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{
"id": "mp-1077933",
"created_at": "2022-09-04T14:48:15.965087Z",
"structure_string": "Gd2 Cu4\n1.0\n-2.175086 3.505576 3.708498\n2.175086 -3.505576 3.708498\n2.175086 3.505576 -3.708498\nGd Cu\n2 4\ndirect\n0.712179 0.462179 0.250000 Gd\n0.287821 0.537821 0.750000 Gd\n0.885787 0.835001 0.050787 Cu\n0.114213 0.164999 0.949213 Cu\n0.715786 0.164999 0.550787 Cu\n0.284214 0.835001 0.449213 Cu\n",
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"formula_full": "Gd2 Cu4",
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},
{
"id": "mp-1073829",
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"structure_string": "Mg6 Si6\n1.0\n4.428700 0.000000 0.000000\n-1.897556 5.203686 0.000000\n-0.671399 -2.026708 9.629331\nMg Si\n6 6\ndirect\n0.622992 0.201929 0.143929 Mg\n0.055633 0.191018 0.670276 Mg\n0.236938 0.410838 0.377862 Mg\n0.944367 0.808982 0.329724 Mg\n0.763062 0.589162 0.622138 Mg\n0.377008 0.798071 0.856071 Mg\n0.314207 0.597728 0.136548 Si\n0.376747 0.858251 0.577927 Si\n0.685793 0.402272 0.863452 Si\n0.107356 0.206988 0.952117 Si\n0.892644 0.793012 0.047883 Si\n0.623253 0.141749 0.422073 Si\n",
"nsites": 12,
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"chemical_system": "Mg-Si",
"density": 2.3521739228437597,
"density_atomic": 0.05407515660381813,
"volume": 221.91336564992412,
"volume_molar": 11.136612703909933,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
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"spacegroup": 2
},
{
"id": "mp-1187005",
"created_at": "2022-09-04T14:48:31.336678Z",
"structure_string": "Si2 Ag6\n1.0\n2.961703 -5.129820 0.000000\n2.961703 5.129820 0.000000\n0.000000 0.000000 4.569080\nSi Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.170801 0.341602 0.250000 Ag\n0.658398 0.829199 0.250000 Ag\n0.170801 0.829199 0.250000 Ag\n0.829199 0.658398 0.750000 Ag\n0.341602 0.170801 0.750000 Ag\n0.829199 0.170801 0.750000 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Ag"
],
"chemical_system": "Ag-Si",
"density": 8.412727985054694,
"density_atomic": 0.05762190305510273,
"volume": 138.83609488478282,
"volume_molar": 10.451131324560976,
"formula_full": "Si2 Ag6",
"formula_reduced": "SiAg3",
"formula_anonymous": "AB3",
"energy": -26.30203555,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.292000Z",
"spacegroup": 194
},
{
"id": "mp-1198715",
"created_at": "2022-09-04T14:48:31.566827Z",
"structure_string": "Er42 Rh28\n1.0\n-5.568992 5.568992 12.523257\n5.568992 -5.568992 12.523257\n5.568992 5.568992 -12.523257\nEr Rh\n42 28\ndirect\n0.632126 0.504212 0.279131 Er\n0.225081 0.352995 0.720869 Er\n0.132126 0.852995 0.127913 Er\n0.725081 0.004212 0.872087 Er\n0.352995 0.632126 0.127913 Er\n0.504212 0.225081 0.872087 Er\n0.004212 0.132126 0.279131 Er\n0.852995 0.725081 0.720869 Er\n0.367874 0.495788 0.720869 Er\n0.774919 0.647005 0.279131 Er\n0.867874 0.147005 0.872087 Er\n0.274919 0.995788 0.127913 Er\n0.647005 0.367874 0.872087 Er\n0.495788 0.774919 0.127913 Er\n0.995788 0.867874 0.720869 Er\n0.147005 0.274919 0.279131 Er\n0.386273 0.516946 0.290152 Er\n0.226794 0.096121 0.709848 Er\n0.886273 0.596121 0.869327 Er\n0.726794 0.016946 0.130673 Er\n0.096121 0.386273 0.869327 Er\n0.516946 0.226794 0.130673 Er\n0.016946 0.886273 0.290152 Er\n0.596121 0.726794 0.709848 Er\n0.613727 0.483054 0.709848 Er\n0.773206 0.903879 0.290152 Er\n0.113727 0.403879 0.130673 Er\n0.273206 0.983054 0.869327 Er\n0.903879 0.613727 0.130673 Er\n0.483054 0.773206 0.869327 Er\n0.983054 0.113727 0.709848 Er\n0.403879 0.273206 0.290152 Er\n0.849622 0.349622 0.199244 Er\n0.150378 0.650378 0.800756 Er\n0.349622 0.150378 0.500000 Er\n0.650378 0.849622 0.500000 Er\n0.388071 0.888071 0.500000 Er\n0.888071 0.388071 0.500000 Er\n0.611929 0.111929 0.500000 Er\n0.111929 0.611929 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.750000 0.250000 0.500000 Er\n0.714728 0.214728 0.142079 Rh\n0.072649 0.572649 0.857921 Rh\n0.214728 0.072649 0.500000 Rh\n0.572649 0.714728 0.500000 Rh\n0.285272 0.785272 0.857921 Rh\n0.927351 0.427351 0.142079 Rh\n0.785272 0.927351 0.500000 Rh\n0.427351 0.285272 0.500000 Rh\n0.465865 0.965865 0.808417 Rh\n0.157448 0.657448 0.191583 Rh\n0.965865 0.157448 0.500000 Rh\n0.657448 0.465865 0.500000 Rh\n0.534135 0.034135 0.191583 Rh\n0.842552 0.342552 0.808417 Rh\n0.034135 0.842552 0.500000 Rh\n0.342552 0.534135 0.500000 Rh\n0.596746 0.096746 0.693493 Rh\n0.403254 0.903254 0.306507 Rh\n0.096746 0.403254 0.500000 Rh\n0.903254 0.596746 0.500000 Rh\n0.366456 0.366456 0.000000 Rh\n0.866456 0.866456 0.000000 Rh\n0.633544 0.633544 0.000000 Rh\n0.133544 0.133544 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.000000 Rh\n0.750000 0.750000 0.000000 Rh\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Er",
"Rh"
],
"chemical_system": "Er-Rh",
"density": 10.588321502409965,
"density_atomic": 0.045057549394338994,
"volume": 1553.5687346723469,
"volume_molar": 13.365442286474236,
"formula_full": "Er42 Rh28",
"formula_reduced": "Er3Rh2",
"formula_anonymous": "A2B3",
"energy": -454.5690618,
"energy_per_atom": -6.49384374,
"energy_above_hull": null,
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"energy_uncorrected": -454.5690618,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:40:03.290000Z",
"spacegroup": 140
},
{
"id": "mp-556062",
"created_at": "2022-09-04T14:48:15.777732Z",
"structure_string": "Na2 Nb8 Tl6 P4 O34\n1.0\n5.047113 -10.836757 0.000000\n5.047113 10.836757 0.000000\n0.000000 0.000000 7.491019\nNa Nb Tl P O\n2 8 6 4 34\ndirect\n0.632099 0.632099 0.000000 Na\n0.632099 0.632099 0.500000 Na\n0.038475 0.345789 0.499351 Nb\n0.146538 0.673020 0.750000 Nb\n0.038475 0.345789 0.000649 Nb\n0.001009 0.001009 0.500000 Nb\n0.345789 0.038475 0.999351 Nb\n0.001009 0.001009 0.000000 Nb\n0.345789 0.038475 0.500649 Nb\n0.673020 0.146538 0.250000 Nb\n0.965733 0.687800 0.250000 Tl\n0.317945 0.713819 0.250000 Tl\n0.713819 0.317945 0.750000 Tl\n0.310529 0.366773 0.250000 Tl\n0.366773 0.310529 0.750000 Tl\n0.687800 0.965733 0.750000 Tl\n0.581207 0.351328 0.250000 P\n0.862001 0.686745 0.750000 P\n0.351328 0.581207 0.750000 P\n0.686745 0.862001 0.250000 P\n0.416767 0.116625 0.750000 O\n0.513179 0.653915 0.750000 O\n0.776786 0.899479 0.423761 O\n0.190352 0.060163 0.958776 O\n0.529532 0.073925 0.062538 O\n0.190352 0.060163 0.541224 O\n0.944564 0.000551 0.750000 O\n0.485339 0.272586 0.079683 O\n0.529532 0.073925 0.437462 O\n0.776786 0.899479 0.076239 O\n0.991957 0.285787 0.750000 O\n0.116625 0.416767 0.250000 O\n0.073925 0.529532 0.937462 O\n0.840929 0.235981 0.068415 O\n0.000551 0.944564 0.250000 O\n0.272586 0.485339 0.579683 O\n0.550425 0.700528 0.250000 O\n0.060163 0.190352 0.458776 O\n0.899479 0.776786 0.576239 O\n0.899479 0.776786 0.923761 O\n0.639409 0.957443 0.250000 O\n0.335909 0.703600 0.750000 O\n0.700528 0.550425 0.750000 O\n0.285787 0.991957 0.250000 O\n0.235981 0.840929 0.931585 O\n0.060163 0.190352 0.041224 O\n0.653915 0.513179 0.250000 O\n0.485339 0.272586 0.420317 O\n0.235981 0.840929 0.568415 O\n0.840929 0.235981 0.431585 O\n0.073925 0.529532 0.562538 O\n0.957443 0.639409 0.750000 O\n0.272586 0.485339 0.920317 O\n0.703600 0.335909 0.250000 O\n",
"nsites": 54,
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"elements": [
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"Nb",
"Tl",
"P",
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],
"chemical_system": "Na-Nb-O-P-Tl",
"density": 5.437785456985239,
"density_atomic": 0.06589925460819912,
"volume": 819.4326373045404,
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"formula_full": "Na2 Nb8 Tl6 P4 O34",
"formula_reduced": "NaNb4Tl3P2O17",
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"energy": -431.41446215,
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"spacegroup": 40
},
{
"id": "mp-1246630",
"created_at": "2022-09-04T14:48:15.556994Z",
"structure_string": "Ca14 Pt2 N12\n1.0\n0.000000 -6.332550 0.000000\n-5.995189 -3.166275 -6.098367\n5.995189 -3.166275 -6.098367\nCa Pt N\n14 2 12\ndirect\n0.276170 0.952004 0.047996 Ca\n0.723830 0.047996 0.952004 Ca\n0.223830 0.452004 0.547996 Ca\n0.776170 0.547996 0.452004 Ca\n0.765509 0.151023 0.586652 Ca\n0.496815 0.586652 0.151023 Ca\n0.734491 0.913348 0.348977 Ca\n0.003185 0.348977 0.913348 Ca\n0.234491 0.848977 0.413348 Ca\n0.503185 0.413348 0.848977 Ca\n0.265509 0.086652 0.651023 Ca\n0.996815 0.651023 0.086652 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.002057 0.070863 0.316128 N\n0.610952 0.316128 0.070863 N\n0.497943 0.183872 0.429137 N\n0.889048 0.429137 0.183872 N\n0.997943 0.929137 0.683872 N\n0.389048 0.683872 0.929137 N\n0.502057 0.816128 0.570863 N\n0.110952 0.570863 0.816128 N\n0.890851 0.355926 0.644074 N\n0.109149 0.644074 0.355926 N\n0.609149 0.855926 0.144074 N\n0.390851 0.144074 0.855926 N\n",
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"elements": [
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],
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"density": 4.014081792306351,
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"volume": 463.04698289561304,
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"formula_full": "Ca14 Pt2 N12",
"formula_reduced": "Ca7PtN6",
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"energy": -161.09802854,
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},
{
"id": "mp-1176257",
"created_at": "2022-09-04T14:48:31.101832Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.997026 0.000000 0.000000\n-0.183867 5.003449 0.000000\n-0.531880 -1.027584 19.289564\nLi Mn Co O\n9 2 5 16\ndirect\n0.994266 0.379203 0.123419 Li\n0.489871 0.628294 0.381623 Li\n0.995688 0.882944 0.620516 Li\n0.498911 0.126315 0.872154 Li\n0.504128 0.870685 0.126306 Li\n0.003059 0.113302 0.383840 Li\n0.509792 0.373929 0.619821 Li\n0.002691 0.622345 0.873756 Li\n0.500555 0.999690 0.500596 Li\n0.000876 0.999907 0.999775 Mn\n0.497566 0.249605 0.251248 Mn\n0.000420 0.500212 0.500246 Co\n0.500963 0.750398 0.748790 Co\n0.501586 0.499755 0.999557 Co\n0.997167 0.749987 0.251571 Co\n0.000823 0.250762 0.747896 Co\n0.465613 0.198871 0.058560 O\n0.972192 0.442718 0.307340 O\n0.515464 0.667937 0.554243 O\n0.005633 0.944277 0.806761 O\n0.965829 0.689343 0.057391 O\n0.466525 0.938337 0.308861 O\n0.996857 0.225677 0.555765 O\n0.509103 0.441008 0.806641 O\n0.532618 0.561256 0.193568 O\n0.003717 0.776443 0.444323 O\n0.492381 0.057982 0.690250 O\n0.034217 0.311467 0.942580 O\n0.027064 0.052723 0.193054 O\n0.486224 0.331276 0.445543 O\n0.993761 0.560936 0.692359 O\n0.534439 0.802418 0.941647 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.150552153614366,
"density_atomic": 0.11062864138201839,
"volume": 289.25601544268164,
"volume_molar": 5.443563877101758,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.41913705,
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"updated_at": "2021-11-28T01:40:03.197000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"structure_string": "Li6 Mn2 V6 O16\n1.0\n-2.897639 5.227629 0.001084\n-2.908411 -1.612038 9.825149\n3.062545 5.117446 -0.082264\nLi Mn V O\n6 2 6 16\ndirect\n0.496415 0.000318 0.500694 Li\n0.999989 0.499366 0.503157 Li\n0.997093 0.000240 0.500118 Li\n0.503323 0.500085 0.495498 Li\n0.747729 0.251626 0.505443 Li\n0.252504 0.748638 0.495068 Li\n0.752543 0.749635 0.496554 Mn\n0.246958 0.250392 0.503674 Mn\n0.004250 0.500178 0.999935 V\n0.752161 0.751692 0.996505 V\n0.748264 0.248897 0.002656 V\n0.499342 0.999894 0.999762 V\n0.248136 0.248927 0.003523 V\n0.251914 0.750210 0.997361 V\n0.888334 0.371128 0.227193 O\n0.385549 0.871745 0.223503 O\n0.608329 0.128171 0.775774 O\n0.116347 0.628865 0.772749 O\n0.870693 0.859267 0.256650 O\n0.373747 0.359039 0.263771 O\n0.099035 0.637267 0.254893 O\n0.589517 0.131664 0.258500 O\n0.651729 0.635066 0.251999 O\n0.142326 0.139110 0.260454 O\n0.854528 0.865080 0.738442 O\n0.353037 0.360784 0.747227 O\n0.407166 0.864728 0.740989 O\n0.903385 0.366420 0.748288 O\n0.632864 0.641399 0.737810 O\n0.122817 0.140163 0.741756 O\n",
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{
"id": "mp-569349",
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"structure_string": "Rb16 Hg8 P8 Se40\n1.0\n18.064917 0.000000 0.000000\n0.000000 18.064917 0.000000\n0.000000 0.000000 7.376903\nRb Hg P Se\n16 8 8 40\ndirect\n0.147326 0.173495 0.021820 Rb\n0.411655 0.121319 0.985353 Rb\n0.647326 0.673495 0.478180 Rb\n0.621319 0.088345 0.485353 Rb\n0.826505 0.147326 0.978180 Rb\n0.088345 0.378681 0.514647 Rb\n0.352674 0.326505 0.478180 Rb\n0.588345 0.878681 0.985353 Rb\n0.878681 0.411655 0.014647 Rb\n0.378681 0.911655 0.485353 Rb\n0.673495 0.352674 0.521820 Rb\n0.911655 0.621319 0.514647 Rb\n0.852674 0.826505 0.021820 Rb\n0.121319 0.588345 0.014647 Rb\n0.173495 0.852674 0.978180 Rb\n0.326505 0.647326 0.521820 Rb\n0.130163 0.937790 0.474186 Hg\n0.869837 0.062210 0.474186 Hg\n0.562210 0.630163 0.974186 Hg\n0.437790 0.369837 0.974186 Hg\n0.630163 0.437790 0.025814 Hg\n0.937790 0.869837 0.525814 Hg\n0.369837 0.562210 0.025814 Hg\n0.062210 0.130163 0.525814 Hg\n0.731784 0.906084 0.518753 P\n0.268216 0.093916 0.518753 P\n0.093916 0.731784 0.481247 P\n0.406084 0.768216 0.018753 P\n0.768216 0.593916 0.981247 P\n0.231784 0.406084 0.981247 P\n0.593916 0.231784 0.018753 P\n0.906084 0.268216 0.481247 P\n0.266111 0.480298 0.211501 Se\n0.696396 0.304295 0.005252 Se\n0.803604 0.195705 0.494748 Se\n0.432729 0.489527 0.740059 Se\n0.989527 0.067271 0.240059 Se\n0.233889 0.019702 0.288499 Se\n0.489527 0.567271 0.259941 Se\n0.753841 0.537816 0.717809 Se\n0.371752 0.883769 0.972055 Se\n0.567271 0.510473 0.740059 Se\n0.116231 0.371752 0.027945 Se\n0.037816 0.746159 0.217809 Se\n0.519702 0.266111 0.788499 Se\n0.962184 0.253841 0.217809 Se\n0.019702 0.766111 0.711501 Se\n0.010473 0.932729 0.240059 Se\n0.067271 0.010473 0.759941 Se\n0.246159 0.462184 0.717809 Se\n0.804295 0.803604 0.505252 Se\n0.883769 0.628248 0.027945 Se\n0.128248 0.616231 0.527945 Se\n0.628248 0.116231 0.972055 Se\n0.537816 0.246159 0.282191 Se\n0.510473 0.432729 0.259941 Se\n0.480298 0.733889 0.788499 Se\n0.746159 0.962184 0.782191 Se\n0.253841 0.037816 0.782191 Se\n0.980298 0.233889 0.711501 Se\n0.196396 0.804295 0.494748 Se\n0.695705 0.696396 0.994748 Se\n0.462184 0.753841 0.282191 Se\n0.383769 0.128248 0.472055 Se\n0.195705 0.196396 0.505252 Se\n0.932729 0.989527 0.759941 Se\n0.616231 0.871752 0.472055 Se\n0.733889 0.519702 0.211501 Se\n0.303604 0.695705 0.005252 Se\n0.766111 0.980298 0.288499 Se\n0.871752 0.383769 0.527945 Se\n0.304295 0.303604 0.994748 Se\n",
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}