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{
"id": "mp-1782",
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{
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"structure_string": "La3 Tl3 Pd3\n1.0\n4.020988 -6.964556 0.000000\n4.020988 6.964556 0.000000\n0.000000 0.000000 4.036661\nLa Tl Pd\n3 3 3\ndirect\n0.590970 0.000000 0.500000 La\n0.409030 0.409030 0.500000 La\n0.000000 0.590970 0.500000 La\n0.257685 0.000000 0.000000 Tl\n0.742315 0.742315 0.000000 Tl\n0.000000 0.257685 0.000000 Tl\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"updated_at": "2021-11-28T01:37:13.731000Z",
"spacegroup": 189
},
{
"id": "mp-1019562",
"created_at": "2022-09-04T14:46:00.764854Z",
"structure_string": "Ca4 Si2 O8\n1.0\n2.812690 -4.871722 0.000000\n2.812690 4.871722 0.000000\n0.000000 0.000000 6.808064\nCa Si O\n4 2 8\ndirect\n0.666667 0.333333 0.343891 Ca\n0.333333 0.666667 0.656109 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.802312 Si\n0.333333 0.666667 0.197688 Si\n0.666667 0.333333 0.037731 O\n0.333333 0.666667 0.962269 O\n0.354409 0.177204 0.707773 O\n0.822796 0.645591 0.707773 O\n0.822796 0.177204 0.707773 O\n0.645591 0.822796 0.292227 O\n0.177204 0.354409 0.292227 O\n0.177204 0.822796 0.292227 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 3.065863735066298,
"density_atomic": 0.07503606369837235,
"volume": 186.57695126808315,
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"formula_full": "Ca4 Si2 O8",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:21.612000Z",
"spacegroup": 164
},
{
"id": "mp-1186197",
"created_at": "2022-09-04T14:46:00.774620Z",
"structure_string": "Na2 Tl6\n1.0\n7.322730 0.000000 0.000000\n-3.661366 6.341671 0.000000\n0.000000 0.000000 5.235658\nNa Tl\n2 6\ndirect\n0.333334 0.666669 0.750001 Na\n0.666667 0.333333 0.250001 Na\n0.164162 0.328323 0.250001 Tl\n0.671676 0.835837 0.250001 Tl\n0.164162 0.835837 0.250001 Tl\n0.835838 0.671678 0.750001 Tl\n0.328323 0.164162 0.750001 Tl\n0.835838 0.164162 0.750001 Tl\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Na-Tl",
"density": 8.689275617312243,
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"volume": 243.13528979304908,
"volume_molar": 18.30243673571416,
"formula_full": "Na2 Tl6",
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"spacegroup": 194
},
{
"id": "mp-1070146",
"created_at": "2022-09-04T14:46:17.166383Z",
"structure_string": "Dy1 Si3 Ir1\n1.0\n-2.094314 2.094314 4.930171\n2.094314 -2.094314 4.930171\n2.094314 2.094314 -4.930171\nDy Si Ir\n1 3 1\ndirect\n0.999541 0.999541 0.000000 Dy\n0.419887 0.419887 0.000000 Si\n0.269299 0.769299 0.500000 Si\n0.769299 0.269299 0.500000 Si\n0.656976 0.656976 0.000000 Ir\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.42717155433539,
"density_atomic": 0.057804871280856,
"volume": 86.49790042272642,
"volume_molar": 10.41805063580244,
"formula_full": "Dy1 Si3 Ir1",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:28.353000Z",
"spacegroup": 107
},
{
"id": "mp-1191766",
"created_at": "2022-09-04T14:46:00.693405Z",
"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n5.603665 3.781949 0.000000\n-5.603665 3.781949 0.000000\n0.000000 1.056608 13.498589\nRb Mg Br O\n2 2 6 12\ndirect\n0.685263 0.314737 0.750000 Rb\n0.314737 0.685263 0.250000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.177163 0.316027 0.792409 Br\n0.683973 0.822837 0.707591 Br\n0.822837 0.683973 0.207591 Br\n0.316027 0.177163 0.292409 Br\n0.944391 0.919882 0.979389 O\n0.080118 0.055609 0.520611 O\n0.055609 0.080118 0.020611 O\n0.919882 0.944391 0.479389 O\n0.292696 0.720529 0.011480 O\n0.279471 0.707304 0.488520 O\n0.707304 0.279471 0.988520 O\n0.720529 0.292696 0.511480 O\n0.943556 0.521142 0.146275 O\n0.478858 0.056444 0.353725 O\n0.056444 0.478858 0.853725 O\n0.521142 0.943556 0.646275 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mg",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Rb",
"density": 2.585843706429291,
"density_atomic": 0.03845178262908658,
"volume": 572.1451255515591,
"volume_molar": 15.661538550997097,
"formula_full": "Rb2 Mg2 Br6 O12",
"formula_reduced": "RbMg(BrO2)3",
"formula_anonymous": "ABC3D6",
"energy": -86.42369853,
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"updated_at": "2021-11-28T01:37:15.940000Z",
"spacegroup": 15
},
{
"id": "mp-1302062",
"created_at": "2022-09-04T14:46:00.741471Z",
"structure_string": "Mg2 Cr8 Cu6 O24\n1.0\n-2.988955 5.198567 4.240606\n-2.998148 -5.197091 4.232330\n5.992974 0.008668 4.240612\nMg Cr Cu O\n2 8 6 24\ndirect\n0.999994 0.999999 0.000000 Mg\n0.499999 0.499992 0.500008 Mg\n0.749997 0.750002 0.750001 Cr\n0.750002 0.250001 0.250001 Cr\n0.750001 0.250004 0.749995 Cr\n0.250000 0.249998 0.750001 Cr\n0.250003 0.250010 0.249998 Cr\n0.250002 0.749997 0.749994 Cr\n0.250000 0.749995 0.250002 Cr\n0.749996 0.749995 0.250002 Cr\n0.500002 0.000001 0.499997 Cu\n0.000002 0.500005 0.500004 Cu\n0.499994 0.499997 0.999998 Cu\n0.999999 0.499997 0.000009 Cu\n0.500001 0.999993 0.999998 Cu\n0.000004 0.000000 0.500002 Cu\n0.808002 0.499708 0.331632 O\n0.308005 0.999708 0.831615 O\n0.691998 0.000289 0.168377 O\n0.191998 0.500288 0.668370 O\n0.191319 0.499312 0.330698 O\n0.691326 0.999308 0.830685 O\n0.169346 0.691301 0.999537 O\n0.669335 0.191309 0.499525 O\n0.999505 0.831187 0.308219 O\n0.499496 0.331197 0.808202 O\n0.500155 0.668884 0.808460 O\n0.000156 0.168903 0.308466 O\n0.168367 0.308016 0.999714 O\n0.668356 0.808020 0.499710 O\n0.500493 0.668799 0.191781 O\n0.000501 0.168809 0.691795 O\n0.308683 0.000690 0.169314 O\n0.808674 0.500694 0.669305 O\n0.330668 0.808706 0.500460 O\n0.830653 0.308699 0.000472 O\n0.999846 0.831103 0.691536 O\n0.499844 0.331110 0.191536 O\n0.331648 0.191986 0.500288 O\n0.831628 0.691981 0.000291 O\n",
"nsites": 40,
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"elements": [
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"Cu",
"O"
],
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"density": 5.158331552373796,
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"volume": 395.90282422679445,
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"formula_full": "Mg2 Cr8 Cu6 O24",
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"energy": -294.914038,
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"spacegroup": 204
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{
"id": "mp-31780",
"created_at": "2022-09-04T14:46:00.752598Z",
"structure_string": "Fe8 P6 O24\n1.0\n6.409469 6.107270 0.000000\n-6.409469 6.107270 0.000000\n0.000000 2.760233 5.953793\nFe P O\n8 6 24\ndirect\n0.646953 0.934465 0.616820 Fe\n0.246835 0.755857 0.247141 Fe\n0.508042 0.501633 0.740173 Fe\n0.934465 0.646953 0.116820 Fe\n0.060406 0.369123 0.882436 Fe\n0.501633 0.508042 0.240173 Fe\n0.755857 0.246835 0.747141 Fe\n0.369123 0.060406 0.382436 Fe\n0.345359 0.131499 0.870852 P\n0.710075 0.289049 0.248154 P\n0.131499 0.345359 0.370852 P\n0.880268 0.641691 0.631378 P\n0.289049 0.710075 0.748154 P\n0.641691 0.880268 0.131378 P\n0.269177 0.483657 0.312651 O\n0.261961 0.823507 0.535663 O\n0.809218 0.789407 0.659893 O\n0.468534 0.726380 0.738069 O\n0.789407 0.809218 0.159893 O\n0.504216 0.742793 0.172052 O\n0.672777 0.003625 0.895526 O\n0.578498 0.964515 0.312714 O\n0.330314 0.010429 0.105456 O\n0.391007 0.046614 0.689297 O\n0.823507 0.261961 0.035663 O\n0.734516 0.182471 0.462752 O\n0.198354 0.187604 0.380675 O\n0.531235 0.267915 0.248298 O\n0.964515 0.578498 0.812714 O\n0.483657 0.269177 0.812651 O\n0.046614 0.391007 0.189297 O\n0.010429 0.330314 0.605456 O\n0.726380 0.468534 0.238069 O\n0.182471 0.734516 0.962752 O\n0.742793 0.504216 0.672052 O\n0.267915 0.531235 0.748298 O\n0.003625 0.672777 0.395526 O\n0.187604 0.198354 0.880675 O\n",
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"volume": 466.11480619940977,
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"formula_full": "Fe8 P6 O24",
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"energy": -305.96349973,
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"spacegroup": 9
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{
"id": "mp-487",
"created_at": "2022-09-04T14:46:00.758778Z",
"structure_string": "Mn2 P8\n1.0\n-5.109771 0.000000 0.000000\n-0.382111 -5.823350 0.000000\n2.551794 1.920893 4.919642\nMn P\n2 8\ndirect\n0.001629 0.724039 0.215325 Mn\n0.998371 0.275961 0.784675 Mn\n0.442939 0.196856 0.045023 P\n0.557061 0.803144 0.954977 P\n0.449390 0.695162 0.510251 P\n0.550610 0.304838 0.489749 P\n0.126318 0.668749 0.880239 P\n0.873682 0.331251 0.119761 P\n0.881108 0.848962 0.577745 P\n0.118892 0.151038 0.422255 P\n",
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"elements": [
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"density": 4.057132114851136,
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"volume": 146.38879332540887,
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"formula_full": "Mn2 P8",
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{
"id": "mp-1232993",
"created_at": "2022-09-04T14:46:00.790813Z",
"structure_string": "Li1 Ti8 O16\n1.0\n5.273234 -0.003324 -0.060636\n-0.003404 5.542747 -0.020068\n-0.108762 -0.033813 9.286769\nLi Ti O\n1 8 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.103608 0.391392 0.638923 Ti\n0.628120 0.600698 0.870574 Ti\n0.368287 0.916387 0.366564 Ti\n0.861641 0.107007 0.121720 Ti\n0.896392 0.608608 0.361077 Ti\n0.371880 0.399302 0.129426 Ti\n0.631713 0.083613 0.633436 Ti\n0.138359 0.892993 0.878280 Ti\n0.461287 0.402232 0.721852 O\n0.955653 0.608237 0.771248 O\n0.038533 0.893925 0.269615 O\n0.543900 0.104289 0.228870 O\n0.538713 0.597768 0.278148 O\n0.044347 0.391763 0.228752 O\n0.961467 0.106075 0.730385 O\n0.456100 0.895711 0.771130 O\n0.819652 0.849387 0.989184 O\n0.328604 0.161745 0.504348 O\n0.678342 0.347419 0.007724 O\n0.179789 0.653364 0.491926 O\n0.180348 0.150613 0.010816 O\n0.671396 0.838255 0.495652 O\n0.321658 0.652581 0.992276 O\n0.820211 0.346636 0.508074 O\n",
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"formula_full": "Li1 Ti8 O16",
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{
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"created_at": "2022-09-04T14:46:00.798852Z",
"structure_string": "Gd4 H8 C8 S4 N4 O36\n1.0\n8.841401 0.000000 0.000000\n0.000000 6.672091 0.000000\n0.000000 6.039819 14.205422\nGd H C S N O\n4 8 8 4 4 36\ndirect\n0.731203 0.327817 0.417247 Gd\n0.768797 0.327817 0.917247 Gd\n0.268797 0.672183 0.582753 Gd\n0.231203 0.672183 0.082753 Gd\n0.886557 0.197543 0.598707 H\n0.613443 0.197543 0.098707 H\n0.113443 0.802457 0.401293 H\n0.386557 0.802457 0.901293 H\n0.026861 0.249460 0.533046 H\n0.473139 0.249460 0.033046 H\n0.973139 0.750540 0.466954 H\n0.526861 0.750540 0.966954 H\n0.028955 0.607172 0.277414 C\n0.471045 0.607172 0.777414 C\n0.971045 0.392828 0.722586 C\n0.528955 0.392828 0.222586 C\n0.022955 0.341925 0.264691 C\n0.477045 0.341925 0.764691 C\n0.977045 0.658075 0.735309 C\n0.522955 0.658075 0.235309 C\n0.334657 0.265006 0.473992 S\n0.165343 0.265006 0.973992 S\n0.665343 0.734994 0.526008 S\n0.834658 0.734994 0.026008 S\n0.842641 0.045641 0.191981 N\n0.657359 0.045641 0.691981 N\n0.157359 0.954359 0.808019 N\n0.342641 0.954359 0.308019 N\n0.502717 0.266351 0.487925 O\n0.997283 0.266351 0.987925 O\n0.497283 0.733649 0.512075 O\n0.002717 0.733649 0.012075 O\n0.262144 0.423071 0.508808 O\n0.237856 0.423071 0.008808 O\n0.737856 0.576929 0.491192 O\n0.762144 0.576929 0.991192 O\n0.298754 0.322299 0.374719 O\n0.201246 0.322299 0.874719 O\n0.701246 0.677701 0.625281 O\n0.798754 0.677701 0.125281 O\n0.275501 0.045004 0.534939 O\n0.224499 0.045004 0.034939 O\n0.724499 0.954996 0.465061 O\n0.775501 0.954996 0.965061 O\n0.942736 0.604397 0.340195 O\n0.557264 0.604397 0.840195 O\n0.057264 0.395603 0.659805 O\n0.442736 0.395603 0.159805 O\n0.936579 0.220212 0.323963 O\n0.563421 0.220212 0.823963 O\n0.063421 0.779788 0.676037 O\n0.436579 0.779788 0.176037 O\n0.104061 0.347318 0.199603 O\n0.395939 0.347318 0.699603 O\n0.895939 0.652682 0.800397 O\n0.604061 0.652682 0.300397 O\n0.118646 0.729900 0.220925 O\n0.381354 0.729900 0.720925 O\n0.881354 0.270100 0.779075 O\n0.618646 0.270100 0.279075 O\n0.921089 0.202796 0.537828 O\n0.578911 0.202796 0.037828 O\n0.078911 0.797204 0.462172 O\n0.421089 0.797204 0.962172 O\n",
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"nelements": 6,
"elements": [
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],
"chemical_system": "C-Gd-H-N-O-S",
"density": 2.9593219790318175,
"density_atomic": 0.07637351603506827,
"volume": 837.9868221676903,
"volume_molar": 7.885116559560812,
"formula_full": "Gd4 H8 C8 S4 N4 O36",
"formula_reduced": "GdH2C2SNO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -481.9654268,
"energy_per_atom": -7.53070979375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.7894268,
"band_gap": 0.3791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.227000Z",
"spacegroup": 14
},
{
"id": "mp-1032440",
"created_at": "2022-09-04T14:46:00.800861Z",
"structure_string": "Ba1 Mg6 Fe1 O8\n1.0\n8.824845 0.000000 0.000000\n0.000000 4.687055 0.000000\n0.000000 0.000000 4.687055\nBa Mg Fe O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.232964 0.000000 0.500000 Mg\n0.767036 0.000000 0.500000 Mg\n0.232964 0.500000 0.000000 Mg\n0.767036 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.219477 0.000000 0.000000 O\n0.780523 0.000000 0.000000 O\n0.247124 0.500000 0.500000 O\n0.752876 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Fe-Mg-O",
"density": 3.9999649743225887,
"density_atomic": 0.08253018088764502,
"volume": 193.86847124183683,
"volume_molar": 7.296895142152208,
"formula_full": "Ba1 Mg6 Fe1 O8",
"formula_reduced": "BaMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -98.93531856,
"energy_per_atom": -6.18345741,
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"energy_uncorrected": -91.18331856,
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"total_magnetization": 3.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.569000Z",
"spacegroup": 123
}
]
}