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{
"id": "mp-1176826",
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"structure_string": "Li16 V6 P16 O58\n1.0\n9.878463 0.000000 0.000000\n4.930058 8.578365 0.000000\n0.082812 0.038544 13.822053\nLi V P O\n16 6 16 58\ndirect\n0.223433 0.090596 0.938790 Li\n0.096360 0.232352 0.433682 Li\n0.669799 0.096047 0.434302 Li\n0.331045 0.330673 0.617541 Li\n0.330047 0.332135 0.119679 Li\n0.683813 0.224281 0.940379 Li\n0.091326 0.682325 0.938986 Li\n0.765199 0.337667 0.559293 Li\n0.233695 0.670311 0.435063 Li\n0.907013 0.318062 0.064037 Li\n0.313360 0.777547 0.061566 Li\n0.668365 0.669344 0.882667 Li\n0.337582 0.898110 0.560902 Li\n0.899919 0.765793 0.561202 Li\n0.776585 0.908059 0.063653 Li\n0.002251 0.998474 0.495814 Li\n0.567280 0.434478 0.749943 V\n0.436734 0.565935 0.250385 V\n0.000248 0.433860 0.251126 V\n0.999644 0.566884 0.750056 V\n0.433566 0.999179 0.750583 V\n0.567365 0.999573 0.250857 V\n0.230459 0.090271 0.156942 P\n0.089058 0.227005 0.655345 P\n0.683405 0.091386 0.656370 P\n0.333627 0.334648 0.875238 P\n0.335936 0.335286 0.376058 P\n0.679244 0.231685 0.157277 P\n0.770967 0.314229 0.343038 P\n0.092657 0.678942 0.157440 P\n0.908309 0.321757 0.843485 P\n0.229317 0.683498 0.656502 P\n0.320681 0.766676 0.843603 P\n0.664781 0.667002 0.624382 P\n0.667484 0.663782 0.124385 P\n0.313726 0.912473 0.343150 P\n0.913885 0.771671 0.343721 P\n0.768450 0.910629 0.844341 P\n0.216691 0.999291 0.432199 O\n0.249210 0.077335 0.655984 O\n0.000840 0.240745 0.932321 O\n0.079233 0.248870 0.155631 O\n0.369619 0.117233 0.174055 O\n0.330705 0.188008 0.837346 O\n0.519071 0.111007 0.665084 O\n0.751462 0.005377 0.933024 O\n0.668174 0.082665 0.154313 O\n0.191898 0.325577 0.340349 O\n0.109961 0.370615 0.665657 O\n0.489812 0.192202 0.340532 O\n0.343367 0.333614 0.983749 O\n0.333829 0.348617 0.485178 O\n0.484807 0.334388 0.830913 O\n0.118423 0.513089 0.171824 O\n0.189069 0.485339 0.836759 O\n0.670955 0.253254 0.657299 O\n0.788062 0.210448 0.249016 O\n0.770235 0.224474 0.432993 O\n0.753459 0.252553 0.067306 O\n0.513529 0.373773 0.175420 O\n0.328032 0.489309 0.332642 O\n0.747692 0.330367 0.843066 O\n0.376767 0.520547 0.669020 O\n0.082817 0.667506 0.654578 O\n0.998069 0.217755 0.750070 O\n0.996088 0.229800 0.567169 O\n0.003078 0.775921 0.432964 O\n0.916770 0.330774 0.343714 O\n0.619358 0.470542 0.331032 O\n0.253824 0.668848 0.156702 O\n0.668984 0.513373 0.670434 O\n0.486503 0.625182 0.825396 O\n0.246443 0.745336 0.933040 O\n0.234910 0.770990 0.567414 O\n0.213925 0.784628 0.750835 O\n0.331305 0.748558 0.341308 O\n0.812543 0.512859 0.161006 O\n0.882309 0.487820 0.829220 O\n0.516053 0.664297 0.169613 O\n0.653043 0.662667 0.015773 O\n0.665031 0.653437 0.516898 O\n0.512558 0.809755 0.663984 O\n0.905404 0.623434 0.332963 O\n0.810067 0.673032 0.663003 O\n0.330337 0.916443 0.845917 O\n0.210920 0.999802 0.248788 O\n0.249115 0.995338 0.067554 O\n0.468914 0.908087 0.334468 O\n0.668819 0.811694 0.159437 O\n0.629125 0.883255 0.828704 O\n0.920850 0.752841 0.844133 O\n0.999369 0.758844 0.068048 O\n0.004138 0.786298 0.249455 O\n0.752880 0.920181 0.341941 O\n0.776391 0.000194 0.568196 O\n0.781850 0.002862 0.750942 O\n",
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"elements": [
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"V",
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],
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"density": 2.608912802105118,
"density_atomic": 0.08196053423289593,
"volume": 1171.2954399151433,
"volume_molar": 7.347610427828246,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -719.36172065,
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"updated_at": "2021-11-28T01:37:37.688000Z",
"spacegroup": 1
},
{
"id": "mp-1220923",
"created_at": "2022-09-04T14:46:28.576630Z",
"structure_string": "Na3 Tb3 Ir3 O12\n1.0\n0.000000 0.000000 -3.260661\n-4.823579 -8.354684 0.000000\n-4.578156 8.212989 0.000000\nNa Tb Ir O\n3 3 3 12\ndirect\n0.000000 0.020933 0.000000 Na\n0.500000 0.301179 0.301047 Na\n0.500000 0.000132 0.698953 Na\n0.500000 0.314721 0.656994 Tb\n0.500000 0.657727 0.343006 Tb\n0.500000 0.703039 0.000000 Tb\n0.000000 0.332365 0.000000 Ir\n0.000000 0.673432 0.676375 Ir\n0.000000 0.997057 0.323625 Ir\n0.500000 0.461894 0.000000 O\n0.500000 0.546212 0.546171 O\n0.500000 0.000041 0.453829 O\n0.500000 0.202203 0.000000 O\n0.500000 0.807152 0.819862 O\n0.500000 0.987290 0.180138 O\n0.000000 0.463594 0.249846 O\n0.000000 0.784198 0.543740 O\n0.000000 0.743772 0.195021 O\n0.000000 0.213749 0.750154 O\n0.000000 0.240458 0.456260 O\n0.000000 0.548751 0.804979 O\n",
"nsites": 21,
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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-Na-O-Tb",
"density": 8.596563214632775,
"density_atomic": 0.08271248908566625,
"volume": 253.89152511478724,
"volume_molar": 7.280811914344399,
"formula_full": "Na3 Tb3 Ir3 O12",
"formula_reduced": "NaTbIrO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:36.980000Z",
"spacegroup": 38
},
{
"id": "mp-1147521",
"created_at": "2022-09-04T14:46:28.580733Z",
"structure_string": "Cs2 Co2 O4\n1.0\n-0.000025 4.256169 -4.256170\n0.000050 4.256138 4.256138\n4.256110 0.000029 -4.256116\nCs Co O\n2 2 4\ndirect\n0.500000 0.500000 0.999999 Cs\n0.250000 0.250000 0.500001 Cs\n0.749998 0.749999 0.500002 Co\n0.000003 0.000001 0.999997 Co\n0.871917 0.384248 0.256165 O\n0.871917 0.871918 0.256165 O\n0.871917 0.871918 0.743835 O\n0.384248 0.871917 0.743835 O\n",
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"elements": [
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"density": 4.820926991695254,
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"formula_full": "Cs2 Co2 O4",
"formula_reduced": "CsCoO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:39.634000Z",
"spacegroup": 227
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{
"id": "mp-1034014",
"created_at": "2022-09-04T14:46:30.787121Z",
"structure_string": "K1 Li1 Mg14 O15\n1.0\n8.714914 0.000000 0.000000\n0.000000 8.587533 0.000000\n0.000000 0.000000 4.402004\nK Li Mg O\n1 1 14 15\ndirect\n0.987188 0.000000 -0.000000 K\n0.522387 0.500000 -0.000000 Li\n0.975017 0.500000 -0.000000 Mg\n0.496976 0.000000 -0.000000 Mg\n0.007747 0.252788 0.500000 Mg\n0.007747 0.747212 0.500000 Mg\n0.495375 0.256129 0.500000 Mg\n0.495375 0.743871 0.500000 Mg\n0.251568 0.000000 0.500000 Mg\n0.251937 0.500000 0.500000 Mg\n0.742683 0.000000 0.500000 Mg\n0.739424 0.500000 0.500000 Mg\n0.256312 0.228556 -0.000000 Mg\n0.256312 0.771444 -0.000000 Mg\n0.730341 0.251169 -0.000000 Mg\n0.730341 0.748831 0.000000 Mg\n0.271532 0.000000 -0.000000 O\n0.719159 0.000000 -0.000000 O\n0.747600 0.500000 -0.000000 O\n0.254484 0.259404 0.500000 O\n0.254484 0.740596 0.500000 O\n0.751028 0.251418 0.500000 O\n0.751028 0.748582 0.500000 O\n0.015772 0.000000 0.500000 O\n0.007461 0.500000 0.500000 O\n0.496089 0.000000 0.500000 O\n0.489612 0.500000 0.500000 O\n0.030843 0.283333 -0.000000 O\n0.030843 0.716667 -0.000000 O\n0.491668 0.255500 -0.000000 O\n0.491668 0.744500 0.000000 O\n",
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"Mg",
"O"
],
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"density_atomic": 0.09409785773236969,
"volume": 329.4442694770934,
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"formula_full": "K1 Li1 Mg14 O15",
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"spacegroup": 25
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{
"id": "mp-675189",
"created_at": "2022-09-04T14:46:30.900832Z",
"structure_string": "Ho7 Cu3 Te12\n1.0\n7.472408 0.000000 0.000000\n-3.688194 6.504159 0.000000\n-1.284059 -2.158013 14.047492\nHo Cu Te\n7 3 12\ndirect\n0.580545 0.582561 0.746948 Ho\n0.333110 0.666243 0.999288 Ho\n0.085577 0.752292 0.251935 Ho\n0.248727 0.913155 0.746966 Ho\n0.749716 0.081600 0.251945 Ho\n0.918020 0.251639 0.746981 Ho\n0.416172 0.417438 0.252024 Ho\n0.857262 0.523187 0.569173 Cu\n0.476555 0.143295 0.431769 Cu\n0.810566 0.811057 0.431753 Cu\n0.127009 0.129569 0.381418 Te\n0.796848 0.459838 0.380089 Te\n0.957682 0.625203 0.875630 Te\n0.708915 0.707889 0.124719 Te\n0.459040 0.792384 0.381710 Te\n0.872879 0.875999 0.619930 Te\n0.625886 0.959236 0.875922 Te\n0.375143 0.042590 0.124675 Te\n0.537321 0.204080 0.619939 Te\n0.292056 0.291382 0.875891 Te\n0.040670 0.374243 0.124405 Te\n0.207765 0.539251 0.619291 Te\n",
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"elements": [
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"volume": 682.7324097772514,
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"formula_full": "Ho7 Cu3 Te12",
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{
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"structure_string": "Sr2 Hg6\n1.0\n3.407478 -6.276931 0.000000\n3.407478 6.276931 0.000000\n0.000000 0.000000 5.337114\nSr Hg\n2 6\ndirect\n0.666086 0.333914 0.250000 Sr\n0.333914 0.666086 0.750000 Sr\n0.689779 0.845341 0.250000 Hg\n0.157187 0.842813 0.250000 Hg\n0.154659 0.310221 0.250000 Hg\n0.310221 0.154659 0.750000 Hg\n0.842813 0.157187 0.750000 Hg\n0.845341 0.689779 0.750000 Hg\n",
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{
"id": "mp-1096447",
"created_at": "2022-09-04T14:46:30.975797Z",
"structure_string": "Cr1 Ge1 Ru2\n1.0\n-4.528923 5.050589 7.035985\n4.528923 -5.050589 7.035985\n4.528923 5.050589 -7.035985\nCr Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ge\n0.000000 0.238361 0.238361 Ru\n0.000000 0.761639 0.761639 Ru\n",
"nsites": 4,
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"formula_full": "Cr1 Ge1 Ru2",
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{
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"structure_string": "La2 Ag1 Pb1\n1.0\n-5.871692 7.335971 10.454955\n5.871692 -7.335971 10.454955\n5.871692 7.335971 -10.454955\nLa Ag Pb\n2 1 1\ndirect\n0.000000 0.246225 0.246225 La\n0.000000 0.753775 0.753775 La\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pb\n",
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"formula_full": "La2 Ag1 Pb1",
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{
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{
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{
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}