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{
"id": "mp-1192585",
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{
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"structure_string": "Y2 Si4 Ir4\n1.0\n4.140009 0.000000 0.000000\n0.000000 4.140009 0.000000\n0.000000 0.000000 9.855940\nY Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.255157 Y\n0.000000 0.500000 0.744843 Y\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.131045 Si\n0.500000 0.000000 0.868955 Si\n0.000000 0.500000 0.371795 Ir\n0.500000 0.000000 0.628205 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"volume": 168.92760368944715,
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"formula_full": "Y2 Si4 Ir4",
"formula_reduced": "Y(SiIr)2",
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"updated_at": "2021-11-28T01:38:27.086000Z",
"spacegroup": 129
},
{
"id": "mp-1233333",
"created_at": "2022-09-04T14:47:59.476391Z",
"structure_string": "Ca1 V1 Fe1 P4 O14\n1.0\n4.907311 0.025422 0.078448\n0.029439 8.150219 -0.007377\n-2.190364 0.006935 6.853059\nCa V Fe P O\n1 1 1 4 14\ndirect\n0.199018 0.934018 0.744868 Ca\n0.212032 0.499297 0.735912 V\n0.768422 0.012449 0.263881 Fe\n0.378194 0.205532 0.490194 P\n0.221432 0.769654 0.124808 P\n0.765332 0.266464 0.885743 P\n0.608803 0.698331 0.510354 P\n0.034404 0.296652 0.824049 O\n0.147535 0.675379 0.933339 O\n0.147210 0.071792 0.456150 O\n0.269409 0.377102 0.504904 O\n0.399853 0.704545 0.635910 O\n0.593676 0.420363 0.899317 O\n0.561513 0.147496 0.713821 O\n0.429383 0.657348 0.289482 O\n0.391759 0.923008 0.093808 O\n0.567500 0.190762 0.358471 O\n0.742324 0.869747 0.509983 O\n0.827622 0.562672 0.567120 O\n0.829989 0.151221 0.058720 O\n0.960199 0.816072 0.186058 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Ca1 V1 Fe1 P4 O14",
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{
"id": "mp-863664",
"created_at": "2022-09-04T14:47:59.478999Z",
"structure_string": "Pm2 Cu1 Ge1\n1.0\n0.000000 3.607802 3.607802\n3.607802 0.000000 3.607802\n3.607802 3.607802 0.000000\nPm Cu Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ge\n",
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"spacegroup": 225
},
{
"id": "mp-642804",
"created_at": "2022-09-04T14:47:59.490609Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n3.246575 4.593619 0.000000\n-3.246575 4.593619 0.000000\n0.000000 3.883210 6.971347\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.434828 0.434828 0.760090 P\n0.565172 0.565172 0.239910 P\n0.000000 0.000000 0.500000 H\n0.795972 0.795972 0.706197 H\n0.204028 0.204028 0.293803 H\n0.311311 0.311311 0.686592 O\n0.688689 0.688689 0.313408 O\n0.335031 0.734061 0.727783 O\n0.734061 0.335031 0.727783 O\n0.664969 0.265939 0.272217 O\n0.265939 0.664969 0.272217 O\n0.151414 0.151414 0.434437 O\n0.848586 0.848586 0.565563 O\n0.319130 0.319130 0.992700 F\n0.680870 0.680870 0.007300 F\n",
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
"formula_reduced": "KCu2P2H3(O4F)2",
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"spacegroup": 12
},
{
"id": "mp-1111994",
"created_at": "2022-09-04T14:47:59.510781Z",
"structure_string": "K2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.173703 5.173703\n5.173703 0.000000 5.173703\n5.173703 5.173703 0.000000\nK Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.745880 0.254120 0.254120 Cl\n0.254120 0.254120 0.745880 Cl\n0.254120 0.745880 0.745880 Cl\n0.254120 0.745880 0.254120 Cl\n0.745880 0.254120 0.745880 Cl\n0.745880 0.745880 0.254120 Cl\n",
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"volume": 276.97111415447574,
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"formula_full": "K2 Dy1 Cu1 Cl6",
"formula_reduced": "K2DyCuCl6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-18803",
"created_at": "2022-09-04T14:47:59.599186Z",
"structure_string": "Na4 W2 O8\n1.0\n0.000000 4.640512 4.640512\n4.640512 0.000000 4.640512\n4.640512 4.640512 0.000000\nNa W O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Na\n0.625000 0.125000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.125000 0.625000 0.125000 Na\n0.500000 0.500000 0.500000 W\n0.750000 0.750000 0.750000 W\n0.863449 0.409652 0.863449 O\n0.386551 0.386551 0.840348 O\n0.386551 0.386551 0.386551 O\n0.840348 0.386551 0.386551 O\n0.863449 0.863449 0.863449 O\n0.409652 0.863449 0.863449 O\n0.386551 0.840348 0.386551 O\n0.863449 0.863449 0.409652 O\n",
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{
"id": "mp-1245410",
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"structure_string": "Li12 W8 N20\n1.0\n9.145298 0.204861 0.505894\n-7.443379 8.782984 0.000005\n3.403919 2.884708 7.123265\nLi W N\n12 8 20\ndirect\n0.502768 0.659390 0.981441 Li\n0.497232 0.340611 0.484209 Li\n0.816013 0.656621 0.074818 Li\n0.183989 0.343380 0.890828 Li\n0.673845 0.268292 0.615933 Li\n0.326154 0.731707 0.289780 Li\n0.862741 0.094448 0.271483 Li\n0.137259 0.905552 0.134224 Li\n0.999999 0.999999 0.614763 Li\n0.999999 0.500000 0.864767 Li\n0.999999 0.499999 0.214901 Li\n0.999999 0.999999 0.964903 Li\n0.158952 0.391982 0.462497 W\n0.841053 0.608018 0.621446 W\n0.625027 0.733041 0.479455 W\n0.374976 0.266965 0.104483 W\n0.424174 0.812490 0.817105 W\n0.575819 0.187506 0.241273 W\n0.200811 0.888317 0.678779 W\n0.799190 0.111680 0.879591 W\n0.202944 0.513608 0.281173 N\n0.797058 0.486393 0.484117 N\n0.824277 0.810666 0.220502 N\n0.175726 0.189337 0.044780 N\n0.935540 0.835423 0.813398 N\n0.064459 0.164577 0.748937 N\n0.735305 0.399882 0.163515 N\n0.264693 0.600116 0.898821 N\n0.263851 0.298515 0.334838 N\n0.736151 0.701486 0.598686 N\n0.333182 0.534665 0.550173 N\n0.666821 0.465335 0.883351 N\n0.203700 0.825369 0.889906 N\n0.796300 0.174632 0.093606 N\n0.447037 0.121670 0.518236 N\n0.552962 0.878329 0.965277 N\n0.639725 0.904839 0.537590 N\n0.360269 0.095159 0.177313 N\n0.169952 0.765113 0.522474 N\n0.830049 0.234888 0.692425 N\n",
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{
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"created_at": "2022-09-04T14:47:59.490503Z",
"structure_string": "Ho6 Ga8 Co4\n1.0\n-4.256359 0.000000 0.000000\n2.128179 -3.571998 3.878281\n2.128179 10.202465 11.153695\nHo Ga Co\n6 8 4\ndirect\n0.716774 0.697958 0.735591 Ho\n0.382478 0.689713 0.075243 Ho\n0.045199 0.701164 0.389233 Ho\n0.618297 0.299017 0.937576 Ho\n0.285154 0.303205 0.267102 Ho\n0.950422 0.301189 0.599655 Ho\n0.606070 0.678695 0.533445 Ga\n0.276545 0.679540 0.873550 Ga\n0.096835 0.109654 0.084017 Ga\n0.765797 0.119289 0.412304 Ga\n0.433761 0.121443 0.746081 Ga\n0.571542 0.894158 0.248925 Ga\n0.244533 0.906211 0.582856 Ga\n0.916076 0.909825 0.922326 Ga\n0.723676 0.309595 0.137756 Co\n0.374512 0.287982 0.461042 Co\n0.045018 0.295452 0.794585 Co\n0.947313 0.695911 0.198714 Co\n",
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"formula_full": "Ho6 Ga8 Co4",
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{
"id": "mp-1520975",
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"structure_string": "K1 La1 Tb1 Bi1 O6\n1.0\n0.000000 -4.301907 -4.301907\n4.301907 0.000000 -4.301907\n4.301907 -4.301907 0.000000\nK La Tb Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Bi\n0.756116 0.243884 0.243884 O\n0.243884 0.756116 0.756116 O\n0.756116 0.243884 0.756116 O\n0.243884 0.756116 0.243884 O\n0.756116 0.756116 0.243884 O\n0.243884 0.243884 0.756116 O\n",
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{
"id": "mp-1198337",
"created_at": "2022-09-04T14:47:59.516472Z",
"structure_string": "Yb8 Fe12 Si20\n1.0\n10.424793 0.000000 0.000000\n0.000000 10.424793 0.000000\n0.000000 0.000000 5.459556\nYb Fe Si\n8 12 20\ndirect\n0.570830 0.735384 0.500000 Yb\n0.429170 0.264616 0.500000 Yb\n0.070830 0.764616 0.000000 Yb\n0.929170 0.235384 0.000000 Yb\n0.264616 0.570830 0.500000 Yb\n0.735384 0.429170 0.500000 Yb\n0.235384 0.070830 0.000000 Yb\n0.764616 0.929170 0.000000 Yb\n0.877246 0.854183 0.500000 Fe\n0.122754 0.145817 0.500000 Fe\n0.377246 0.645817 0.000000 Fe\n0.622754 0.354183 0.000000 Fe\n0.145817 0.877246 0.500000 Fe\n0.854183 0.122754 0.500000 Fe\n0.354183 0.377246 0.000000 Fe\n0.645817 0.622754 0.000000 Fe\n0.500000 0.000000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.000000 0.500000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.677754 0.177754 0.250000 Si\n0.322246 0.822246 0.250000 Si\n0.177754 0.322246 0.750000 Si\n0.822246 0.677754 0.750000 Si\n0.822246 0.677754 0.250000 Si\n0.177754 0.322246 0.250000 Si\n0.677754 0.177754 0.750000 Si\n0.322246 0.822246 0.750000 Si\n0.500000 0.500000 0.232851 Si\n0.000000 0.000000 0.732851 Si\n0.500000 0.500000 0.767149 Si\n0.000000 0.000000 0.267149 Si\n0.682905 0.975982 0.500000 Si\n0.317095 0.024018 0.500000 Si\n0.182905 0.524018 0.000000 Si\n0.817095 0.475982 0.000000 Si\n0.024018 0.682905 0.500000 Si\n0.975982 0.317095 0.500000 Si\n0.475982 0.182905 0.000000 Si\n0.524018 0.817095 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-Si-Yb",
"density": 7.321884156118635,
"density_atomic": 0.06741674590228919,
"volume": 593.3243953657183,
"volume_molar": 8.932707563085618,
"formula_full": "Yb8 Fe12 Si20",
"formula_reduced": "Yb2Fe3Si5",
"formula_anonymous": "A2B3C5",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.52881515,
"band_gap": 0.0,
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"total_magnetization": 1.679646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.891000Z",
"spacegroup": 128
},
{
"id": "mp-1256602",
"created_at": "2022-09-04T14:47:59.523100Z",
"structure_string": "Si2 H28 O8 F12\n1.0\n5.646902 0.000000 -1.945176\n0.000000 13.120124 0.000000\n-0.040279 0.000000 6.411094\nSi H O F\n2 28 8 12\ndirect\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.641289 0.096057 0.415578 H\n0.358711 0.596057 0.084422 H\n0.358711 0.903943 0.584422 H\n0.641289 0.403943 0.915578 H\n0.734070 0.123020 0.212751 H\n0.265930 0.623020 0.287249 H\n0.265930 0.876980 0.787249 H\n0.734070 0.376980 0.712751 H\n0.860987 0.185523 0.475353 H\n0.139013 0.685523 0.024647 H\n0.139013 0.814477 0.524647 H\n0.860987 0.314477 0.975353 H\n0.111572 0.286144 0.601566 H\n0.888428 0.786144 0.898434 H\n0.888428 0.713856 0.398434 H\n0.111572 0.213856 0.101566 H\n0.141335 0.176123 0.730058 H\n0.858665 0.676123 0.769942 H\n0.858665 0.823877 0.269942 H\n0.141335 0.323877 0.230058 H\n0.360151 0.076841 0.568205 H\n0.639849 0.576841 0.931795 H\n0.639849 0.923159 0.431795 H\n0.360151 0.423159 0.068205 H\n0.464460 0.082485 0.673422 H\n0.535540 0.582485 0.826578 H\n0.535540 0.917515 0.326578 H\n0.464460 0.417515 0.173422 H\n0.697645 0.152198 0.345373 O\n0.302355 0.652198 0.154627 O\n0.302355 0.847802 0.654627 O\n0.697645 0.347802 0.845373 O\n0.029800 0.225602 0.636965 O\n0.970200 0.725602 0.863035 O\n0.970200 0.774398 0.363035 O\n0.029800 0.274398 0.136965 O\n0.190090 0.396012 0.527193 F\n0.809910 0.896012 0.972807 F\n0.809910 0.603988 0.472807 F\n0.190090 0.103988 0.027193 F\n0.225867 0.581379 0.491912 F\n0.774133 0.081379 0.008088 F\n0.774133 0.418621 0.508088 F\n0.225867 0.918621 0.991912 F\n0.088134 0.512579 0.777931 F\n0.911866 0.012579 0.722069 F\n0.911866 0.487421 0.222069 F\n0.088134 0.987421 0.277931 F\n",
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"nelements": 4,
"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si",
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"density_atomic": 0.10549468585236471,
"volume": 473.9575230355476,
"volume_molar": 5.708477835962019,
"formula_full": "Si2 H28 O8 F12",
"formula_reduced": "SiH14(O2F3)2",
"formula_anonymous": "AB4C6D14",
"energy": -248.4930796,
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"energy_uncorrected": -237.4530796,
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"total_magnetization": 7.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.451000Z",
"spacegroup": 14
}
]
}