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{
"id": "mp-1213465",
"created_at": "2022-09-04T14:43:12.110696Z",
"structure_string": "Cu4 Ag4 As8 H12 O32\n1.0\n7.870732 0.000000 0.000000\n0.000000 9.396035 0.000000\n0.000000 2.404730 9.570926\nCu Ag As H O\n4 4 8 12 32\ndirect\n0.817850 0.905754 0.504523 Cu\n0.182150 0.094246 0.495477 Cu\n0.317850 0.094246 0.995477 Cu\n0.682150 0.905754 0.004523 Cu\n0.233171 0.732786 0.508020 Ag\n0.766829 0.267214 0.491980 Ag\n0.733171 0.267214 0.991980 Ag\n0.266829 0.732786 0.008020 Ag\n0.493402 0.970611 0.703563 As\n0.506598 0.029389 0.296437 As\n0.993402 0.029389 0.796437 As\n0.006598 0.970611 0.203563 As\n0.313870 0.431335 0.825592 As\n0.686130 0.568665 0.174408 As\n0.813870 0.568665 0.674408 As\n0.186130 0.431335 0.325592 As\n0.057508 0.434535 0.654695 H\n0.942492 0.565465 0.345305 H\n0.557508 0.565465 0.845305 H\n0.442492 0.434535 0.154695 H\n0.994229 0.793705 0.766338 H\n0.005771 0.206295 0.233662 H\n0.494229 0.206295 0.733662 H\n0.505771 0.793705 0.266338 H\n0.337750 0.433915 0.523505 H\n0.662250 0.566085 0.476495 H\n0.837750 0.566085 0.976495 H\n0.162250 0.433915 0.023505 H\n0.024033 0.835365 0.848037 O\n0.975967 0.164635 0.151963 O\n0.524033 0.164635 0.651963 O\n0.475967 0.835365 0.348037 O\n0.937323 0.723812 0.623090 O\n0.062677 0.276188 0.376910 O\n0.437323 0.276188 0.876910 O\n0.562677 0.723812 0.123090 O\n0.663507 0.879094 0.661341 O\n0.336493 0.120906 0.338659 O\n0.163507 0.120906 0.838659 O\n0.836493 0.879094 0.161341 O\n0.427005 0.582237 0.851426 O\n0.572995 0.417763 0.148574 O\n0.927005 0.417763 0.648574 O\n0.072995 0.582237 0.351426 O\n0.129933 0.430159 0.924638 O\n0.870067 0.569841 0.075362 O\n0.629933 0.569841 0.575362 O\n0.370067 0.430159 0.424638 O\n0.477077 0.923984 0.883947 O\n0.522923 0.076016 0.116053 O\n0.977077 0.076016 0.616053 O\n0.022923 0.923984 0.383947 O\n0.243486 0.466941 0.657571 O\n0.756514 0.533059 0.342429 O\n0.743486 0.533059 0.842429 O\n0.256514 0.466941 0.157571 O\n0.309505 0.935941 0.622175 O\n0.690495 0.064059 0.377825 O\n0.809505 0.064059 0.877825 O\n0.190495 0.935941 0.122175 O\n",
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"formula_full": "Cu4 Ag4 As8 H12 O32",
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"updated_at": "2021-11-28T01:36:05.437000Z",
"spacegroup": 14
},
{
"id": "mp-1233539",
"created_at": "2022-09-04T14:48:26.069819Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.795329 -0.083406 1.315772\n-0.167769 7.724465 1.238683\n-0.028680 -0.121123 10.264407\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.020736 0.444264 0.114534 Ba\n0.501973 0.010045 0.490677 Ba\n0.981816 0.657528 0.785478 Mg\n0.002723 0.008546 0.491739 Mo\n0.008504 0.001138 0.991829 Mo\n0.455822 0.528346 0.255017 Mo\n0.544843 0.475491 0.740396 Mo\n0.800563 0.756818 0.292009 P\n0.306236 0.140379 0.191854 P\n0.199102 0.254073 0.698353 P\n0.694238 0.856613 0.806617 P\n0.760487 0.391395 0.442776 P\n0.652864 0.268719 0.035397 P\n0.240764 0.617216 0.553531 P\n0.352944 0.728084 0.963071 P\n0.920666 0.794104 0.157378 O\n0.291163 0.002390 0.312488 O\n0.083816 0.206614 0.832239 O\n0.662313 0.990789 0.694525 O\n0.609809 0.743714 0.283285 O\n0.289606 0.324554 0.230227 O\n0.390819 0.269685 0.702256 O\n0.724544 0.673677 0.763419 O\n0.824333 0.874428 0.393867 O\n0.173960 0.124982 0.099753 O\n0.176383 0.142624 0.591660 O\n0.858461 0.884303 0.865947 O\n0.858786 0.560548 0.345319 O\n0.497690 0.133007 0.107761 O\n0.318809 0.680710 0.115259 O\n0.257095 0.592156 0.409103 O\n0.645769 0.303033 0.887565 O\n0.744612 0.422482 0.585986 O\n0.366985 0.564888 0.895928 O\n0.413682 0.647093 0.598978 O\n0.642548 0.431623 0.104963 O\n0.137783 0.452109 0.650681 O\n0.211675 0.842126 0.914340 O\n0.113428 0.759779 0.593158 O\n0.815554 0.173571 0.065977 O\n0.877493 0.244680 0.406952 O\n0.533512 0.837362 0.927174 O\n0.585091 0.367647 0.398032 O\n",
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"formula_full": "Ba2 Mg1 Mo4 P8 O28",
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{
"id": "mp-1208853",
"created_at": "2022-09-04T14:40:43.072406Z",
"structure_string": "U8 B16 Ru16\n1.0\n6.470879 0.000000 0.000000\n0.000000 6.470879 0.000000\n-3.235439 -3.235439 12.857088\nU B Ru\n8 16 16\ndirect\n0.125000 0.375000 0.250000 U\n0.125000 0.875000 0.250000 U\n0.125000 0.875000 0.750000 U\n0.625000 0.375000 0.250000 U\n0.625000 0.875000 0.750000 U\n0.625000 0.875000 0.250000 U\n0.625000 0.375000 0.750000 U\n0.125000 0.375000 0.750000 U\n0.413635 0.261987 0.554012 B\n0.140377 0.292025 0.554012 B\n0.542025 0.163635 0.054012 B\n0.336365 0.957975 0.945988 B\n0.836365 0.488013 0.945988 B\n0.511988 0.890377 0.054012 B\n0.609623 0.988012 0.945988 B\n0.109623 0.457975 0.945988 B\n0.207975 0.359623 0.445988 B\n0.707975 0.586365 0.445988 B\n0.238012 0.086365 0.445988 B\n0.738012 0.859623 0.445988 B\n0.913635 0.792025 0.554012 B\n0.640377 0.761988 0.554012 B\n0.011987 0.663635 0.054012 B\n0.042025 0.390377 0.054012 B\n0.512598 0.293455 0.409656 Ru\n0.897059 0.116201 0.409656 Ru\n0.366201 0.262598 0.909656 Ru\n0.237402 0.133799 0.090344 Ru\n0.737402 0.456545 0.090344 Ru\n0.543455 0.647059 0.909656 Ru\n0.852941 0.956545 0.090344 Ru\n0.352941 0.633799 0.090344 Ru\n0.383799 0.602941 0.590344 Ru\n0.883799 0.487402 0.590344 Ru\n0.206545 0.987402 0.590344 Ru\n0.706545 0.102941 0.590344 Ru\n0.012598 0.616201 0.409656 Ru\n0.397059 0.793455 0.409656 Ru\n0.043455 0.762598 0.909656 Ru\n0.866201 0.147059 0.909656 Ru\n",
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{
"id": "mp-882849",
"created_at": "2022-09-04T14:40:58.302522Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.245555 0.000000 0.000000\n0.200642 9.151194 0.000000\n0.119014 0.241039 10.020324\nLi Fe B O\n3 8 8 24\ndirect\n0.326753 0.326943 0.414470 Li\n0.330445 0.323975 0.911048 Li\n0.827610 0.827900 0.406223 Li\n0.163384 0.833153 0.632085 Fe\n0.165138 0.503855 0.130010 Fe\n0.325743 0.988358 0.877691 Fe\n0.351541 0.660155 0.377116 Fe\n0.677505 0.337118 0.630804 Fe\n0.664564 0.001113 0.128468 Fe\n0.846290 0.158906 0.374494 Fe\n0.816736 0.519899 0.876506 Fe\n0.165373 0.500959 0.626145 B\n0.167141 0.829528 0.128004 B\n0.338315 0.999453 0.379834 B\n0.326029 0.671343 0.876884 B\n0.660407 0.999521 0.627900 B\n0.669139 0.331111 0.123744 B\n0.842501 0.497934 0.378600 B\n0.826168 0.168508 0.877985 B\n0.100828 0.481659 0.336672 O\n0.088276 0.155547 0.876578 O\n0.172787 0.796820 0.835930 O\n0.216165 0.872338 0.426781 O\n0.220091 0.132623 0.379616 O\n0.198041 0.544488 0.921343 O\n0.321286 0.378380 0.619340 O\n0.325427 0.939018 0.074384 O\n0.257364 0.636599 0.587633 O\n0.278879 0.697460 0.168043 O\n0.408671 0.347884 0.112419 O\n0.410491 0.986411 0.679223 O\n0.592094 0.983137 0.333491 O\n0.578102 0.681427 0.871410 O\n0.695065 0.296332 0.835465 O\n0.714297 0.370730 0.421855 O\n0.725086 0.631066 0.378584 O\n0.673952 0.053286 0.924846 O\n0.827462 0.444778 0.087355 O\n0.811007 0.877738 0.610302 O\n0.746078 0.135521 0.587693 O\n0.772814 0.197153 0.166053 O\n0.914093 0.854400 0.142303 O\n0.913262 0.489131 0.665292 O\n",
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{
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"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.233456 0.000000 0.000000\n-0.093405 -9.166663 0.000000\n2.606457 4.404085 10.109838\nLi Fe B O\n3 8 8 24\ndirect\n0.290264 0.275781 0.914134 Li\n0.485651 0.504460 0.655272 Li\n0.976352 0.000179 0.649527 Li\n0.021531 0.349102 0.370391 Fe\n0.258203 0.931027 0.882352 Fe\n0.465024 0.156070 0.623735 Fe\n0.243721 0.566527 0.139754 Fe\n0.771074 0.442790 0.886324 Fe\n0.520070 0.853813 0.374328 Fe\n0.975354 0.649138 0.627258 Fe\n0.737191 0.064197 0.124765 Fe\n0.031769 0.693164 0.387673 B\n0.256105 0.590763 0.865092 B\n0.477675 0.813442 0.625786 B\n0.238045 0.899624 0.133459 B\n0.527508 0.187398 0.377054 B\n0.768879 0.114084 0.877868 B\n0.970289 0.319418 0.631724 B\n0.727774 0.387052 0.120770 B\n0.018320 0.096506 0.857496 O\n0.110730 0.695322 0.820223 O\n0.144777 0.496512 0.914335 O\n0.098227 0.192221 0.636550 O\n0.071673 0.424174 0.584255 O\n0.230387 0.830378 0.659190 O\n0.266381 0.680186 0.349350 O\n0.509876 0.574052 0.852582 O\n0.616946 0.226294 0.841615 O\n0.462800 0.074933 0.421771 O\n0.376077 0.310462 0.383575 O\n0.651664 0.026857 0.929958 O\n0.369444 0.986641 0.084705 O\n0.615968 0.686037 0.630524 O\n0.579247 0.926013 0.590992 O\n0.381561 0.795212 0.180312 O\n0.464643 0.380095 0.103295 O\n0.738543 0.353859 0.674233 O\n0.759682 0.175263 0.332471 O\n0.960328 0.575800 0.430181 O\n0.874720 0.811705 0.389827 O\n0.858912 0.484010 0.078564 O\n0.884091 0.290980 0.175683 O\n0.979495 0.916801 0.132444 O\n",
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{
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"structure_string": "Zn6 Fe6 As8 O32\n1.0\n5.284639 0.000000 0.000000\n0.000000 8.626456 0.000000\n0.000000 5.740462 15.147889\nZn Fe As O\n6 6 8 32\ndirect\n0.560175 0.307979 0.215205 Zn\n0.060175 0.692021 0.284795 Zn\n0.439825 0.692021 0.784795 Zn\n0.939825 0.307979 0.715205 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.495788 0.199194 0.624602 Fe\n0.504212 0.800806 0.375398 Fe\n0.995788 0.800806 0.875398 Fe\n0.004212 0.199194 0.124602 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.978604 0.031021 0.351921 As\n0.495307 0.415025 0.394267 As\n0.995307 0.584975 0.105733 As\n0.004693 0.415025 0.894267 As\n0.021396 0.968979 0.648079 As\n0.504693 0.584975 0.605733 As\n0.521396 0.031021 0.851921 As\n0.478604 0.968979 0.148079 As\n0.401139 0.817943 0.248955 O\n0.929832 0.751858 0.011615 O\n0.408994 0.392582 0.298800 O\n0.384576 0.161351 0.154027 O\n0.591006 0.607418 0.701200 O\n0.098861 0.817943 0.748955 O\n0.908994 0.607418 0.201200 O\n0.710383 0.499749 0.895293 O\n0.689301 0.081383 0.927404 O\n0.598861 0.182057 0.751045 O\n0.115424 0.161351 0.654027 O\n0.289617 0.500251 0.104707 O\n0.285701 0.571722 0.402262 O\n0.310699 0.918617 0.072596 O\n0.700689 0.990331 0.627744 O\n0.200689 0.009669 0.872256 O\n0.785701 0.428278 0.097738 O\n0.091006 0.392582 0.798800 O\n0.189301 0.918617 0.572596 O\n0.210383 0.500251 0.604707 O\n0.799311 0.990331 0.127744 O\n0.299311 0.009669 0.372256 O\n0.070168 0.248142 0.988385 O\n0.429832 0.248142 0.488385 O\n0.714299 0.428278 0.597738 O\n0.901139 0.182057 0.251045 O\n0.615424 0.838649 0.845973 O\n0.810699 0.081383 0.427404 O\n0.570168 0.751858 0.511615 O\n0.789617 0.499749 0.395293 O\n0.214299 0.571722 0.902262 O\n0.884576 0.838649 0.345973 O\n",
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{
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"id": "mp-1196895",
"created_at": "2022-09-04T14:47:35.576457Z",
"structure_string": "Rb4 Cr4 P8 O28\n1.0\n10.067232 0.000000 0.000000\n0.000000 7.598646 0.000000\n0.000000 2.306179 8.048699\nRb Cr P O\n4 4 8 28\ndirect\n0.311598 0.186313 0.450571 Rb\n0.811598 0.813687 0.049429 Rb\n0.688402 0.813687 0.549429 Rb\n0.188402 0.186313 0.950571 Rb\n0.398951 0.762036 0.260395 Cr\n0.898951 0.237964 0.239605 Cr\n0.601049 0.237964 0.739605 Cr\n0.101049 0.762036 0.760395 Cr\n0.595896 0.131349 0.167757 P\n0.095896 0.868651 0.332243 P\n0.404104 0.868651 0.832243 P\n0.904104 0.131349 0.667757 P\n0.632688 0.433380 0.312224 P\n0.132688 0.566620 0.187776 P\n0.367312 0.566620 0.687776 P\n0.867312 0.433380 0.812224 P\n0.279922 0.555404 0.240652 O\n0.779922 0.444596 0.259348 O\n0.720078 0.444596 0.759348 O\n0.220078 0.555404 0.740652 O\n0.498733 0.991341 0.273658 O\n0.998733 0.008659 0.226342 O\n0.501267 0.008659 0.726342 O\n0.001267 0.991341 0.773658 O\n0.575494 0.627442 0.267730 O\n0.075494 0.372558 0.232270 O\n0.424506 0.372558 0.732270 O\n0.924506 0.627442 0.767730 O\n0.236143 0.913431 0.258095 O\n0.736143 0.086569 0.241905 O\n0.763857 0.086569 0.741905 O\n0.263857 0.913431 0.758095 O\n0.394940 0.679659 0.510976 O\n0.894940 0.320341 0.989024 O\n0.605060 0.320341 0.489024 O\n0.105060 0.679659 0.010976 O\n0.553511 0.328604 0.193595 O\n0.053511 0.671396 0.306405 O\n0.446489 0.671396 0.806405 O\n0.946489 0.328604 0.693595 O\n0.588910 0.147077 0.984980 O\n0.088910 0.852923 0.515020 O\n0.411090 0.852923 0.015020 O\n0.911090 0.147077 0.484980 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Rb",
"density": 3.359431546970129,
"density_atomic": 0.0714629106422819,
"volume": 615.7040009222192,
"volume_molar": 8.426945818292667,
"formula_full": "Rb4 Cr4 P8 O28",
"formula_reduced": "RbCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.35473089000004,
"energy_per_atom": -7.780789338409092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.12273089,
"band_gap": 2.9787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0048616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.866000Z",
"spacegroup": 14
}
]
}