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{
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"structure_string": "Cr6 P8 O28\n1.0\n4.800355 0.000000 0.000000\n0.301506 8.018020 0.000000\n0.057040 0.094902 12.896301\nCr P O\n6 8 28\ndirect\n0.765799 0.990979 0.732302 Cr\n0.714944 0.489557 0.762384 Cr\n0.000000 0.000000 0.500000 Cr\n0.234201 0.009021 0.267698 Cr\n0.285056 0.510443 0.237616 Cr\n0.500000 0.500000 0.000000 Cr\n0.241500 0.238090 0.844103 P\n0.233372 0.706076 0.650545 P\n0.766628 0.293924 0.349455 P\n0.505535 0.252594 0.561273 P\n0.758500 0.761910 0.155897 P\n0.028066 0.250544 0.062372 P\n0.494465 0.747406 0.438727 P\n0.971934 0.749456 0.937628 P\n0.655748 0.339111 0.464457 O\n0.211370 0.207034 0.533833 O\n0.059344 0.118101 0.143555 O\n0.940656 0.881899 0.856445 O\n0.017947 0.581414 0.678421 O\n0.812480 0.821937 0.038341 O\n0.316143 0.910922 0.415056 O\n0.591726 0.597397 0.140387 O\n0.474484 0.624549 0.351492 O\n0.683857 0.089078 0.584944 O\n0.959962 0.279462 0.792379 O\n0.590599 0.899572 0.206351 O\n0.344252 0.660889 0.535543 O\n0.269565 0.701919 0.966707 O\n0.191398 0.411662 0.092292 O\n0.040038 0.720538 0.207621 O\n0.409401 0.100428 0.793649 O\n0.730435 0.298081 0.033293 O\n0.187520 0.178063 0.961659 O\n0.982053 0.418586 0.321579 O\n0.525516 0.375451 0.648508 O\n0.788630 0.792966 0.466167 O\n0.408274 0.402603 0.859613 O\n0.808602 0.588338 0.907708 O\n0.895662 0.112236 0.361899 O\n0.514202 0.296935 0.276618 O\n0.104338 0.887764 0.638101 O\n0.485798 0.703065 0.723382 O\n",
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{
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"structure_string": "Ta2 Ru1 W1\n1.0\n0.000000 3.211836 3.211836\n3.211836 0.000000 3.211836\n3.211836 3.211836 0.000000\nTa Ru W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 W\n",
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{
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"created_at": "2022-09-04T14:42:57.854168Z",
"structure_string": "Sb4 S4 I4\n1.0\n4.110742 0.000000 0.000000\n0.000000 9.019783 0.000000\n0.000000 0.000000 10.786730\nSb S I\n4 4 4\ndirect\n0.750000 0.601919 0.375379 Sb\n0.750000 0.101919 0.124621 Sb\n0.250000 0.398081 0.624621 Sb\n0.250000 0.898081 0.875379 Sb\n0.750000 0.846596 0.035641 S\n0.250000 0.153404 0.964359 S\n0.250000 0.653404 0.535641 S\n0.750000 0.346596 0.464359 S\n0.750000 0.024479 0.683946 I\n0.250000 0.975521 0.316054 I\n0.750000 0.524479 0.816054 I\n0.250000 0.475521 0.183946 I\n",
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"formula_full": "Sb4 S4 I4",
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{
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"formula_full": "Zr1 Al1 Au2",
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{
"id": "mp-684816",
"created_at": "2022-09-04T14:42:57.957828Z",
"structure_string": "K4 Na2 Nb2 O4 F8\n1.0\n-6.078101 0.000000 0.000000\n-0.002586 6.083427 0.000000\n-0.008677 0.027963 -8.639446\nK Na Nb O F\n4 2 2 4 8\ndirect\n0.000679 0.497399 0.247411 K\n0.498069 0.995613 0.247799 K\n0.504732 0.001261 0.746335 K\n0.002563 0.500709 0.753836 K\n0.499843 0.504840 0.001545 Na\n0.000572 0.002530 0.498857 Na\n0.999821 0.003633 0.998909 Nb\n0.497770 0.502775 0.500071 Nb\n0.222380 0.223496 0.002130 O\n0.277794 0.725347 0.500019 O\n0.716463 0.278018 0.498110 O\n0.776956 0.782796 0.999840 O\n0.736666 0.737572 0.496736 F\n0.002216 0.006511 0.764055 F\n0.998463 0.001695 0.235176 F\n0.233699 0.764484 0.002174 F\n0.495199 0.504804 0.263403 F\n0.496469 0.501670 0.735135 F\n0.762917 0.240999 0.997179 F\n0.258819 0.268220 0.497809 F\n",
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"elements": [
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],
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"density": 3.1405548239459256,
"density_atomic": 0.06260771992444515,
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{
"id": "mp-1101475",
"created_at": "2022-09-04T14:42:57.553307Z",
"structure_string": "Na2 Si2 P2 C2 O14\n1.0\n6.036563 0.000000 0.000000\n0.000000 5.008150 0.000000\n0.000000 0.486092 9.536461\nNa Si P C O\n2 2 2 2 14\ndirect\n0.555273 0.775209 0.807055 Na\n0.055273 0.224791 0.192945 Na\n0.235956 0.222035 0.649236 Si\n0.735956 0.777965 0.350764 Si\n0.741551 0.265143 0.557035 P\n0.241551 0.734857 0.442965 P\n0.251022 0.295964 0.881939 C\n0.751022 0.704036 0.118061 C\n0.761581 0.662524 0.992915 O\n0.243072 0.057993 0.823498 O\n0.250140 0.481862 0.774844 O\n0.942263 0.215996 0.653524 O\n0.540554 0.208935 0.653544 O\n0.242845 0.917631 0.566962 O\n0.737891 0.562691 0.502196 O\n0.237891 0.437309 0.497804 O\n0.742845 0.082369 0.433038 O\n0.040554 0.791065 0.346456 O\n0.442263 0.784004 0.346476 O\n0.750140 0.518138 0.225156 O\n0.743072 0.942007 0.176502 O\n0.261581 0.337476 0.007085 O\n",
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"formula_full": "Na2 Si2 P2 C2 O14",
"formula_reduced": "NaSiPCO7",
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{
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"structure_string": "Eu4 Cd4 As6\n1.0\n2.235627 8.167008 0.000000\n-2.235627 8.167008 0.000000\n0.000000 7.322901 9.930321\nEu Cd As\n4 4 6\ndirect\n0.269260 0.269260 0.329009 Eu\n0.730740 0.730740 0.670991 Eu\n0.394183 0.394183 0.952371 Eu\n0.605817 0.605817 0.047629 Eu\n0.046504 0.046504 0.685121 Cd\n0.953496 0.953496 0.314879 Cd\n0.408079 0.408079 0.658360 Cd\n0.591921 0.591921 0.341640 Cd\n0.082455 0.082455 0.879902 As\n0.917545 0.917545 0.120098 As\n0.162404 0.162404 0.181002 As\n0.837596 0.837596 0.818998 As\n0.371186 0.371186 0.472315 As\n0.628814 0.628814 0.527685 As\n",
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{
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"structure_string": "Li2 Co3 O6\n1.0\n4.225958 2.443828 0.000000\n-4.225958 2.443828 0.000000\n0.000000 1.633946 4.780258\nLi Co O\n2 3 6\ndirect\n0.334031 0.665969 0.000000 Li\n0.665969 0.334031 0.000000 Li\n0.500000 0.500000 0.500000 Co\n0.164878 0.835122 0.500000 Co\n0.835122 0.164878 0.500000 Co\n0.757812 0.757812 0.709336 O\n0.562725 0.902937 0.294245 O\n0.242188 0.242188 0.290664 O\n0.097063 0.437275 0.705755 O\n0.902937 0.562725 0.294245 O\n0.437274 0.097063 0.705755 O\n",
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{
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"structure_string": "Sr4 Nb3 P1 O14\n1.0\n4.027708 -0.005568 -0.583947\n-0.037270 5.784972 -0.185644\n-0.049898 -0.438226 13.316259\nSr Nb P O\n4 3 1 14\ndirect\n0.294485 0.069187 0.613104 Sr\n0.722929 0.558147 0.431159 Sr\n0.443775 0.436685 0.879294 Sr\n0.554317 0.957635 0.107382 Sr\n0.168441 0.018347 0.330656 Nb\n0.054751 0.459537 0.111641 Nb\n0.947632 0.931612 0.881014 Nb\n0.738256 0.561700 0.668611 P\n0.454622 0.897795 0.895253 O\n0.548722 0.434820 0.092677 O\n0.914775 0.610191 0.785666 O\n0.093419 0.171238 0.185733 O\n0.780030 0.778572 0.609144 O\n0.209505 0.294082 0.409640 O\n0.217945 0.815033 0.436315 O\n0.818188 0.348614 0.598889 O\n0.997000 0.190045 0.980908 O\n0.004179 0.678646 0.999724 O\n0.890661 0.109321 0.772081 O\n0.107507 0.694389 0.214599 O\n0.383639 0.516476 0.688398 O\n0.655198 0.988210 0.308066 O\n",
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{
"id": "mp-1204637",
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"structure_string": "Ru2 N12 O24\n1.0\n13.924302 0.000000 0.000000\n0.000000 6.818910 0.000000\n0.000000 2.803249 6.504186\nRu N O\n2 12 24\ndirect\n0.664081 0.243117 0.253198 Ru\n0.164081 0.756883 0.746802 Ru\n0.764496 0.053697 0.448742 N\n0.264496 0.946303 0.551258 N\n0.578703 0.030946 0.539830 N\n0.078703 0.969054 0.460170 N\n0.762111 0.345387 0.104845 N\n0.262111 0.654613 0.895155 N\n0.451778 0.431028 0.661489 N\n0.951778 0.568972 0.338511 N\n0.694405 0.441932 0.568913 N\n0.194405 0.558068 0.431087 N\n0.697297 0.911754 0.080657 N\n0.197297 0.088246 0.919343 N\n0.501097 0.287835 0.794253 O\n0.001097 0.712165 0.205747 O\n0.421502 0.398360 0.509429 O\n0.921502 0.601640 0.490571 O\n0.433495 0.601769 0.680510 O\n0.933495 0.398231 0.319490 O\n0.685072 0.597713 0.613953 O\n0.185072 0.402287 0.386047 O\n0.656878 0.468896 0.383976 O\n0.156878 0.531104 0.616024 O\n0.732408 0.270087 0.676991 O\n0.232408 0.729913 0.323009 O\n0.627962 0.020798 0.134026 O\n0.127962 0.979202 0.865974 O\n0.668822 0.821897 0.971103 O\n0.168822 0.178103 0.028897 O\n0.780497 0.910934 0.142619 O\n0.280497 0.089066 0.857381 O\n0.823138 0.956396 0.558039 O\n0.323138 0.043604 0.441961 O\n0.556946 0.364314 0.137550 O\n0.056946 0.635686 0.862450 O\n0.456959 0.709233 0.105976 O\n0.956959 0.290767 0.894024 O\n",
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{
"id": "mp-1201288",
"created_at": "2022-09-04T14:42:57.569215Z",
"structure_string": "Cd4 P4 H20 C2 Cl4 O22\n1.0\n5.722425 0.000000 0.000000\n2.487256 9.356722 0.000000\n1.706778 2.201959 12.221766\nCd P H C Cl O\n4 4 20 2 4 22\ndirect\n0.639093 0.068653 0.750603 Cd\n0.360907 0.931347 0.249397 Cd\n0.247528 0.596733 0.581143 Cd\n0.752472 0.403267 0.418857 Cd\n0.645964 0.740108 0.682164 P\n0.354036 0.259892 0.317836 P\n0.808759 0.396483 0.686677 P\n0.191241 0.603517 0.313323 P\n0.117241 0.198550 0.826949 H\n0.882759 0.801450 0.173051 H\n0.273986 0.150862 0.930769 H\n0.726014 0.849138 0.069231 H\n0.952470 0.909258 0.923739 H\n0.047530 0.090742 0.076261 H\n0.763029 0.044378 0.964076 H\n0.236971 0.955622 0.035924 H\n0.118763 0.052331 0.625502 H\n0.881237 0.947669 0.374498 H\n0.006610 0.917543 0.618872 H\n0.993390 0.082457 0.381128 H\n0.262990 0.248624 0.623971 H\n0.737010 0.751376 0.376029 H\n0.441584 0.169465 0.536460 H\n0.558416 0.830535 0.463540 H\n0.286808 0.730234 0.987645 H\n0.713192 0.269766 0.012355 H\n0.369352 0.832882 0.880934 H\n0.630648 0.167118 0.119066 H\n0.668534 0.550087 0.763484 C\n0.331466 0.449913 0.236516 C\n0.829424 0.526281 0.881439 Cl\n0.170576 0.473719 0.118561 Cl\n0.364858 0.532875 0.812710 Cl\n0.635142 0.467125 0.187290 Cl\n0.284106 0.169291 0.850363 O\n0.715894 0.830709 0.149637 O\n0.776827 0.960780 0.926675 O\n0.223173 0.039220 0.073325 O\n0.967279 0.020701 0.626202 O\n0.032721 0.979299 0.373798 O\n0.365158 0.150964 0.613149 O\n0.634842 0.849036 0.386851 O\n0.253859 0.830443 0.949435 O\n0.746141 0.169557 0.050565 O\n0.552234 0.842564 0.764876 O\n0.447766 0.157436 0.235124 O\n0.901180 0.748053 0.629812 O\n0.098820 0.251947 0.370188 O\n0.466677 0.756202 0.596274 O\n0.533323 0.243798 0.403726 O\n0.634342 0.419524 0.596818 O\n0.365658 0.580476 0.403182 O\n0.064355 0.411365 0.639301 O\n0.935645 0.588635 0.360699 O\n0.817693 0.255137 0.769258 O\n0.182307 0.744863 0.230742 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Cd",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-O-P",
"density": 2.8205111201209783,
"density_atomic": 0.08557565402999945,
"volume": 654.3917266512343,
"volume_molar": 7.037212660844958,
"formula_full": "Cd4 P4 H20 C2 Cl4 O22",
"formula_reduced": "Cd2P2H10CCl2O11",
"formula_anonymous": "AB2C2D2E10F11",
"energy": -312.13502848,
"energy_per_atom": -5.573839794285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.56502848,
"band_gap": 3.7165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.414000Z",
"spacegroup": 2
},
{
"id": "mp-1219357",
"created_at": "2022-09-04T14:42:57.574133Z",
"structure_string": "Sm2 Co17 N2\n1.0\n4.233271 4.718351 0.000000\n-4.233271 4.718351 0.000000\n0.000000 0.884180 6.315524\nSm Co N\n2 17 2\ndirect\n0.349920 0.349920 0.333059 Sm\n0.650080 0.650080 0.666941 Sm\n0.099360 0.099360 0.090181 Co\n0.900640 0.900640 0.909819 Co\n0.654436 0.654436 0.133675 Co\n0.652818 0.142650 0.660284 Co\n0.142650 0.652818 0.660284 Co\n0.345564 0.345564 0.866325 Co\n0.347182 0.857350 0.339716 Co\n0.857350 0.347182 0.339716 Co\n0.718420 0.281580 0.000000 Co\n0.283001 0.997243 0.716350 Co\n0.002757 0.716999 0.283650 Co\n0.716999 0.002757 0.283650 Co\n0.997243 0.283001 0.716350 Co\n0.281580 0.718420 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sm",
"Co",
"N"
],
"chemical_system": "Co-N-Sm",
"density": 8.757702109039432,
"density_atomic": 0.08323645827944427,
"volume": 252.29329111407029,
"volume_molar": 7.234979580440897,
"formula_full": "Sm2 Co17 N2",
"formula_reduced": "Sm2Co17N2",
"formula_anonymous": "A2B2C17",
"energy": -150.06677016,
"energy_per_atom": -7.146036674285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.34477016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.7163599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.792000Z",
"spacegroup": 12
}
]
}