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{
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{
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{
"id": "mp-1221789",
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"structure_string": "Mn3 Cr1 As4\n1.0\n3.425948 0.000000 0.000000\n0.000000 5.548631 0.000000\n0.000000 0.026889 6.062893\nMn Cr As\n3 1 4\ndirect\n0.500000 0.003177 0.193017 Mn\n0.000000 0.497045 0.693715 Mn\n0.000000 0.996064 0.806074 Mn\n0.500000 0.503119 0.305227 Cr\n0.500000 0.698626 0.918913 As\n0.500000 0.199481 0.581323 As\n0.000000 0.299739 0.080484 As\n0.000000 0.802749 0.421247 As\n",
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{
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{
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{
"id": "mp-1395111",
"created_at": "2022-09-04T14:43:14.487515Z",
"structure_string": "U4 Ga20 Ni11\n1.0\n2.061216 10.370101 0.000000\n-2.061216 10.370101 0.000000\n0.000000 8.707676 12.607091\nU Ga Ni\n4 20 11\ndirect\n0.884099 0.884099 0.830720 U\n0.774764 0.774764 0.322891 U\n0.229779 0.229779 0.677882 U\n0.115901 0.115901 0.169280 U\n0.937292 0.937292 0.296985 Ga\n0.704131 0.704131 0.999880 Ga\n0.402383 0.402383 0.496394 Ga\n0.750442 0.750442 0.798010 Ga\n0.112279 0.112279 0.951653 Ga\n0.254554 0.254554 0.202247 Ga\n0.375763 0.375763 0.693455 Ga\n0.300950 0.300950 0.001329 Ga\n0.603188 0.603188 0.505053 Ga\n0.067356 0.067356 0.706084 Ga\n0.542863 0.542863 0.122667 Ga\n0.008037 0.008037 0.411789 Ga\n0.200027 0.200027 0.497584 Ga\n0.457137 0.457137 0.877333 Ga\n0.997986 0.997986 0.589959 Ga\n0.805134 0.805134 0.502496 Ga\n0.892668 0.892668 0.049348 Ga\n0.630103 0.630103 0.305295 Ga\n0.392307 0.392307 0.192155 Ga\n0.611889 0.611889 0.810143 Ga\n0.868693 0.868693 0.606783 Ni\n0.496946 0.496946 0.691906 Ni\n0.135938 0.135938 0.393968 Ni\n0.026249 0.026249 0.889371 Ni\n0.500000 0.500000 0.000000 Ni\n0.347077 0.347077 0.387354 Ni\n0.978211 0.978211 0.112836 Ni\n0.658802 0.658802 0.613807 Ni\n0.755495 0.755495 0.114049 Ni\n0.508123 0.508123 0.309885 Ni\n0.250026 0.250026 0.887239 Ni\n",
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{
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"structure_string": "Lu2 Ag1 Ru1\n1.0\n0.000000 3.434379 3.434379\n3.434379 0.000000 3.434379\n3.434379 3.434379 0.000000\nLu Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Mg2 Ti4 O8\n1.0\n1.455962 7.495073 0.000000\n-1.455962 7.495073 0.000000\n0.000000 6.144521 7.420735\nMg Ti O\n2 4 8\ndirect\n0.664202 0.664202 0.320051 Mg\n0.335798 0.335798 0.679949 Mg\n0.370139 0.370139 0.949027 Ti\n0.850527 0.850527 0.319310 Ti\n0.149473 0.149473 0.680690 Ti\n0.629861 0.629861 0.050973 Ti\n0.152000 0.152000 0.887060 O\n0.533311 0.533311 0.767966 O\n0.466689 0.466689 0.232034 O\n0.848000 0.848000 0.112940 O\n0.832867 0.832867 0.837545 O\n0.211063 0.211063 0.423107 O\n0.167133 0.167133 0.162455 O\n0.788937 0.788937 0.576893 O\n",
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{
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{
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"structure_string": "Li4 Cu4 P8 O28\n1.0\n13.348586 0.000000 0.000000\n0.000000 4.913351 0.000000\n0.000000 4.499472 8.243317\nLi Cu P O\n4 4 8 28\ndirect\n0.370782 0.969505 0.361344 Li\n0.870782 0.030495 0.138656 Li\n0.129218 0.969505 0.861344 Li\n0.629218 0.030495 0.638656 Li\n0.848706 0.065922 0.739075 Cu\n0.348706 0.934078 0.760925 Cu\n0.651294 0.065922 0.239075 Cu\n0.151294 0.934078 0.260925 Cu\n0.831369 0.746051 0.531382 P\n0.168631 0.253949 0.468618 P\n0.974107 0.516036 0.776822 P\n0.025893 0.483964 0.223178 P\n0.474107 0.483964 0.723178 P\n0.668631 0.746051 0.031382 P\n0.331369 0.253949 0.968618 P\n0.525893 0.516036 0.276822 P\n0.948638 0.684517 0.581991 O\n0.577505 0.609254 0.696556 O\n0.716177 0.845680 0.151381 O\n0.216177 0.154320 0.348619 O\n0.283823 0.154320 0.848619 O\n0.321651 0.022499 0.144562 O\n0.457711 0.227481 0.671591 O\n0.889132 0.265859 0.857875 O\n0.077505 0.390746 0.803444 O\n0.110868 0.734141 0.142125 O\n0.542289 0.772519 0.328409 O\n0.285349 0.574198 0.927717 O\n0.051362 0.315483 0.418009 O\n0.178349 0.022499 0.644562 O\n0.785349 0.425802 0.572283 O\n0.389132 0.734141 0.642125 O\n0.714651 0.425802 0.072283 O\n0.957711 0.772519 0.828409 O\n0.042289 0.227481 0.171591 O\n0.783823 0.845680 0.651381 O\n0.821651 0.977501 0.355438 O\n0.610868 0.265859 0.357875 O\n0.678349 0.977501 0.855438 O\n0.422495 0.390746 0.303444 O\n0.448638 0.315483 0.918009 O\n0.214651 0.574198 0.427717 O\n0.922495 0.609254 0.196556 O\n0.551362 0.684517 0.081991 O\n",
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{
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"structure_string": "K4 Cr6 Cl4 F12\n1.0\n11.451857 0.000000 0.000000\n0.000000 6.659149 0.000000\n0.000000 4.111398 6.394672\nK Cr Cl F\n4 6 4 12\ndirect\n0.050177 0.303419 0.358310 K\n0.949823 0.696581 0.641690 K\n0.449823 0.303419 0.858310 K\n0.550177 0.696581 0.141690 K\n0.246766 0.838831 0.778238 Cr\n0.746766 0.161169 0.721762 Cr\n0.000000 0.000000 0.000000 Cr\n0.253234 0.838831 0.278238 Cr\n0.753234 0.161169 0.221762 Cr\n0.500000 0.000000 0.500000 Cr\n0.329825 0.331637 0.474356 Cl\n0.170175 0.331637 0.974356 Cl\n0.829825 0.668363 0.025644 Cl\n0.670175 0.668363 0.525644 Cl\n0.687434 0.143386 0.982772 F\n0.091121 0.739790 0.247478 F\n0.083907 0.943374 0.794058 F\n0.908879 0.260210 0.752522 F\n0.916093 0.056626 0.205942 F\n0.583907 0.056626 0.705942 F\n0.591121 0.260210 0.252522 F\n0.408879 0.739790 0.747478 F\n0.812566 0.143386 0.482772 F\n0.416093 0.943374 0.294058 F\n0.187434 0.856614 0.517228 F\n0.312566 0.856614 0.017228 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-Cr-F-K",
"density": 2.8540690330708385,
"density_atomic": 0.0533163519267746,
"volume": 487.65527010754136,
"volume_molar": 11.295110303628594,
"formula_full": "K4 Cr6 Cl4 F12",
"formula_reduced": "K2Cr3(ClF3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -161.86401664,
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"formation_energy": null,
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"energy_uncorrected": -141.87001664,
"band_gap": 2.1231,
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"updated_at": "2021-11-28T01:36:15.853000Z",
"spacegroup": 14
},
{
"id": "mp-675093",
"created_at": "2022-09-04T14:43:14.330632Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.711592 0.000000 0.000000\n-2.880767 8.244897 0.000000\n-2.905574 -4.118394 7.133509\nHf N O\n16 16 8\ndirect\n0.541662 0.759368 0.789192 Hf\n0.501600 0.490058 0.008557 Hf\n0.747606 0.778662 0.526825 Hf\n0.250065 0.714990 0.958449 Hf\n0.281093 0.533153 0.240632 Hf\n0.796557 0.040391 0.259332 Hf\n0.989807 0.987202 0.997200 Hf\n0.965696 0.248774 0.713623 Hf\n0.031394 0.748669 0.289286 Hf\n0.510491 0.018468 0.508284 Hf\n0.009595 0.505920 0.495625 Hf\n0.218829 0.961556 0.750764 Hf\n0.712491 0.468114 0.752005 Hf\n0.750764 0.286950 0.028497 Hf\n0.244822 0.203805 0.463919 Hf\n0.460980 0.246326 0.213018 Hf\n0.723203 0.981149 0.449001 N\n0.045970 0.275955 0.512711 N\n0.224748 0.456485 0.965610 N\n0.236169 0.963173 0.014188 N\n0.272439 0.734321 0.727373 N\n0.036392 0.487910 0.262592 N\n0.756907 0.032044 0.988858 N\n0.741791 0.228946 0.771631 N\n0.771969 0.727256 0.758664 N\n0.510876 0.241377 0.466036 N\n0.991641 0.957660 0.227317 N\n0.770747 0.549849 0.033262 N\n0.954399 0.727804 0.490587 N\n0.274297 0.011482 0.545628 N\n0.467043 0.227702 0.955660 N\n0.540496 0.531899 0.273528 N\n0.454052 0.468308 0.728631 O\n0.531119 0.771378 0.041580 O\n0.014325 0.050019 0.776004 O\n0.483278 0.760568 0.534651 O\n0.226112 0.273350 0.234740 O\n0.266380 0.771871 0.229898 O\n0.965402 0.513576 0.740765 O\n0.726796 0.263509 0.275876 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.396560465389703,
"density_atomic": 0.07806817299969529,
"volume": 512.372692520371,
"volume_molar": 7.713951189844682,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.54216487,
"energy_per_atom": -10.83855412175,
"energy_above_hull": null,
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"total_magnetization": 0.0003144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.966000Z",
"spacegroup": 1
}
]
}