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{
"id": "mp-1215927",
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{
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{
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"structure_string": "Nd4 Ge8 Ir4\n1.0\n-2.197380 4.507893 8.159108\n2.197380 -4.507893 8.159108\n2.197380 4.507893 -8.159108\nNd Ge Ir\n4 8 4\ndirect\n0.706391 0.206391 0.500000 Nd\n0.293609 0.793609 0.500000 Nd\n0.739854 0.000000 0.739854 Nd\n0.260146 0.000000 0.260146 Nd\n0.422470 0.422470 0.000000 Ge\n0.577530 0.577530 0.000000 Ge\n0.921094 0.421094 0.500000 Ge\n0.078906 0.578906 0.500000 Ge\n0.044671 0.198756 0.845916 Ge\n0.955329 0.801244 0.154084 Ge\n0.647160 0.801244 0.845916 Ge\n0.352840 0.198756 0.154084 Ge\n0.101598 0.353560 0.748038 Ir\n0.898402 0.646440 0.251962 Ir\n0.394477 0.646440 0.748038 Ir\n0.605523 0.353560 0.251962 Ir\n",
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"formula_full": "Nd4 Ge8 Ir4",
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{
"id": "mp-30967",
"created_at": "2022-09-04T14:44:28.776858Z",
"structure_string": "Tb24 Co14\n1.0\n11.303598 0.000000 0.000000\n0.000000 8.318907 0.000000\n0.000000 6.430913 9.023400\nTb Co\n24 14\ndirect\n0.705600 0.233864 0.539213 Tb\n0.205600 0.766136 0.960787 Tb\n0.840425 0.502021 0.658437 Tb\n0.340425 0.497979 0.841563 Tb\n0.159575 0.497979 0.341563 Tb\n0.659575 0.502021 0.158437 Tb\n0.003555 0.841888 0.353528 Tb\n0.503555 0.158112 0.146472 Tb\n0.996445 0.158112 0.646472 Tb\n0.496445 0.841888 0.853528 Tb\n0.794400 0.233864 0.039213 Tb\n0.294400 0.766136 0.460787 Tb\n0.928514 0.767853 0.085623 Tb\n0.428514 0.232147 0.414377 Tb\n0.071486 0.232147 0.914377 Tb\n0.571486 0.767853 0.585623 Tb\n0.300831 0.248614 0.676385 Tb\n0.800831 0.751386 0.823615 Tb\n0.699169 0.751386 0.323615 Tb\n0.199169 0.248614 0.176385 Tb\n0.930334 0.262122 0.308734 Tb\n0.430334 0.737878 0.191266 Tb\n0.069666 0.737878 0.691266 Tb\n0.569666 0.262122 0.808734 Tb\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.678390 0.906023 0.027662 Co\n0.178390 0.093977 0.472338 Co\n0.321610 0.093977 0.972338 Co\n0.821610 0.906023 0.527662 Co\n0.400331 0.495590 0.099730 Co\n0.900331 0.504410 0.400270 Co\n0.599669 0.504410 0.900270 Co\n0.099669 0.495590 0.599730 Co\n0.810798 0.098885 0.841086 Co\n0.310798 0.901115 0.658914 Co\n0.189202 0.901115 0.158914 Co\n0.689202 0.098885 0.341086 Co\n",
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"elements": [
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"density": 9.079163902835027,
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"formula_full": "Tb24 Co14",
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"formula_anonymous": "A7B12",
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"spacegroup": 14
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{
"id": "mp-1234694",
"created_at": "2022-09-04T14:44:28.027829Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.244209 -0.149681 -1.837437\n-2.694858 8.678786 0.239294\n0.154999 0.457285 8.918811\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.995922 0.035920 0.639736 Mg\n0.253545 0.748601 0.212073 Co\n0.620356 0.556203 0.875226 Co\n0.061690 0.768688 0.477972 Co\n0.401049 0.461976 0.145710 Co\n0.736343 0.082991 0.354743 Co\n0.766631 0.279662 0.779401 Co\n0.179449 0.450578 0.526034 Ag\n0.765312 0.502985 0.481068 Ag\n0.273625 0.209981 0.871546 P\n0.752868 0.816438 0.143364 P\n0.391676 0.184395 0.431676 P\n0.141739 0.634845 0.845173 P\n0.589499 0.788705 0.577118 P\n0.886982 0.390882 0.159910 P\n0.348487 0.141011 0.182023 H\n0.208574 0.880170 0.921468 H\n0.682911 0.863374 0.830374 H\n0.821177 0.145006 0.081391 H\n0.312467 0.546764 0.908623 O\n0.184682 0.770635 0.969392 O\n0.663611 0.911320 0.716993 O\n0.845629 0.255899 0.035968 O\n0.393088 0.348531 0.368698 O\n0.169173 0.723082 0.697128 O\n0.551951 0.623973 0.641904 O\n0.876105 0.312348 0.316167 O\n0.186001 0.101682 0.490541 O\n0.387866 0.085845 0.286113 O\n0.733281 0.781571 0.971076 O\n0.763281 0.986479 0.160552 O\n0.300160 0.243030 0.042840 O\n0.235819 0.036067 0.840752 O\n0.549823 0.706016 0.200016 O\n0.974010 0.786705 0.246407 O\n0.474359 0.312948 0.808664 O\n0.797584 0.849465 0.508501 O\n0.903160 0.520342 0.831059 O\n0.618204 0.191521 0.551657 O\n0.120635 0.508708 0.168378 O\n0.383370 0.801769 0.449700 O\n0.707635 0.472886 0.101025 O\n0.050265 0.234690 0.761216 O\n",
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{
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"created_at": "2022-09-04T14:44:28.762612Z",
"structure_string": "Nb4 Sb2 O12\n1.0\n2.521217 8.586402 0.000000\n-2.521217 8.586402 0.000000\n0.000000 0.120254 5.627478\nNb Sb O\n4 2 12\ndirect\n0.917791 0.428294 0.828603 Nb\n0.428294 0.917791 0.328603 Nb\n0.571706 0.082209 0.671397 Nb\n0.082209 0.571706 0.171397 Nb\n0.193351 0.806649 0.750000 Sb\n0.806649 0.193351 0.250000 Sb\n0.844558 0.715867 0.848940 O\n0.715867 0.844558 0.348940 O\n0.680673 0.596102 0.571034 O\n0.596102 0.680673 0.071034 O\n0.986237 0.147335 0.919382 O\n0.147335 0.986237 0.419382 O\n0.852665 0.013763 0.580618 O\n0.013763 0.852665 0.080618 O\n0.403898 0.319327 0.928966 O\n0.319327 0.403898 0.428966 O\n0.284133 0.155442 0.651060 O\n0.155442 0.284133 0.151060 O\n",
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{
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"structure_string": "Mn3 P3 Pd3\n1.0\n3.202413 -5.546741 0.000000\n3.202413 5.546741 0.000000\n0.000000 0.000000 3.636226\nMn P Pd\n3 3 3\ndirect\n0.595237 0.000000 0.000000 Mn\n0.000000 0.595237 0.000000 Mn\n0.404763 0.404763 0.000000 Mn\n0.333333 0.666667 0.500000 P\n0.666667 0.333333 0.500000 P\n0.000000 0.000000 0.000000 P\n0.264328 0.000000 0.500000 Pd\n0.000000 0.264328 0.500000 Pd\n0.735672 0.735672 0.500000 Pd\n",
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{
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{
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{
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"created_at": "2022-09-04T14:44:28.110804Z",
"structure_string": "Ca4 Si4 H8 O16\n1.0\n11.689117 1.798376 0.000000\n0.000000 1.798376 9.703281\n11.689117 0.000000 9.703281\nCa Si H O\n4 4 8 16\ndirect\n0.460840 0.167812 0.123761 Ca\n0.167812 0.460840 0.247588 Ca\n0.126239 0.002412 0.789160 Ca\n0.002412 0.126239 0.082188 Ca\n0.188281 0.541736 0.518924 Si\n0.541736 0.188281 0.751059 Si\n0.731076 0.498941 0.061719 Si\n0.498941 0.731076 0.708264 Si\n0.710941 0.370797 0.404998 H\n0.370797 0.710941 0.513265 H\n0.845002 0.736735 0.539059 H\n0.736735 0.845002 0.879203 H\n0.311606 0.773539 0.607222 H\n0.773539 0.311606 0.307632 H\n0.642778 0.942368 0.938394 H\n0.942368 0.642778 0.476461 H\n0.870958 0.870958 0.129042 O\n0.120958 0.120958 0.379042 O\n0.048789 0.568070 0.658699 O\n0.568070 0.048789 0.724441 O\n0.591301 0.525559 0.201211 O\n0.525559 0.591301 0.681930 O\n0.560954 0.951491 0.076027 O\n0.951491 0.560954 0.411527 O\n0.173973 0.838473 0.689046 O\n0.838473 0.173973 0.298509 O\n0.399581 0.730844 0.552144 O\n0.730844 0.399581 0.317431 O\n0.697856 0.932569 0.850419 O\n0.932569 0.697856 0.519156 O\n0.257160 0.257160 0.742840 O\n0.507160 0.507160 0.992840 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.1846219539074063,
"density_atomic": 0.07844028636425175,
"volume": 407.9536356025292,
"volume_molar": 7.677356928600557,
"formula_full": "Ca4 Si4 H8 O16",
"formula_reduced": "CaSi(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -194.99019955,
"energy_per_atom": -6.0934437359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.99819955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.135000Z",
"spacegroup": 43
},
{
"id": "mp-1018784",
"created_at": "2022-09-04T14:44:29.673220Z",
"structure_string": "Li1 Ce1 Cu2 P2\n1.0\n2.006952 -3.476144 0.000000\n2.006952 3.476144 0.000000\n0.000000 0.000000 6.739299\nLi Ce Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.339399 Cu\n0.333333 0.666667 0.660601 Cu\n0.666667 0.333333 0.731156 P\n0.333333 0.666667 0.268844 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Ce",
"Cu",
"P"
],
"chemical_system": "Ce-Cu-Li-P",
"density": 5.935176700491761,
"density_atomic": 0.06380750823507876,
"volume": 94.03282099490362,
"volume_molar": 9.43798140151988,
"formula_full": "Li1 Ce1 Cu2 P2",
"formula_reduced": "LiCe(CuP)2",
"formula_anonymous": "ABC2D2",
"energy": -31.545364740000004,
"energy_per_atom": -5.25756079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.545364740000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8888615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.491000Z",
"spacegroup": 164
}
]
}