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{
"id": "mp-540292",
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"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.763543 -0.002250 -0.168207\n-3.015523 6.298297 0.043798\n0.008667 0.001460 8.061367\nLi Cr P O\n4 4 4 20\ndirect\n0.700263 0.191524 0.572530 Li\n0.220430 0.283585 0.072770 Li\n0.299737 0.808476 0.427470 Li\n0.779570 0.716415 0.927230 Li\n0.242864 0.495376 0.744245 Cr\n0.244230 0.998848 0.755825 Cr\n0.757136 0.504624 0.255755 Cr\n0.755770 0.001152 0.244175 Cr\n0.237195 0.751499 0.087571 P\n0.737400 0.755435 0.587099 P\n0.762805 0.248501 0.912429 P\n0.262600 0.244565 0.412901 P\n0.556330 0.084397 0.821586 O\n0.644185 0.882552 0.474584 O\n0.081883 0.640162 0.232995 O\n0.736346 0.740473 0.176006 O\n0.935376 0.912276 0.690796 O\n0.717072 0.414319 0.013062 O\n0.064624 0.087724 0.309204 O\n0.443670 0.915603 0.178414 O\n0.131789 0.864550 0.974132 O\n0.263654 0.259527 0.823994 O\n0.760297 0.256286 0.316656 O\n0.239703 0.743714 0.683344 O\n0.430293 0.374606 0.281071 O\n0.569707 0.625394 0.718929 O\n0.805718 0.609255 0.482025 O\n0.194282 0.390744 0.517975 O\n0.355815 0.117448 0.525416 O\n0.868211 0.135450 0.025868 O\n0.282928 0.585681 0.986938 O\n0.918117 0.359838 0.767005 O\n",
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{
"id": "mp-729507",
"created_at": "2022-09-04T14:40:54.979385Z",
"structure_string": "Ir4 Cl12\n1.0\n0.000000 5.061788 10.580999\n3.621133 0.000000 10.580999\n3.621133 5.061788 0.000000\nIr Cl\n4 12\ndirect\n0.956043 0.956803 0.791286 Ir\n0.036547 0.049079 0.207259 Ir\n0.208296 0.212865 0.035934 Ir\n0.797698 0.788912 0.956689 Ir\n0.651644 0.097362 0.101107 Cl\n0.454560 0.970235 0.257800 Cl\n0.532739 0.041695 0.753607 Cl\n0.958338 0.465390 0.815557 Cl\n0.751601 0.172202 0.533814 Cl\n0.093845 0.656634 0.648771 Cl\n0.346651 0.900244 0.910222 Cl\n0.908696 0.337640 0.347538 Cl\n0.263142 0.812389 0.460011 Cl\n0.030536 0.539381 0.183981 Cl\n0.184763 0.740478 0.042665 Cl\n0.814402 0.260437 0.958267 Cl\n",
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"elements": [
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"volume": 387.8868862487291,
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"formula_full": "Ir4 Cl12",
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"energy": -72.41220145999999,
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},
{
"id": "mp-8212",
"created_at": "2022-09-04T14:40:54.982437Z",
"structure_string": "Cd1 Pt3 O6\n1.0\n3.659219 -5.159080 0.000000\n3.659219 5.159080 0.000000\n0.000000 0.000000 3.241460\nCd Pt O\n1 3 6\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.665047 0.923361 0.000000 O\n0.334953 0.076639 0.000000 O\n0.923361 0.665047 0.000000 O\n0.076639 0.334953 0.000000 O\n0.661844 0.338156 0.500000 O\n0.338156 0.661844 0.500000 O\n",
"nsites": 10,
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"formula_full": "Cd1 Pt3 O6",
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},
{
"id": "mp-1066254",
"created_at": "2022-09-04T14:40:54.998547Z",
"structure_string": "Y2 Au2\n1.0\n1.867026 -5.534844 0.000000\n1.867026 5.534844 0.000000\n0.000000 0.000000 4.700941\nY Au\n2 2\ndirect\n0.860976 0.139024 0.750000 Y\n0.139024 0.860976 0.250000 Y\n0.587027 0.412973 0.750000 Au\n0.412973 0.587027 0.250000 Au\n",
"nsites": 4,
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"formula_full": "Y2 Au2",
"formula_reduced": "YAu",
"formula_anonymous": "AB",
"energy": -23.02341314,
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},
{
"id": "mp-1225397",
"created_at": "2022-09-04T14:40:55.003902Z",
"structure_string": "Dy4 Al4 Ni4\n1.0\n-2.582710 -4.607240 0.000000\n-5.281685 0.067059 0.000000\n0.000000 0.000000 -8.625179\nDy Al Ni\n4 4 4\ndirect\n0.329356 0.329437 0.567655 Dy\n0.659208 0.659143 0.459707 Dy\n0.659208 0.659143 0.040293 Dy\n0.329356 0.329437 0.932345 Dy\n0.859921 0.859926 0.750000 Al\n0.160642 0.664813 0.250000 Al\n0.664863 0.160589 0.250000 Al\n0.162830 0.162826 0.250000 Al\n0.992894 0.992831 0.488597 Ni\n0.992894 0.992831 0.011403 Ni\n0.849632 0.339288 0.750000 Ni\n0.339196 0.849733 0.750000 Ni\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.05677010683846506,
"volume": 211.37885179862477,
"volume_molar": 10.607943326820813,
"formula_full": "Dy4 Al4 Ni4",
"formula_reduced": "DyAlNi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:01.549000Z",
"spacegroup": 38
},
{
"id": "mp-865105",
"created_at": "2022-09-04T14:40:55.009147Z",
"structure_string": "Dy4 Co6 Ge10\n1.0\n5.899806 5.522372 0.000000\n-5.899806 5.522372 0.000000\n0.000000 2.792327 4.991558\nDy Co Ge\n4 6 10\ndirect\n0.408172 0.127755 0.732912 Dy\n0.872245 0.591828 0.767088 Dy\n0.127755 0.408172 0.232912 Dy\n0.591828 0.872245 0.267088 Dy\n0.002959 0.997041 0.750000 Co\n0.997041 0.002959 0.250000 Co\n0.262243 0.543447 0.620253 Co\n0.543447 0.262243 0.120253 Co\n0.737757 0.456553 0.379747 Co\n0.456553 0.737757 0.879747 Co\n0.509494 0.490506 0.750000 Ge\n0.490506 0.509494 0.250000 Ge\n0.773506 0.226494 0.750000 Ge\n0.226494 0.773506 0.250000 Ge\n0.078874 0.261877 0.826915 Ge\n0.738123 0.921126 0.673085 Ge\n0.786785 0.213215 0.250000 Ge\n0.213215 0.786785 0.750000 Ge\n0.261877 0.078874 0.326915 Ge\n0.921126 0.738123 0.173085 Ge\n",
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],
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"formula_full": "Dy4 Co6 Ge10",
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"energy": -119.02355048,
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"spacegroup": 15
},
{
"id": "mp-1104655",
"created_at": "2022-09-04T14:40:55.012805Z",
"structure_string": "Tm3 Ga8 Rh3\n1.0\n-2.091556 4.954976 6.092108\n2.091556 -4.954976 6.092108\n2.091556 4.954976 -6.092108\nTm Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.171495 0.171495 0.000000 Tm\n0.828505 0.828505 0.000000 Tm\n0.088136 0.374310 0.713826 Ga\n0.911864 0.625690 0.286174 Ga\n0.660484 0.374310 0.286174 Ga\n0.339516 0.625690 0.713826 Ga\n0.791780 0.164292 0.627488 Ga\n0.208220 0.835708 0.372512 Ga\n0.536803 0.164292 0.372512 Ga\n0.463197 0.835708 0.627488 Ga\n0.000000 0.500000 0.500000 Rh\n0.786833 0.000000 0.786833 Rh\n0.213167 0.000000 0.213167 Rh\n",
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"elements": [
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],
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"density": 9.029773773602473,
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"volume": 252.54492026318752,
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"formula_full": "Tm3 Ga8 Rh3",
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"energy": -69.41069069,
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{
"id": "mp-1216087",
"created_at": "2022-09-04T14:40:55.016071Z",
"structure_string": "Yb2 Ti12 Cu9 O36\n1.0\n-3.720514 -3.720514 3.720514\n0.000000 -7.427489 -7.427489\n7.427489 0.000000 7.427489\nYb Ti Cu O\n2 12 9 36\ndirect\n0.001202 0.000000 0.000000 Yb\n0.665465 0.666667 0.333333 Yb\n0.169861 0.655969 0.826279 Ti\n0.833333 0.333333 0.166667 Ti\n0.496806 0.010698 0.507054 Ti\n0.833333 0.333333 0.666667 Ti\n0.492479 0.000000 0.000000 Ti\n0.174188 0.666667 0.333333 Ti\n0.169861 0.170311 0.344031 Ti\n0.833333 0.833333 0.666667 Ti\n0.496806 0.496356 0.989302 Ti\n0.496806 0.492946 0.503644 Ti\n0.169861 0.173721 0.829689 Ti\n0.833333 0.833333 0.166667 Ti\n0.671794 0.670557 0.835193 Cu\n0.333333 0.333333 0.166667 Cu\n0.994873 0.996110 0.498140 Cu\n0.994873 0.501860 0.497970 Cu\n0.671794 0.164807 0.835363 Cu\n0.333333 0.833333 0.166667 Cu\n0.671794 0.164637 0.329443 Cu\n0.333333 0.833333 0.666667 Cu\n0.994873 0.502030 0.003890 Cu\n0.242220 0.063662 0.621276 O\n0.917155 0.741230 0.957922 O\n0.580585 0.406032 0.290874 O\n0.347726 0.522878 0.174315 O\n0.003371 0.183185 0.501858 O\n0.683984 0.857502 0.841659 O\n0.982683 0.809165 0.491674 O\n0.663295 0.483481 0.831476 O\n0.318941 0.143789 0.159018 O\n0.086081 0.260634 0.042460 O\n0.749512 0.925437 0.375411 O\n0.424447 0.603005 0.712057 O\n0.424447 0.287943 0.890947 O\n0.086081 0.957540 0.218175 O\n0.749512 0.624589 0.550026 O\n0.663295 0.168524 0.652006 O\n0.318941 0.840982 0.984772 O\n0.982683 0.508326 0.317490 O\n0.683984 0.158341 0.015843 O\n0.347726 0.825685 0.348561 O\n0.003371 0.498142 0.681328 O\n0.917155 0.042078 0.783307 O\n0.580585 0.709126 0.115159 O\n0.242220 0.378724 0.442386 O\n0.003371 0.318672 0.816815 O\n0.683984 0.984157 0.142498 O\n0.347726 0.651439 0.477122 O\n0.580585 0.884841 0.593968 O\n0.242220 0.557614 0.936338 O\n0.917155 0.216693 0.258770 O\n0.749512 0.449974 0.074563 O\n0.424447 0.109053 0.396995 O\n0.086081 0.781825 0.739366 O\n0.318941 0.015228 0.856211 O\n0.982683 0.682510 0.190835 O\n0.663295 0.347994 0.516519 O\n",
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{
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"structure_string": "Ni4 Te6 O16\n1.0\n2.628908 6.255308 0.000000\n-2.628908 6.255308 0.000000\n0.000000 1.727688 11.407727\nNi Te O\n4 6 16\ndirect\n0.060009 0.412973 0.145199 Ni\n0.587027 0.939991 0.354801 Ni\n0.939991 0.587027 0.854801 Ni\n0.412973 0.060009 0.645199 Ni\n0.816236 0.183764 0.750000 Te\n0.183764 0.816236 0.250000 Te\n0.950808 0.318146 0.444495 Te\n0.681853 0.049192 0.055505 Te\n0.049192 0.681854 0.555505 Te\n0.318147 0.950808 0.944495 Te\n0.275744 0.259330 0.973413 O\n0.740670 0.724256 0.526587 O\n0.724256 0.740670 0.026587 O\n0.259330 0.275744 0.473413 O\n0.545705 0.851357 0.801317 O\n0.148643 0.454295 0.698683 O\n0.454295 0.148643 0.198683 O\n0.851357 0.545705 0.301317 O\n0.960721 0.264406 0.869610 O\n0.735594 0.039279 0.630390 O\n0.038600 0.129123 0.143612 O\n0.870877 0.961400 0.356388 O\n0.961400 0.870877 0.856388 O\n0.129123 0.038600 0.643612 O\n0.264406 0.960721 0.369610 O\n0.039279 0.735594 0.130390 O\n",
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{
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{
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{
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}