.809289 O\n0.329181 0.417786 0.088605 O\n0.670819 0.759424 0.088605 O\n",
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],
"chemical_system": "Ba-Ca-Ga-O",
"density": 4.780582765372499,
"density_atomic": 0.06898103256040919,
"volume": 202.9543409304535,
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"formula_full": "Ba1 Ca1 Ga4 O8",
"formula_reduced": "BaCa(GaO2)4",
"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:34:30.338000Z",
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}