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{
"id": "mp-756840",
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"structure_string": "Li4 Co4 B4 O12\n1.0\n2.075589 3.855833 2.504227\n-6.444395 0.060894 -0.048178\n-1.946209 -4.181027 7.569473\nLi Co B O\n4 4 4 12\ndirect\n0.734517 0.656145 0.321301 Li\n0.234539 0.656077 0.821325 Li\n0.765483 0.343857 0.178700 Li\n0.265444 0.343944 0.678679 Li\n0.806977 0.824833 0.627266 Co\n0.693022 0.175167 0.872744 Co\n0.307046 0.824838 0.127245 Co\n0.192908 0.175116 0.372767 Co\n0.283503 0.747035 0.466018 B\n0.783531 0.747015 0.965955 B\n0.216493 0.252972 0.033976 B\n0.716491 0.253004 0.534022 B\n0.407303 0.732019 0.335374 O\n0.907292 0.731937 0.835314 O\n0.092679 0.267975 0.164640 O\n0.592704 0.268051 0.664693 O\n0.053392 0.819760 0.453438 O\n0.553451 0.819803 0.953391 O\n0.446614 0.180218 0.046569 O\n0.946588 0.180207 0.546604 O\n0.880543 0.690664 0.109936 O\n0.380481 0.690694 0.609974 O\n0.619461 0.309352 0.390045 O\n0.119539 0.309318 0.890023 O\n",
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{
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"structure_string": "Sm1 Mo6 S8\n1.0\n4.647625 -4.565920 0.000000\n4.647625 4.565920 0.000000\n0.161972 0.000000 6.513203\nSm Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.561846 0.224093 0.419945 Mo\n0.224093 0.419945 0.561846 Mo\n0.580055 0.438154 0.775907 Mo\n0.419945 0.561846 0.224093 Mo\n0.775907 0.580055 0.438154 Mo\n0.438154 0.775907 0.580055 Mo\n0.372337 0.127222 0.752258 S\n0.241188 0.241188 0.241188 S\n0.872778 0.247742 0.627663 S\n0.752258 0.372337 0.127222 S\n0.247742 0.627663 0.872778 S\n0.127222 0.752258 0.372337 S\n0.758812 0.758812 0.758812 S\n0.627663 0.872778 0.247742 S\n",
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"elements": [
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"density": 5.902099273454099,
"density_atomic": 0.05426343374666773,
"volume": 276.42924460011966,
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"formula_full": "Sm1 Mo6 S8",
"formula_reduced": "Sm(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -120.51856536,
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"spacegroup": 148
},
{
"id": "mp-1224937",
"created_at": "2022-09-04T14:39:23.971466Z",
"structure_string": "Gd1 Y1 Co4\n1.0\n0.000000 3.660333 3.660333\n3.660333 0.000000 3.660333\n3.660333 3.660333 0.000000\nGd Y Co\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Y\n0.874993 0.874993 0.375021 Co\n0.874993 0.375021 0.874993 Co\n0.375021 0.874993 0.874993 Co\n0.874993 0.874993 0.874993 Co\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.158381115832126,
"density_atomic": 0.061172955423636606,
"volume": 98.0825588439963,
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"formula_full": "Gd1 Y1 Co4",
"formula_reduced": "GdYCo4",
"formula_anonymous": "ABC4",
"energy": -49.84059497,
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"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 216
},
{
"id": "mp-558909",
"created_at": "2022-09-04T14:39:07.892545Z",
"structure_string": "Rb4 V12 Cd12 O44\n1.0\n9.968229 0.000000 0.000000\n0.000000 8.568776 0.000000\n0.000000 1.864606 12.738654\nRb V Cd O\n4 12 12 44\ndirect\n0.747572 0.888623 0.509737 Rb\n0.247572 0.111377 0.990263 Rb\n0.252428 0.111377 0.490263 Rb\n0.752428 0.888623 0.009737 Rb\n0.675213 0.679163 0.784161 V\n0.431847 0.764436 0.149269 V\n0.068153 0.764436 0.649269 V\n0.567791 0.222452 0.605392 V\n0.568153 0.235564 0.850731 V\n0.324787 0.320837 0.215839 V\n0.824787 0.679163 0.284161 V\n0.432209 0.777548 0.394608 V\n0.175213 0.320837 0.715839 V\n0.067791 0.777548 0.894608 V\n0.932209 0.222452 0.105392 V\n0.931847 0.235564 0.350731 V\n0.895091 0.432576 0.846955 Cd\n0.645168 0.452376 0.067819 Cd\n0.375104 0.919686 0.761253 Cd\n0.124896 0.919686 0.261253 Cd\n0.875104 0.080314 0.738747 Cd\n0.854832 0.452376 0.567819 Cd\n0.354832 0.547624 0.932181 Cd\n0.604909 0.432576 0.346955 Cd\n0.145168 0.547624 0.432181 Cd\n0.624896 0.080314 0.238747 Cd\n0.395091 0.567424 0.653045 Cd\n0.104909 0.567424 0.153045 Cd\n0.007735 0.678934 0.282968 O\n0.769519 0.868799 0.266357 O\n0.269519 0.131201 0.233643 O\n0.256225 0.784195 0.396673 O\n0.495208 0.676023 0.507503 O\n0.730481 0.868799 0.766357 O\n0.258288 0.782513 0.149100 O\n0.498371 0.962070 0.376534 O\n0.510490 0.346350 0.944840 O\n0.732649 0.583387 0.907263 O\n0.983597 0.323401 0.216867 O\n0.992265 0.321066 0.717032 O\n0.504792 0.323977 0.492497 O\n0.232649 0.416613 0.592737 O\n0.741712 0.217487 0.850900 O\n0.489510 0.653650 0.055160 O\n0.483597 0.676599 0.283133 O\n0.267351 0.416613 0.092737 O\n0.260678 0.420159 0.312832 O\n0.743775 0.215805 0.603327 O\n0.010490 0.653650 0.555160 O\n0.516403 0.323401 0.716867 O\n0.998371 0.037930 0.123466 O\n0.004792 0.676023 0.007503 O\n0.758288 0.217487 0.350900 O\n0.997856 0.946227 0.627583 O\n0.239322 0.420159 0.812832 O\n0.002144 0.053773 0.372417 O\n0.001629 0.962070 0.876534 O\n0.016403 0.676599 0.783133 O\n0.739322 0.579841 0.687168 O\n0.497856 0.053773 0.872417 O\n0.756225 0.215805 0.103327 O\n0.507735 0.321066 0.217032 O\n0.995208 0.323977 0.992497 O\n0.243775 0.784195 0.896673 O\n0.767351 0.583387 0.407263 O\n0.501629 0.037930 0.623466 O\n0.989510 0.346350 0.444840 O\n0.760678 0.579841 0.187168 O\n0.502144 0.946227 0.127583 O\n0.230481 0.131201 0.733643 O\n0.492265 0.678934 0.782968 O\n0.241712 0.782513 0.649100 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 4.5876316713221215,
"density_atomic": 0.06617167961450585,
"volume": 1088.0787735697206,
"volume_molar": 9.100782683895869,
"formula_full": "Rb4 V12 Cd12 O44",
"formula_reduced": "RbV3Cd3O11",
"formula_anonymous": "AB3C3D11",
"energy": -492.9786697799999,
"energy_per_atom": -6.846925969166666,
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"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 14
},
{
"id": "mp-1229030",
"created_at": "2022-09-04T14:39:41.988025Z",
"structure_string": "Ag1 Ge1 Bi1 Te3\n1.0\n-2.179302 3.074033 6.547881\n2.179302 -3.074033 6.547881\n2.179302 3.074033 -6.547881\nAg Ge Bi Te\n1 1 1 3\ndirect\n0.999047 0.999047 0.000000 Ag\n0.671212 0.671212 0.000000 Ge\n0.332081 0.332081 0.000000 Bi\n0.829048 0.329048 0.500000 Te\n0.507444 0.007444 0.500000 Te\n0.161169 0.661169 0.500000 Te\n",
"nsites": 6,
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"elements": [
"Ag",
"Ge",
"Bi",
"Te"
],
"chemical_system": "Ag-Bi-Ge-Te",
"density": 7.308731531874199,
"density_atomic": 0.03419515197598972,
"volume": 175.46346933076734,
"volume_molar": 17.611095175797065,
"formula_full": "Ag1 Ge1 Bi1 Te3",
"formula_reduced": "AgGeBiTe3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 44
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{
"id": "mp-755736",
"created_at": "2022-09-04T14:39:35.282627Z",
"structure_string": "Li5 Nb2 Ni3 O10\n1.0\n5.210764 0.000000 0.000000\n0.900295 5.141006 0.000000\n2.516236 2.117488 7.160002\nLi Nb Ni O\n5 2 3 10\ndirect\n0.506218 0.776498 0.397420 Li\n0.506795 0.581144 0.800764 Li\n0.000000 0.500000 0.500000 Li\n0.493205 0.418856 0.199236 Li\n0.493782 0.223502 0.602580 Li\n0.012816 0.898928 0.691905 Nb\n0.987184 0.101072 0.308095 Nb\n0.500000 0.000000 0.000000 Ni\n0.996453 0.301104 0.900319 Ni\n0.003547 0.698896 0.099681 Ni\n0.240041 0.952462 0.850768 O\n0.763430 0.661656 0.943554 O\n0.755098 0.848623 0.549256 O\n0.240181 0.773527 0.246454 O\n0.235636 0.567293 0.654347 O\n0.764364 0.432707 0.345653 O\n0.759819 0.226473 0.753546 O\n0.244902 0.151377 0.450744 O\n0.236570 0.338344 0.056446 O\n0.759959 0.047538 0.149232 O\n",
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"formula_full": "Li5 Nb2 Ni3 O10",
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{
"id": "mp-510055",
"created_at": "2022-09-04T14:39:47.916892Z",
"structure_string": "Co4 B4 O10\n1.0\n3.191600 0.000000 0.000000\n-0.214732 6.214557 0.000000\n-0.103715 -2.316023 9.049313\nCo B O\n4 4 10\ndirect\n0.271209 0.787410 0.641218 Co\n0.728791 0.212590 0.358782 Co\n0.763434 0.627380 0.898105 Co\n0.236566 0.372620 0.101895 Co\n0.301851 0.318364 0.644927 B\n0.698149 0.681636 0.355073 B\n0.666134 0.119883 0.830847 B\n0.333866 0.880117 0.169153 B\n0.737921 0.303395 0.945833 O\n0.262079 0.696605 0.054167 O\n0.782665 0.908238 0.818863 O\n0.217335 0.091762 0.181137 O\n0.261251 0.523594 0.741568 O\n0.738749 0.476406 0.258432 O\n0.440377 0.140624 0.701689 O\n0.559623 0.859376 0.298311 O\n0.228292 0.276192 0.497586 O\n0.771708 0.723808 0.502414 O\n",
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"formula_full": "Co4 B4 O10",
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"spacegroup": 2
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{
"id": "mp-752611",
"created_at": "2022-09-04T14:39:28.800237Z",
"structure_string": "Li1 Nb1 Te2 W1 O12\n1.0\n5.178316 0.000000 0.000000\n-0.001654 5.405235 0.000000\n-0.005664 -0.401463 7.481133\nLi Nb Te W O\n1 1 2 1 12\ndirect\n0.500698 0.930936 0.282951 Li\n0.505753 0.503219 0.506411 Nb\n0.004034 0.007341 0.495333 Te\n0.496310 0.505240 0.998649 Te\n0.995075 0.006649 0.991337 W\n0.303514 0.812799 0.056433 O\n0.698042 0.821236 0.539823 O\n0.202127 0.715519 0.440231 O\n0.796329 0.708878 0.943404 O\n0.601566 0.518442 0.241214 O\n0.388862 0.507222 0.754758 O\n0.200943 0.299711 0.050375 O\n0.816736 0.310096 0.548991 O\n0.307776 0.191269 0.433874 O\n0.698366 0.207700 0.946072 O\n0.880904 0.011400 0.245014 O\n0.101606 0.003481 0.747699 O\n",
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"density": 5.795951960478575,
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"formula_full": "Li1 Nb1 Te2 W1 O12",
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{
"id": "mp-765999",
"created_at": "2022-09-04T14:39:18.904046Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n3.185226 0.000038 0.020572\n0.185616 0.004049 9.427815\n-0.000120 -9.363829 -0.004106\nLi V C O\n4 4 4 16\ndirect\n0.252630 0.408624 0.808063 Li\n0.252796 0.908391 0.691924 Li\n0.747194 0.091595 0.308061 Li\n0.747366 0.591350 0.191961 Li\n0.239848 0.881311 0.061576 V\n0.760136 0.118670 0.938425 V\n0.240259 0.381026 0.438734 V\n0.759803 0.618969 0.561293 V\n0.255768 0.334011 0.130133 C\n0.256004 0.834011 0.369786 C\n0.743981 0.165999 0.630225 C\n0.744233 0.666015 0.869847 C\n0.251399 0.998454 0.887350 O\n0.251512 0.498831 0.612681 O\n0.748541 0.501161 0.387319 O\n0.748616 0.001527 0.112656 O\n0.240066 0.260651 0.248804 O\n0.240934 0.760457 0.251176 O\n0.759092 0.239547 0.748830 O\n0.759942 0.739389 0.751188 O\n0.265327 0.260062 0.007087 O\n0.265339 0.760286 0.492855 O\n0.734671 0.239712 0.507146 O\n0.734695 0.739938 0.992913 O\n0.256900 0.466824 0.127684 O\n0.256854 0.966831 0.372129 O\n0.743063 0.033171 0.627884 O\n0.743047 0.533195 0.872272 O\n",
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"volume_molar": 6.047033020992582,
"formula_full": "Li4 V4 C4 O16",
"formula_reduced": "LiVCO4",
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{
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{
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},
{
"id": "mp-1112370",
"created_at": "2022-09-04T14:39:48.249278Z",
"structure_string": "Cs3 Ce1 Cl6\n1.0\n0.000000 6.040120 6.040120\n6.040120 0.000000 6.040120\n6.040120 6.040120 0.000000\nCs Ce Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ce\n0.772335 0.227665 0.227665 Cl\n0.227665 0.227665 0.772335 Cl\n0.227665 0.772335 0.772335 Cl\n0.227665 0.772335 0.227665 Cl\n0.772335 0.227665 0.772335 Cl\n0.772335 0.772335 0.227665 Cl\n",
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]
}