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{
"id": "mp-865469",
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"structure_string": "Ti2 Mn1 Ru1\n1.0\n0.000000 3.037451 3.037451\n3.037451 0.000000 3.037451\n3.037451 3.037451 0.000000\nTi Mn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Nd2 Ni4 Bi4\n1.0\n4.682637 0.000000 0.000000\n0.000000 4.682637 0.000000\n0.000000 0.000000 10.207268\nNd Ni Bi\n2 4 4\ndirect\n0.500000 0.000000 0.766910 Nd\n0.000000 0.500000 0.233090 Nd\n0.500000 0.000000 0.376102 Ni\n0.000000 0.500000 0.623898 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.124544 Bi\n0.000000 0.500000 0.875456 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n",
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{
"id": "mp-5927",
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"structure_string": "Cs4 Mn6 Te8\n1.0\n-3.332545 6.548356 7.799964\n3.332545 -6.548356 7.799964\n3.332545 6.548356 -7.799964\nCs Mn Te\n4 6 8\ndirect\n0.123183 0.235866 0.359049 Cs\n0.376817 0.735866 0.112683 Cs\n0.623183 0.264134 0.887317 Cs\n0.876817 0.764134 0.640951 Cs\n0.513673 0.750000 0.763673 Mn\n0.986327 0.750000 0.236327 Mn\n0.486327 0.250000 0.236327 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.013673 0.250000 0.763673 Mn\n0.219695 0.078691 0.597669 Te\n0.280305 0.877973 0.858995 Te\n0.018978 0.421309 0.141005 Te\n0.481022 0.622027 0.402331 Te\n0.780305 0.921309 0.402331 Te\n0.719696 0.122027 0.141005 Te\n0.981022 0.578691 0.858995 Te\n0.518978 0.377973 0.597669 Te\n",
"nsites": 18,
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"formula_full": "Cs4 Mn6 Te8",
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},
{
"id": "mp-1067644",
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"structure_string": "Pd2 N2\n1.0\n1.652687 -2.991587 0.000000\n1.652687 2.991587 0.000000\n0.000000 0.000000 9.040126\nPd N\n2 2\ndirect\n0.668437 0.331563 0.250000 Pd\n0.331563 0.668437 0.750000 Pd\n0.668550 0.331450 0.750000 N\n0.331450 0.668550 0.250000 N\n",
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},
{
"id": "mp-8700",
"created_at": "2022-09-04T14:40:37.861041Z",
"structure_string": "K2 Au3\n1.0\n-2.483798 2.803109 5.102793\n2.483798 -2.803109 5.102793\n2.483798 2.803109 -5.102793\nK Au\n2 3\ndirect\n0.693948 0.693948 0.000000 K\n0.306052 0.306052 0.000000 K\n0.000000 0.500000 0.500000 Au\n0.254359 0.000000 0.254359 Au\n0.745641 0.000000 0.745641 Au\n",
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},
{
"id": "mp-1198479",
"created_at": "2022-09-04T14:40:38.719482Z",
"structure_string": "Mn40 Si16\n1.0\n8.687913 0.000000 0.000000\n0.000000 8.687913 0.000000\n0.000000 0.000000 8.830056\nMn Si\n40 16\ndirect\n0.921328 0.324138 0.423320 Mn\n0.078672 0.675862 0.923320 Mn\n0.824138 0.578672 0.173320 Mn\n0.175862 0.421328 0.673320 Mn\n0.675862 0.078672 0.076680 Mn\n0.324138 0.921328 0.576680 Mn\n0.578672 0.824138 0.826680 Mn\n0.421328 0.175862 0.326680 Mn\n0.671515 0.268594 0.595841 Mn\n0.328485 0.731406 0.095841 Mn\n0.768594 0.828485 0.345841 Mn\n0.231406 0.171515 0.845841 Mn\n0.731406 0.328485 0.904159 Mn\n0.268594 0.671515 0.404159 Mn\n0.828485 0.768594 0.654159 Mn\n0.171515 0.231406 0.154159 Mn\n0.632507 0.367493 0.250000 Mn\n0.367493 0.632507 0.750000 Mn\n0.867493 0.867493 0.000000 Mn\n0.132507 0.132507 0.500000 Mn\n0.958746 0.041254 0.250000 Mn\n0.041254 0.958746 0.750000 Mn\n0.541254 0.541254 0.000000 Mn\n0.458746 0.458746 0.500000 Mn\n0.870271 0.045933 0.533479 Mn\n0.129729 0.954067 0.033479 Mn\n0.545933 0.629729 0.283479 Mn\n0.454067 0.370271 0.783479 Mn\n0.954067 0.129729 0.966521 Mn\n0.045933 0.870271 0.466521 Mn\n0.629729 0.545933 0.716521 Mn\n0.370271 0.454067 0.216521 Mn\n0.959255 0.223827 0.704991 Mn\n0.040745 0.776173 0.204991 Mn\n0.723827 0.540745 0.454991 Mn\n0.276173 0.459255 0.954991 Mn\n0.776173 0.040745 0.795009 Mn\n0.223827 0.959255 0.295009 Mn\n0.540745 0.723827 0.545009 Mn\n0.459255 0.276173 0.045009 Mn\n0.884196 0.474055 0.661423 Si\n0.115804 0.525945 0.161423 Si\n0.974055 0.615804 0.411423 Si\n0.025945 0.384196 0.911423 Si\n0.525945 0.115804 0.838577 Si\n0.474055 0.884196 0.338577 Si\n0.615804 0.974055 0.588577 Si\n0.384196 0.025945 0.088577 Si\n0.873166 0.296062 0.153429 Si\n0.126834 0.703938 0.653429 Si\n0.796062 0.626834 0.903429 Si\n0.203938 0.373166 0.403429 Si\n0.703938 0.126834 0.346571 Si\n0.296062 0.873166 0.846571 Si\n0.626834 0.796062 0.096571 Si\n0.373166 0.203938 0.596571 Si\n",
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{
"id": "mp-754378",
"created_at": "2022-09-04T14:40:38.729449Z",
"structure_string": "Li2 V6 O8\n1.0\n3.200572 3.016119 4.377666\n-2.994617 3.094352 -4.330783\n-2.921546 3.155368 4.324300\nLi V O\n2 6 8\ndirect\n0.999974 0.500018 0.000014 Li\n0.499974 0.500019 0.000014 Li\n0.999966 0.000021 0.500013 V\n0.999970 0.500022 0.500013 V\n0.499970 0.500022 0.500011 V\n0.499963 0.000021 0.500015 V\n0.499969 0.000021 0.000013 V\n0.999968 0.000021 0.000015 V\n0.012875 0.764233 0.735832 O\n0.514840 0.765856 0.734044 O\n0.485098 0.234185 0.265983 O\n0.987062 0.235809 0.264196 O\n0.000039 0.757876 0.258026 O\n0.499670 0.758139 0.258196 O\n0.500268 0.241909 0.741830 O\n0.999899 0.242168 0.741998 O\n",
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"formula_full": "Li2 V6 O8",
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{
"id": "mp-542387",
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"structure_string": "Na24 Tl4 Sb16\n1.0\n5.400292 7.541673 0.000000\n-5.400292 7.541673 0.000000\n0.000000 7.296640 16.236433\nNa Tl Sb\n24 4 16\ndirect\n0.529234 0.856370 0.946471 Na\n0.143630 0.470766 0.553529 Na\n0.470766 0.143630 0.053529 Na\n0.856370 0.529234 0.446471 Na\n0.943345 0.653255 0.900588 Na\n0.346745 0.056655 0.599412 Na\n0.056655 0.346745 0.099412 Na\n0.653255 0.943345 0.400588 Na\n0.784687 0.977399 0.738074 Na\n0.022601 0.215313 0.761926 Na\n0.215313 0.022601 0.261926 Na\n0.977399 0.784687 0.238074 Na\n0.493706 0.728981 0.765391 Na\n0.271019 0.506294 0.734609 Na\n0.506294 0.271019 0.234609 Na\n0.728981 0.493706 0.265391 Na\n0.157080 0.884462 0.922836 Na\n0.115538 0.842920 0.577164 Na\n0.842920 0.115538 0.077164 Na\n0.884462 0.157080 0.422836 Na\n0.717103 0.418607 0.908146 Na\n0.581393 0.282897 0.591854 Na\n0.282897 0.581393 0.091854 Na\n0.418607 0.717103 0.408146 Na\n0.558771 0.257199 0.830963 Tl\n0.742801 0.441229 0.669037 Tl\n0.441229 0.742801 0.169037 Tl\n0.257199 0.558771 0.330963 Tl\n0.296295 0.497249 0.927298 Sb\n0.502751 0.703705 0.572702 Sb\n0.703705 0.502751 0.072702 Sb\n0.497249 0.296295 0.427298 Sb\n0.796131 0.016177 0.928717 Sb\n0.983823 0.203869 0.571283 Sb\n0.203869 0.983823 0.071283 Sb\n0.016177 0.796131 0.428717 Sb\n0.383213 0.097409 0.770675 Sb\n0.902591 0.616787 0.729325 Sb\n0.616787 0.902591 0.229325 Sb\n0.097409 0.383213 0.270675 Sb\n0.854550 0.732328 0.085806 Sb\n0.267672 0.145450 0.414194 Sb\n0.145450 0.267672 0.914194 Sb\n0.732328 0.854550 0.585806 Sb\n",
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"formula_full": "Na24 Tl4 Sb16",
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{
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{
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{
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{
"id": "mp-977049",
"created_at": "2022-09-04T14:40:39.804150Z",
"structure_string": "Hf8 Co8 Ge14\n1.0\n-6.596250 6.596250 2.598219\n6.596250 -6.596250 2.598219\n6.596250 6.596250 -2.598219\nHf Co Ge\n8 8 14\ndirect\n0.138726 0.138726 0.277453 Hf\n0.861274 0.861274 0.722547 Hf\n0.138726 0.861274 0.000000 Hf\n0.861274 0.138726 0.000000 Hf\n0.305078 0.500000 0.805078 Hf\n0.694922 0.500000 0.194922 Hf\n0.500000 0.694922 0.194922 Hf\n0.500000 0.305078 0.805078 Hf\n0.601043 0.398957 0.500000 Co\n0.898957 0.101043 0.500000 Co\n0.101043 0.601043 0.202085 Co\n0.398957 0.898957 0.797915 Co\n0.601043 0.101043 0.202085 Co\n0.898957 0.398957 0.797915 Co\n0.101043 0.898957 0.500000 Co\n0.398957 0.601043 0.500000 Co\n0.293232 0.293232 0.586463 Ge\n0.706768 0.706768 0.413537 Ge\n0.293232 0.706768 0.000000 Ge\n0.706768 0.293232 0.000000 Ge\n0.094128 0.500000 0.594128 Ge\n0.905872 0.500000 0.405872 Ge\n0.500000 0.905872 0.405872 Ge\n0.500000 0.094128 0.594128 Ge\n0.291782 0.000000 0.291782 Ge\n0.708218 0.000000 0.708218 Ge\n0.000000 0.708218 0.708218 Ge\n0.000000 0.291782 0.291782 Ge\n0.248754 0.248754 0.000000 Ge\n0.751246 0.751246 0.000000 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Hf",
"density": 10.709226895641176,
"density_atomic": 0.06634241775376187,
"volume": 452.1993773478188,
"volume_molar": 9.077361006576401,
"formula_full": "Hf8 Co8 Ge14",
"formula_reduced": "Hf4Co4Ge7",
"formula_anonymous": "A4B4C7",
"energy": -217.97995815,
"energy_per_atom": -7.265998604999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.97995815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.232000Z",
"spacegroup": 139
}
]
}