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{
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{
"id": "mp-4653",
"created_at": "2022-09-04T14:47:08.845804Z",
"structure_string": "Y1 Si2 Ir2\n1.0\n-2.042959 2.042959 4.996204\n2.042959 -2.042959 4.996204\n2.042959 2.042959 -4.996204\nY Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.621476 0.621476 0.000000 Si\n0.378524 0.378524 0.000000 Si\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n",
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{
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{
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"structure_string": "Sc1 Si1 Ag1\n1.0\n3.908343 0.000000 2.256483\n1.302781 3.684821 2.256483\n0.000000 0.000000 4.512966\nSc Si Ag\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Ag\n",
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"updated_at": "2021-11-28T01:37:57.367000Z",
"spacegroup": 216
},
{
"id": "mp-1176920",
"created_at": "2022-09-04T14:47:08.836435Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.772365 0.000000 0.000000\n4.825779 8.528605 0.000000\n0.027883 0.010736 14.008493\nLi V P O\n12 6 16 58\ndirect\n0.238405 0.096822 0.559332 Li\n0.099798 0.663430 0.563046 Li\n0.234815 0.665082 0.060035 Li\n0.669482 0.095727 0.057734 Li\n0.670443 0.234167 0.559255 Li\n0.322950 0.910387 0.939021 Li\n0.765884 0.323556 0.937755 Li\n0.674269 0.661691 0.110179 Li\n0.906844 0.331965 0.436924 Li\n0.765166 0.903831 0.441651 Li\n0.999080 0.999792 0.998127 Li\n0.056051 0.957136 0.492103 Li\n0.436282 0.565026 0.256267 V\n0.559728 0.441000 0.748009 V\n0.433487 0.002017 0.751373 V\n0.560761 0.999349 0.250016 V\n0.004660 0.436391 0.244319 V\n0.997770 0.565746 0.753905 V\n0.082667 0.220729 0.840956 P\n0.221089 0.087661 0.341111 P\n0.082370 0.690392 0.344859 P\n0.339435 0.332827 0.130832 P\n0.332351 0.334523 0.631149 P\n0.225882 0.687683 0.843429 P\n0.305273 0.780965 0.659862 P\n0.688003 0.089593 0.844125 P\n0.310237 0.907920 0.157263 P\n0.686691 0.226095 0.342865 P\n0.774652 0.316607 0.157876 P\n0.672744 0.663752 0.368336 P\n0.662796 0.667732 0.869813 P\n0.916073 0.312269 0.654829 P\n0.773798 0.912578 0.660868 P\n0.911427 0.783265 0.159078 P\n0.001736 0.229849 0.564277 O\n0.081589 0.256193 0.335442 O\n0.229527 0.988410 0.066866 O\n0.254887 0.081001 0.840092 O\n0.081497 0.376902 0.833087 O\n0.190861 0.334600 0.174581 O\n0.076250 0.537661 0.332213 O\n0.011155 0.788366 0.079626 O\n0.086287 0.656189 0.834539 O\n0.323103 0.189723 0.672421 O\n0.380418 0.083964 0.331089 O\n0.188235 0.488289 0.668701 O\n0.347159 0.334912 0.025064 O\n0.341660 0.327786 0.524523 O\n0.340146 0.479929 0.174582 O\n0.532823 0.087567 0.830621 O\n0.487209 0.180752 0.172358 O\n0.250169 0.660822 0.338683 O\n0.207255 0.804247 0.757750 O\n0.198731 0.793210 0.579209 O\n0.219097 0.773653 0.934384 O\n0.380549 0.532813 0.831701 O\n0.486970 0.328054 0.673309 O\n0.332811 0.740861 0.161407 O\n0.528679 0.377850 0.332524 O\n0.665779 0.080235 0.342097 O\n0.204195 0.998243 0.248898 O\n0.209088 0.011221 0.431562 O\n0.772047 0.000452 0.571216 O\n0.336200 0.921552 0.658800 O\n0.460041 0.624865 0.666691 O\n0.661985 0.257842 0.837091 O\n0.522839 0.666994 0.323868 O\n0.623715 0.478341 0.168702 O\n0.772378 0.227611 0.070309 O\n0.776578 0.226515 0.430777 O\n0.791846 0.209308 0.249674 O\n0.747133 0.339645 0.655580 O\n0.507019 0.812592 0.834538 O\n0.476273 0.893481 0.170974 O\n0.667825 0.515013 0.826765 O\n0.662077 0.656827 0.977052 O\n0.677268 0.664625 0.474349 O\n0.815725 0.513189 0.325179 O\n0.617391 0.910684 0.674206 O\n0.675094 0.812991 0.325900 O\n0.916323 0.343414 0.158173 O\n0.008416 0.198081 0.742187 O\n0.991855 0.201823 0.921299 O\n0.917642 0.467429 0.672046 O\n0.804176 0.674265 0.825895 O\n0.898840 0.630572 0.166543 O\n0.741562 0.922391 0.155159 O\n0.775126 0.013962 0.934353 O\n0.796777 0.997949 0.752174 O\n0.916469 0.745209 0.660135 O\n0.001440 0.777801 0.435937 O\n0.981814 0.804928 0.258577 O\n",
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"elements": [
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],
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"density_atomic": 0.07879864139172682,
"volume": 1167.53282004757,
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"formula_full": "Li12 V6 P16 O58",
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"energy": -695.45685859,
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"spacegroup": 1
},
{
"id": "mp-1025102",
"created_at": "2022-09-04T14:47:08.836228Z",
"structure_string": "Ce1 Al3 Pt2\n1.0\n2.733491 -4.734545 0.000000\n2.733491 4.734545 0.000000\n0.000000 0.000000 4.232217\nCe Al Pt\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n",
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"density": 9.265288691487655,
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"volume": 109.5453179016677,
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"formula_full": "Ce1 Al3 Pt2",
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"spacegroup": 191
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{
"id": "mp-1233993",
"created_at": "2022-09-04T14:47:08.834807Z",
"structure_string": "Mg1 Zn2 Bi6 Ru8 O27\n1.0\n-5.166735 -5.152722 0.001628\n-0.067316 0.072082 -10.395158\n5.203023 -5.189440 0.069470\nMg Zn Bi Ru O\n1 2 6 8 27\ndirect\n0.193702 0.013055 0.284727 Mg\n0.816503 0.270568 0.721932 Zn\n0.970555 0.975074 0.575917 Zn\n0.284527 0.729412 0.271166 Bi\n0.762844 0.245866 0.247358 Bi\n0.242852 0.759498 0.761204 Bi\n0.505494 0.479689 0.973955 Bi\n0.999300 0.497892 0.989771 Bi\n0.529162 0.008086 0.537216 Bi\n0.251694 0.264931 0.242098 Ru\n0.748732 0.743530 0.754863 Ru\n0.761276 0.758159 0.253216 Ru\n0.245287 0.249034 0.735186 Ru\n0.493040 0.999923 0.001703 Ru\n0.000972 0.504302 0.494066 Ru\n0.982424 0.003440 0.991433 Ru\n0.507790 0.494266 0.500495 Ru\n0.241000 0.922513 0.004200 O\n0.757288 0.406533 0.505849 O\n0.251643 0.336824 0.989972 O\n0.757785 0.839546 0.508697 O\n0.558381 0.628466 0.307819 O\n0.008157 0.124232 0.761577 O\n0.958072 0.624349 0.707389 O\n0.430052 0.118341 0.206583 O\n0.559526 0.614925 0.702486 O\n0.035740 0.147481 0.176611 O\n0.945503 0.629084 0.305859 O\n0.416893 0.107901 0.794738 O\n0.736928 0.059990 0.018471 O\n0.257089 0.573666 0.495160 O\n0.755870 0.679960 0.003714 O\n0.247826 0.181849 0.483917 O\n0.450737 0.369349 0.698283 O\n0.958163 0.891182 0.213584 O\n0.038437 0.384182 0.281491 O\n0.542015 0.873226 0.790327 O\n0.465762 0.378572 0.280208 O\n0.958138 0.864973 0.803160 O\n0.055144 0.382942 0.699512 O\n0.535681 0.873030 0.212391 O\n0.759490 0.340952 0.977844 O\n0.244174 0.906811 0.502082 O\n0.259840 0.623644 0.000285 O\n",
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{
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"structure_string": "K6 H4 S4 N2 O14\n1.0\n6.818680 0.000000 0.000000\n-1.845882 7.839859 0.000000\n-0.127968 -1.152597 8.137570\nK H S N O\n6 4 4 2 14\ndirect\n0.313083 0.944558 0.240862 K\n0.686917 0.055442 0.759138 K\n0.801233 0.655597 0.936236 K\n0.198767 0.344403 0.063764 K\n0.331587 0.326084 0.576567 K\n0.668413 0.673916 0.423433 K\n0.099713 0.545204 0.339743 H\n0.900287 0.454796 0.660257 H\n0.219287 0.683489 0.480585 H\n0.780713 0.316511 0.519415 H\n0.150799 0.937853 0.722815 S\n0.849201 0.062147 0.277185 S\n0.319395 0.693272 0.854024 S\n0.680605 0.306728 0.145976 S\n0.248848 0.872779 0.877307 N\n0.751152 0.127221 0.122693 N\n0.959092 0.814172 0.662256 O\n0.040908 0.185828 0.337744 O\n0.113593 0.107085 0.790733 O\n0.886407 0.892915 0.209267 O\n0.295328 0.957663 0.588554 O\n0.704672 0.042337 0.411446 O\n0.145363 0.542465 0.802233 O\n0.854637 0.457535 0.197767 O\n0.478938 0.693689 0.732013 O\n0.521062 0.306311 0.267987 O\n0.399857 0.682130 0.019653 O\n0.600143 0.317870 0.980347 O\n0.236136 0.598460 0.388552 O\n0.763864 0.401540 0.611448 O\n",
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{
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{
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{
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"structure_string": "Na4 Co6 O8\n1.0\n3.137807 6.902188 0.000000\n-3.137807 6.902188 0.000000\n0.000000 1.690949 5.406655\nNa Co O\n4 6 8\ndirect\n0.761628 0.999929 0.975616 Na\n0.999929 0.761628 0.475616 Na\n0.000071 0.238372 0.524384 Na\n0.238372 0.000071 0.024384 Na\n0.438432 0.195429 0.573705 Co\n0.195429 0.438432 0.073705 Co\n0.804571 0.561568 0.926295 Co\n0.561568 0.804571 0.426295 Co\n0.482137 0.517863 0.750000 Co\n0.517863 0.482137 0.250000 Co\n0.672151 0.244968 0.544210 O\n0.244968 0.672151 0.044210 O\n0.137913 0.401831 0.769152 O\n0.598169 0.862087 0.730848 O\n0.401831 0.137913 0.269152 O\n0.862087 0.598169 0.230848 O\n0.755032 0.327849 0.955790 O\n0.327849 0.755032 0.455790 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Co-Na-O",
"density": 4.0667860598286225,
"density_atomic": 0.07686008131266589,
"volume": 234.19178971169984,
"volume_molar": 7.8351995693343115,
"formula_full": "Na4 Co6 O8",
"formula_reduced": "Na2Co3O4",
"formula_anonymous": "A2B3C4",
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"is_stable": null,
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"updated_at": "2021-11-28T01:37:56.736000Z",
"spacegroup": 15
},
{
"id": "mp-1176002",
"created_at": "2022-09-04T14:47:08.821744Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.039589 0.000000 0.000000\n-1.921373 7.451755 0.000000\n-1.325138 -1.530529 7.646990\nLi Mn Co O\n9 2 5 16\ndirect\n0.495313 0.745548 0.745369 Li\n0.012892 0.381788 0.132549 Li\n0.497708 0.992944 0.498794 Li\n0.984051 0.869996 0.617040 Li\n0.500624 0.499483 0.005415 Li\n0.997368 0.127784 0.377726 Li\n0.000268 0.619078 0.874234 Li\n0.507350 0.263177 0.251781 Li\n0.497216 0.622708 0.372385 Li\n0.000497 0.001941 0.999960 Mn\n0.502288 0.870810 0.129965 Mn\n0.000380 0.249855 0.748207 Co\n0.005658 0.504757 0.496696 Co\n0.504938 0.130300 0.872049 Co\n0.994079 0.743591 0.250684 Co\n0.496513 0.383007 0.616448 Co\n0.737140 0.766608 0.998913 O\n0.239392 0.381720 0.394099 O\n0.755430 0.013666 0.743771 O\n0.270018 0.887895 0.902056 O\n0.771090 0.516013 0.251128 O\n0.253265 0.137660 0.640306 O\n0.247614 0.643594 0.130865 O\n0.759794 0.274003 0.495149 O\n0.227895 0.728998 0.511150 O\n0.750239 0.359387 0.862487 O\n0.259262 0.976879 0.251635 O\n0.745330 0.868399 0.344338 O\n0.236284 0.482349 0.746911 O\n0.745191 0.109284 0.113485 O\n0.752714 0.608182 0.622053 O\n0.252198 0.238594 0.002352 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.180652456330652,
"density_atomic": 0.1114309335762727,
"volume": 287.1733994591054,
"volume_molar": 5.404370731470127,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"energy_per_atom": -6.5089489090625,
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"energy_uncorrected": -185.76836509,
"band_gap": 0.4161999999999999,
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"is_magnetic": true,
"total_magnetization": 10.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.948000Z",
"spacegroup": 1
},
{
"id": "mp-1094328",
"created_at": "2022-09-04T14:47:08.821476Z",
"structure_string": "Mg1 Ti3\n1.0\n0.000000 3.329896 3.329896\n3.329896 0.000000 3.329896\n3.329896 3.329896 0.000000\nMg Ti\n1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Ti",
"density": 3.775663731612014,
"density_atomic": 0.054167399526049174,
"volume": 73.84515474250144,
"volume_molar": 11.11764790758313,
"formula_full": "Mg1 Ti3",
"formula_reduced": "MgTi3",
"formula_anonymous": "AB3",
"energy": -24.40378976,
"energy_per_atom": -6.10094744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -24.40378976,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.4286249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.710000Z",
"spacegroup": 225
}
]
}