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{
"id": "mp-1279065",
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"structure_string": "V2 Re2 O8\n1.0\n-0.080801 4.811412 2.852552\n4.811397 -0.080808 -2.852511\n-0.081208 4.811663 -2.853110\nV Re O\n2 2 8\ndirect\n0.249942 0.500068 0.249982 V\n0.749947 0.500183 0.749872 V\n0.026633 0.000056 0.973368 Re\n0.473843 0.000068 0.526072 Re\n0.750180 0.189188 0.060591 O\n0.249627 0.220461 0.529850 O\n0.750231 0.810655 0.439144 O\n0.249726 0.779486 0.970833 O\n0.294001 0.287015 0.993031 O\n0.780461 0.287502 0.507074 O\n0.720008 0.712938 0.993064 O\n0.205400 0.712379 0.507120 O\n",
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{
"id": "mp-1174818",
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"structure_string": "Li6 Mn3 Co1 O10\n1.0\n1.440169 6.529281 0.000000\n-1.440169 6.529281 0.000000\n0.000000 2.232141 9.543639\nLi Mn Co O\n6 3 1 10\ndirect\n0.695145 0.695145 0.908200 Li\n0.101612 0.101612 0.699019 Li\n0.294918 0.294918 0.101975 Li\n0.905230 0.905230 0.298713 Li\n0.503116 0.503116 0.492868 Li\n0.600422 0.600422 0.200804 Li\n0.008712 0.008712 0.006307 Mn\n0.192520 0.192520 0.395310 Mn\n0.399429 0.399429 0.800232 Mn\n0.797975 0.797975 0.596807 Co\n0.548049 0.548049 0.867449 O\n0.945594 0.945594 0.664028 O\n0.139295 0.139295 0.044424 O\n0.747261 0.747261 0.266836 O\n0.336971 0.336971 0.460763 O\n0.861250 0.861250 0.941904 O\n0.252671 0.252671 0.729565 O\n0.453891 0.453891 0.134698 O\n0.062163 0.062163 0.356057 O\n0.653776 0.653776 0.534041 O\n",
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"formula_full": "Li6 Mn3 Co1 O10",
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},
{
"id": "mp-974744",
"created_at": "2022-09-04T14:39:22.760718Z",
"structure_string": "Nd1 Zn2 Ag1\n1.0\n0.000000 3.425775 3.425775\n3.425775 0.000000 3.425775\n3.425775 3.425775 0.000000\nNd Zn Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Ag\n",
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"formula_full": "Nd1 Zn2 Ag1",
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"spacegroup": 225
},
{
"id": "mp-1048633",
"created_at": "2022-09-04T14:39:22.765516Z",
"structure_string": "Ba2 Ca3 Tl2 V4 O12\n1.0\n-1.969287 1.969287 22.682899\n1.969287 -1.969287 22.682899\n1.969287 1.969287 -22.682899\nBa Ca Tl V O\n2 3 2 4 12\ndirect\n0.164310 0.164310 0.000000 Ba\n0.835690 0.835690 0.000000 Ba\n0.077048 0.077048 0.000000 Ca\n0.922952 0.922952 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.725493 0.725493 0.000000 Tl\n0.274507 0.274507 0.000000 Tl\n0.537229 0.537229 0.000000 V\n0.386291 0.386291 0.000000 V\n0.613709 0.613709 0.000000 V\n0.462771 0.462771 0.000000 V\n0.894120 0.394120 0.500000 O\n0.035068 0.535068 0.500000 O\n0.221415 0.221415 0.000000 O\n0.464932 0.964932 0.500000 O\n0.778585 0.778585 0.000000 O\n0.605880 0.105880 0.500000 O\n0.105880 0.605880 0.500000 O\n0.344008 0.344008 0.000000 O\n0.394120 0.894120 0.500000 O\n0.535068 0.035068 0.500000 O\n0.964932 0.464932 0.500000 O\n0.655992 0.655992 0.000000 O\n",
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"elements": [
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],
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"volume_molar": 9.212969738280409,
"formula_full": "Ba2 Ca3 Tl2 V4 O12",
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{
"id": "mp-1176070",
"created_at": "2022-09-04T14:39:22.766428Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.972314 0.000000 0.000000\n-1.603565 5.617556 0.000000\n-1.193825 -0.477395 10.349810\nLi Mn Co O\n9 2 5 16\ndirect\n0.009345 0.253754 0.258153 Li\n0.495142 0.873657 0.622714 Li\n0.993315 0.994442 0.504072 Li\n0.493426 0.624260 0.870858 Li\n0.996907 0.747427 0.738566 Li\n0.508279 0.379174 0.133559 Li\n0.996137 0.500380 0.000477 Li\n0.503341 0.126172 0.370597 Li\n0.000787 0.501597 0.501836 Li\n0.998960 0.998697 0.001417 Mn\n0.992964 0.246197 0.746229 Mn\n0.511086 0.625615 0.384351 Co\n0.502418 0.876092 0.126637 Co\n0.492504 0.123420 0.870089 Co\n0.009309 0.751037 0.252751 Co\n0.499499 0.381581 0.617252 Co\n0.746803 0.164748 0.064779 O\n0.270946 0.794570 0.425413 O\n0.760679 0.917210 0.315326 O\n0.245149 0.530990 0.693603 O\n0.733870 0.680281 0.560530 O\n0.228202 0.290235 0.920784 O\n0.743010 0.411147 0.813775 O\n0.265331 0.051716 0.185003 O\n0.281621 0.333790 0.440513 O\n0.744500 0.960681 0.811041 O\n0.233968 0.071118 0.687260 O\n0.749976 0.704832 0.067519 O\n0.254086 0.838477 0.935669 O\n0.732616 0.459428 0.315617 O\n0.245746 0.585071 0.180481 O\n0.760079 0.202200 0.583136 O\n",
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"density": 4.152885341864754,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.74367142,
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"spacegroup": 1
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{
"id": "mp-756234",
"created_at": "2022-09-04T14:39:22.768814Z",
"structure_string": "Sc4 V4 O14\n1.0\n-0.000268 4.904781 4.904803\n4.904904 -0.000417 4.904950\n4.904841 4.904867 -0.000354\nSc V O\n4 4 14\ndirect\n0.500012 0.499990 0.000000 Sc\n0.500003 0.999995 0.499996 Sc\n0.000004 0.499995 0.499998 Sc\n0.500004 0.500002 0.499999 Sc\n0.499998 0.000004 0.000001 V\n0.999997 0.000005 0.000002 V\n0.000001 0.499999 0.999996 V\n0.999997 0.000003 0.499999 V\n0.661478 0.088531 0.088541 O\n0.911468 0.338580 0.338577 O\n0.374954 0.374952 0.374967 O\n0.661415 0.088539 0.661424 O\n0.088530 0.661475 0.088546 O\n0.088540 0.088527 0.661475 O\n0.661416 0.661426 0.088540 O\n0.338581 0.911467 0.338575 O\n0.911455 0.338527 0.911462 O\n0.338583 0.338578 0.911459 O\n0.625040 0.625046 0.625032 O\n0.911466 0.911472 0.338525 O\n0.088540 0.661415 0.661418 O\n0.338515 0.911471 0.911468 O\n",
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"elements": [
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"density": 4.274627152365549,
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"formula_reduced": "Sc2V2O7",
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{
"id": "mp-1274913",
"created_at": "2022-09-04T14:39:22.771668Z",
"structure_string": "Sr4 Y4 Co4 O16\n1.0\n-3.777275 3.777911 0.000200\n-5.782749 -2.005826 6.036743\n2.026316 5.804319 6.065427\nSr Y Co O\n4 4 4 16\ndirect\n0.355522 0.639178 0.649855 Sr\n0.855330 0.398031 0.891096 Sr\n0.355361 0.139376 0.149651 Sr\n0.855517 0.898130 0.390829 Sr\n0.135113 0.602230 0.123276 Y\n0.639125 0.375364 0.346456 Y\n0.136993 0.102441 0.622835 Y\n0.639777 0.875651 0.846143 Y\n0.495437 0.256272 0.752797 Co\n0.002162 0.998319 0.997193 Co\n0.495349 0.756248 0.252715 Co\n0.002106 0.498500 0.497495 Co\n0.158729 0.870320 0.808934 O\n0.667726 0.551465 0.119704 O\n0.160408 0.370007 0.309555 O\n0.664863 0.051887 0.619185 O\n0.317991 0.447357 0.917282 O\n0.826275 0.158818 0.189170 O\n0.317687 0.947580 0.416768 O\n0.825931 0.658911 0.689276 O\n0.783302 0.851690 0.093106 O\n0.240885 0.624536 0.384259 O\n0.783679 0.351491 0.593114 O\n0.240987 0.124317 0.884231 O\n0.272132 0.850676 0.092468 O\n0.750099 0.624834 0.384790 O\n0.271555 0.351489 0.593257 O\n0.749955 0.124887 0.884563 O\n",
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"formula_full": "Sr4 Y4 Co4 O16",
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{
"id": "mp-1220776",
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"structure_string": "Na1 La1 Mg1 Te1 O6\n1.0\n2.797904 4.852735 0.000000\n-2.797904 4.852735 0.000000\n0.000000 3.260798 4.576075\nNa La Mg Te O\n1 1 1 1 6\ndirect\n0.751745 0.751745 0.756252 Na\n0.250963 0.250963 0.237957 La\n0.999233 0.999233 0.998980 Mg\n0.500906 0.500906 0.498983 Te\n0.216302 0.696284 0.786066 O\n0.295353 0.788616 0.221443 O\n0.788616 0.295353 0.221443 O\n0.696284 0.216302 0.786066 O\n0.739804 0.739804 0.336709 O\n0.260795 0.260795 0.656099 O\n",
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"formula_full": "Na1 La1 Mg1 Te1 O6",
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{
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"created_at": "2022-09-04T14:39:22.821745Z",
"structure_string": "Sr2 Pr2 Ga2 Cu2 O10\n1.0\n5.241898 -0.188612 -2.001982\n-0.608526 4.938668 -2.028334\n0.520206 0.821736 9.112098\nSr Pr Ga Cu O\n2 2 2 2 10\ndirect\n0.414597 0.846862 0.777290 Sr\n0.947309 0.344919 0.775747 Sr\n0.125713 0.569008 0.206767 Pr\n0.667095 0.069749 0.206815 Pr\n0.356068 0.242668 0.497073 Ga\n0.726200 0.743078 0.499355 Ga\n0.539543 0.459957 0.996924 Cu\n0.044595 0.960295 0.997440 Cu\n0.308946 0.726100 0.028447 O\n0.120168 0.064400 0.302772 O\n0.660112 0.087459 0.479817 O\n0.345810 0.282382 0.699900 O\n0.309617 0.228726 0.032453 O\n0.789249 0.717894 0.003751 O\n0.800347 0.218077 0.001439 O\n0.404596 0.590748 0.482906 O\n0.939155 0.789380 0.702468 O\n0.776879 0.558299 0.308635 O\n",
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{
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"structure_string": "Pd1 Rh1\n1.0\n4.565229 -1.379215 0.000000\n4.565229 1.379215 0.000000\n4.148550 0.000000 2.352250\nPd Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Rh\n",
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{
"id": "mp-1214657",
"created_at": "2022-09-04T14:39:22.778900Z",
"structure_string": "Cd2 Re4 C12 N24 O28\n1.0\n8.167441 0.000000 0.000000\n0.000000 10.689600 0.000000\n0.000000 10.032335 15.607555\nCd Re C N O\n2 4 12 24 28\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.858325 0.582286 0.340633 Re\n0.141675 0.417714 0.659367 Re\n0.358325 0.417714 0.159367 Re\n0.641675 0.582286 0.840633 Re\n0.863648 0.689526 0.048830 C\n0.136352 0.310474 0.951170 C\n0.363648 0.310474 0.451170 C\n0.636352 0.689526 0.548830 C\n0.354574 0.966514 0.345508 C\n0.645426 0.033486 0.654492 C\n0.854574 0.033486 0.154492 C\n0.145426 0.966514 0.845508 C\n0.343979 0.864011 0.102285 C\n0.656021 0.135989 0.897715 C\n0.843979 0.135989 0.397715 C\n0.156021 0.864011 0.602285 C\n0.344799 0.745106 0.186542 N\n0.655201 0.254894 0.813458 N\n0.844799 0.254894 0.313458 N\n0.155201 0.745106 0.686542 N\n0.794466 0.563132 0.060865 N\n0.205534 0.436868 0.939135 N\n0.294466 0.436868 0.439135 N\n0.705534 0.563132 0.560865 N\n0.774363 0.044732 0.215824 N\n0.225637 0.955268 0.784176 N\n0.274363 0.955268 0.284176 N\n0.725637 0.044732 0.715824 N\n0.484864 0.816485 0.148356 N\n0.515136 0.183515 0.851644 N\n0.984864 0.183515 0.351644 N\n0.015136 0.816485 0.648356 N\n0.265053 0.842215 0.365542 N\n0.734947 0.157785 0.634458 N\n0.765053 0.157785 0.134458 N\n0.234947 0.842215 0.865542 N\n0.780534 0.692771 0.509412 N\n0.219466 0.307229 0.490588 N\n0.280534 0.307229 0.990588 N\n0.719466 0.692771 0.009412 N\n0.974252 0.751576 0.061627 O\n0.025748 0.248424 0.938373 O\n0.474252 0.248424 0.438373 O\n0.525748 0.751576 0.561627 O\n0.276323 0.955610 0.034917 O\n0.723677 0.044390 0.965083 O\n0.776323 0.044390 0.465083 O\n0.223677 0.955610 0.534917 O\n0.659387 0.656107 0.314897 O\n0.340613 0.343893 0.685103 O\n0.159387 0.343893 0.185103 O\n0.840613 0.656107 0.814897 O\n0.862205 0.429213 0.446963 O\n0.137795 0.570787 0.553037 O\n0.362205 0.570787 0.053037 O\n0.637795 0.429213 0.946963 O\n0.992555 0.720694 0.328002 O\n0.007445 0.279306 0.671998 O\n0.492555 0.279306 0.171998 O\n0.507445 0.720694 0.828002 O\n0.941477 0.965615 0.133952 O\n0.058523 0.034385 0.866048 O\n0.441477 0.034385 0.366048 O\n0.558523 0.965615 0.633952 O\n0.920750 0.521538 0.273228 O\n0.079250 0.478462 0.726772 O\n0.420750 0.478462 0.226772 O\n0.579250 0.521538 0.773228 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Cd",
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-N-O-Re",
"density": 2.312838002488424,
"density_atomic": 0.05137072626158516,
"volume": 1362.6437680392644,
"volume_molar": 11.722903681241771,
"formula_full": "Cd2 Re4 C12 N24 O28",
"formula_reduced": "CdRe2C6(N6O7)2",
"formula_anonymous": "AB2C6D12E14",
"energy": -532.68867073,
"energy_per_atom": -7.609838153285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.78867073,
"band_gap": 0.8274000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.042000Z",
"spacegroup": 14
},
{
"id": "mp-1044425",
"created_at": "2022-09-04T14:39:23.123098Z",
"structure_string": "Ba1 Mg1 Fe4 O8\n1.0\n2.706921 -4.688525 0.000000\n2.706921 4.688525 0.000000\n0.000000 0.000000 7.350816\nBa Mg Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.742772 Fe\n0.666667 0.333333 0.742772 Fe\n0.333333 0.666667 0.257228 Fe\n0.666667 0.333333 0.257228 Fe\n0.315874 0.315874 0.677001 O\n0.684126 0.000000 0.677001 O\n0.000000 0.684126 0.677001 O\n0.684126 0.684126 0.322999 O\n0.000000 0.315874 0.322999 O\n0.315874 0.000000 0.322999 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O",
"density": 4.565571966341358,
"density_atomic": 0.07503271661100823,
"volume": 186.58527416220494,
"volume_molar": 8.026019891057066,
"formula_full": "Ba1 Mg1 Fe4 O8",
"formula_reduced": "BaMg(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy": -105.30128459,
"energy_per_atom": -7.521520327857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.78128459,
"band_gap": 1.6564,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.844000Z",
"spacegroup": 162
}
]
}