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{
"id": "mp-1190919",
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"structure_string": "Pu4 B16 Mo4\n1.0\n0.000000 0.000000 3.630967\n6.013214 0.000000 0.000000\n0.000000 11.686053 0.000000\nPu B Mo\n4 16 4\ndirect\n0.000000 0.625243 0.349365 Pu\n0.000000 0.374757 0.650635 Pu\n0.000000 0.125243 0.150635 Pu\n0.000000 0.874757 0.849365 Pu\n0.500000 0.785717 0.187064 B\n0.500000 0.214283 0.812936 B\n0.500000 0.285717 0.312936 B\n0.500000 0.714283 0.687064 B\n0.500000 0.866702 0.032964 B\n0.500000 0.133298 0.967036 B\n0.500000 0.366702 0.467036 B\n0.500000 0.633298 0.532964 B\n0.500000 0.883901 0.453054 B\n0.500000 0.116099 0.546946 B\n0.500000 0.383901 0.046946 B\n0.500000 0.616099 0.953054 B\n0.500000 0.972532 0.307577 B\n0.500000 0.027468 0.692423 B\n0.500000 0.472532 0.192423 B\n0.500000 0.527468 0.807577 B\n0.000000 0.631113 0.085530 Mo\n0.000000 0.368887 0.914470 Mo\n0.000000 0.131113 0.414470 Mo\n0.000000 0.868887 0.585530 Mo\n",
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{
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"spacegroup": 225
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{
"id": "mp-646507",
"created_at": "2022-09-04T14:39:42.812481Z",
"structure_string": "Hf4 Ni4 Sn2\n1.0\n7.062145 0.000000 0.000000\n0.000000 7.062145 0.000000\n0.000000 0.000000 3.389801\nHf Ni Sn\n4 4 2\ndirect\n0.667089 0.167089 0.500000 Hf\n0.332911 0.832911 0.500000 Hf\n0.832911 0.667089 0.500000 Hf\n0.167089 0.332911 0.500000 Hf\n0.625404 0.874596 0.000000 Ni\n0.125404 0.625404 0.000000 Ni\n0.874596 0.374596 0.000000 Ni\n0.374596 0.125404 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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"density": 11.650446362454595,
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"volume": 169.06256897896654,
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"formula_full": "Hf4 Ni4 Sn2",
"formula_reduced": "Hf2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -76.62444779,
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},
{
"id": "mp-27141",
"created_at": "2022-09-04T14:39:42.814721Z",
"structure_string": "P8 H32 O36\n1.0\n13.055731 0.000000 0.000000\n0.000000 7.535413 0.000000\n0.000000 2.688960 7.522699\nP H O\n8 32 36\ndirect\n0.364232 0.360073 0.079217 P\n0.864232 0.639927 0.420783 P\n0.635768 0.639927 0.920783 P\n0.135768 0.360073 0.579217 P\n0.102805 0.745651 0.947196 P\n0.602805 0.254349 0.552804 P\n0.897195 0.254349 0.052804 P\n0.397195 0.745651 0.447196 P\n0.407927 0.871022 0.910151 H\n0.907927 0.128978 0.589849 H\n0.592073 0.128978 0.089849 H\n0.092073 0.871022 0.410151 H\n0.300338 0.399167 0.583359 H\n0.800338 0.600833 0.916641 H\n0.699662 0.600833 0.416641 H\n0.199662 0.399167 0.083359 H\n0.371191 0.552116 0.792693 H\n0.871191 0.447884 0.707307 H\n0.628809 0.447884 0.207307 H\n0.128809 0.552116 0.292693 H\n0.398056 0.121581 0.976885 H\n0.898056 0.878419 0.523115 H\n0.601944 0.878419 0.023115 H\n0.101944 0.121581 0.476885 H\n0.119372 0.044485 0.241507 H\n0.619372 0.955515 0.258493 H\n0.880628 0.955515 0.758493 H\n0.380628 0.044485 0.741507 H\n0.261001 0.933429 0.414403 H\n0.761001 0.066571 0.085597 H\n0.738999 0.066571 0.585597 H\n0.238999 0.933429 0.914403 H\n0.391089 0.593538 0.253690 H\n0.891089 0.406462 0.246310 H\n0.608911 0.406462 0.746310 H\n0.108911 0.593538 0.753690 H\n0.452394 0.266349 0.419806 H\n0.952394 0.733651 0.080194 H\n0.547606 0.733651 0.580194 H\n0.047606 0.266349 0.919806 H\n0.750337 0.706831 0.912493 O\n0.488053 0.198608 0.538574 O\n0.011947 0.198608 0.038574 O\n0.511947 0.801392 0.461426 O\n0.098924 0.394740 0.745030 O\n0.598924 0.605260 0.754970 O\n0.135977 0.983361 0.368096 O\n0.401076 0.394740 0.245030 O\n0.071164 0.198918 0.547148 O\n0.571164 0.801082 0.952852 O\n0.928836 0.801082 0.452852 O\n0.428836 0.198918 0.047147 O\n0.124139 0.551221 0.421854 O\n0.624139 0.448779 0.078146 O\n0.875861 0.448779 0.578146 O\n0.375861 0.551221 0.921854 O\n0.250337 0.293169 0.587507 O\n0.988053 0.801392 0.961426 O\n0.749663 0.706831 0.412493 O\n0.249663 0.293169 0.087507 O\n0.119447 0.726899 0.760231 O\n0.619447 0.273101 0.739769 O\n0.880553 0.273101 0.239769 O\n0.380553 0.726899 0.260231 O\n0.164193 0.924447 0.947056 O\n0.664193 0.075553 0.552944 O\n0.835807 0.075553 0.052944 O\n0.335807 0.924447 0.447056 O\n0.131986 0.566393 0.097484 O\n0.631986 0.433607 0.402516 O\n0.868014 0.433607 0.902516 O\n0.368014 0.566393 0.597484 O\n0.364023 0.983361 0.868096 O\n0.864023 0.016639 0.631904 O\n0.635977 0.016639 0.131904 O\n0.901076 0.605260 0.254970 O\n",
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],
"chemical_system": "H-O-P",
"density": 1.9206683398393591,
"density_atomic": 0.10269082758206152,
"volume": 740.0855732637606,
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"formula_full": "P8 H32 O36",
"formula_reduced": "P2H8O9",
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"energy": -465.59658741,
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{
"id": "mp-9145",
"created_at": "2022-09-04T14:39:34.637491Z",
"structure_string": "Rb4 Sn2 Se6\n1.0\n7.321056 0.000000 0.000000\n3.266784 7.403626 0.000000\n2.884031 1.352395 8.616811\nRb Sn Se\n4 2 6\ndirect\n0.653335 0.462057 0.685788 Rb\n0.346665 0.537943 0.314212 Rb\n0.902977 0.798126 0.881830 Rb\n0.097023 0.201874 0.118170 Rb\n0.638744 0.938547 0.312742 Sn\n0.361256 0.061453 0.687258 Sn\n0.266076 0.961313 0.476068 Se\n0.733924 0.038687 0.523932 Se\n0.373326 0.816789 0.920327 Se\n0.626674 0.183211 0.079673 Se\n0.162659 0.389731 0.719035 Se\n0.837341 0.610269 0.280965 Se\n",
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],
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"density_atomic": 0.025693098271231812,
"volume": 467.05149660507175,
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"formula_full": "Rb4 Sn2 Se6",
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},
{
"id": "mp-1096493",
"created_at": "2022-09-04T14:39:43.250122Z",
"structure_string": "Ga1 Ni1 Pt2\n1.0\n-4.610682 5.200450 6.446816\n4.610682 -5.200450 6.446816\n4.610682 5.200450 -6.446816\nGa Ni Pt\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ni\n0.000000 0.249466 0.249466 Pt\n0.000000 0.750534 0.750534 Pt\n",
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{
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"structure_string": "Ce4 Ni6 Ge10\n1.0\n-2.970264 4.871627 5.867311\n2.970264 -4.871627 5.867311\n2.970264 4.871627 -5.867311\nCe Ni Ge\n4 6 10\ndirect\n0.635142 0.368316 0.266826 Ce\n0.364858 0.631684 0.733174 Ce\n0.101490 0.868316 0.233174 Ce\n0.898510 0.131684 0.766826 Ce\n0.247838 0.138098 0.109740 Ni\n0.752162 0.861902 0.890260 Ni\n0.028357 0.638098 0.390260 Ni\n0.971643 0.361902 0.609740 Ni\n0.500000 0.250000 0.750000 Ni\n0.500000 0.750000 0.250000 Ni\n0.269007 0.519007 0.250000 Ge\n0.730993 0.480993 0.750000 Ge\n0.730993 0.980993 0.250000 Ge\n0.269007 0.019007 0.750000 Ge\n0.444908 0.100871 0.344036 Ge\n0.555092 0.899129 0.655964 Ge\n0.756835 0.600871 0.155964 Ge\n0.243165 0.399129 0.844036 Ge\n0.000000 0.250000 0.250000 Ge\n0.000000 0.750000 0.750000 Ge\n",
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{
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"structure_string": "Mg14 Cr1 Ni1\n1.0\n6.243362 -0.006009 0.000000\n-3.126885 5.415923 0.000000\n0.000000 0.000000 9.885356\nMg Cr Ni\n14 1 1\ndirect\n0.168876 0.334437 0.625000 Mg\n0.170405 0.835202 0.625000 Mg\n0.672431 0.339842 0.125000 Mg\n0.664580 0.331263 0.625000 Mg\n0.672431 0.832587 0.125000 Mg\n0.664580 0.833316 0.625000 Mg\n0.324089 0.166091 0.358004 Mg\n0.324089 0.166091 0.891996 Mg\n0.324089 0.657999 0.358004 Mg\n0.324089 0.657999 0.891996 Mg\n0.843500 0.171750 0.364493 Mg\n0.843500 0.171750 0.885507 Mg\n0.838790 0.669395 0.374056 Mg\n0.838790 0.669395 0.875944 Mg\n0.161848 0.830923 0.125000 Cr\n0.163917 0.331958 0.125000 Ni\n",
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{
"id": "mp-1019612",
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"structure_string": "Cs16 Zn4 O12\n1.0\n19.214643 0.000000 0.000000\n0.000000 7.152475 0.000000\n0.000000 3.209778 6.530405\nCs Zn O\n16 4 12\ndirect\n0.075933 0.349828 0.149722 Cs\n0.575933 0.150172 0.850278 Cs\n0.924067 0.650172 0.850278 Cs\n0.424067 0.849828 0.149722 Cs\n0.693447 0.325410 0.216679 Cs\n0.193447 0.174590 0.783321 Cs\n0.306553 0.674590 0.783321 Cs\n0.806553 0.825410 0.216679 Cs\n0.500586 0.291218 0.290093 Cs\n0.000586 0.208782 0.709907 Cs\n0.499414 0.708782 0.709907 Cs\n0.999414 0.791218 0.290093 Cs\n0.806396 0.282934 0.666714 Cs\n0.306396 0.217066 0.333286 Cs\n0.193604 0.717066 0.333286 Cs\n0.693604 0.782934 0.666714 Cs\n0.883026 0.212195 0.286355 Zn\n0.383026 0.287805 0.713645 Zn\n0.116974 0.787805 0.713645 Zn\n0.616974 0.712195 0.286355 Zn\n0.907408 0.188963 0.039512 O\n0.407408 0.311037 0.960488 O\n0.092592 0.811037 0.960488 O\n0.592592 0.688963 0.039512 O\n0.901977 0.466727 0.309703 O\n0.401977 0.033273 0.690297 O\n0.098023 0.533273 0.690297 O\n0.598023 0.966727 0.309703 O\n0.665328 0.484500 0.505841 O\n0.165328 0.015500 0.494159 O\n0.334672 0.515500 0.494159 O\n0.834672 0.984500 0.505841 O\n",
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{
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"structure_string": "Ca3 Bi1 Sb1\n1.0\n5.860000 0.000000 0.000000\n0.000000 5.860000 0.000000\n0.000000 0.000000 5.860000\nCa Bi Sb\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Sb\n",
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{
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"created_at": "2022-09-04T14:39:42.841301Z",
"structure_string": "Dy8 Ti8 O28\n1.0\n5.352460 0.000000 0.000000\n0.000000 7.545854 0.000000\n0.000000 1.912283 13.072656\nDy Ti O\n8 8 28\ndirect\n0.773544 0.766593 0.922932 Dy\n0.360770 0.857809 0.562988 Dy\n0.247516 0.714488 0.133755 Dy\n0.780037 0.645652 0.384199 Dy\n0.280037 0.354348 0.615801 Dy\n0.747516 0.285512 0.866245 Dy\n0.860770 0.142191 0.437012 Dy\n0.273544 0.233407 0.077068 Dy\n0.284672 0.930447 0.320649 Ti\n0.769926 0.969261 0.121441 Ti\n0.795098 0.589817 0.672276 Ti\n0.268103 0.529739 0.875306 Ti\n0.768103 0.470261 0.124694 Ti\n0.295098 0.410183 0.327724 Ti\n0.269926 0.030739 0.878559 Ti\n0.784672 0.069553 0.679351 Ti\n0.433915 0.988587 0.179007 O\n0.563088 0.927410 0.407650 O\n0.671979 0.827369 0.686701 O\n0.349927 0.779186 0.882474 O\n0.067238 0.861499 0.430685 O\n0.041023 0.939483 0.025062 O\n0.952835 0.869848 0.232594 O\n0.095431 0.635057 0.616003 O\n0.932435 0.576114 0.822271 O\n0.379814 0.672773 0.305844 O\n0.651451 0.728173 0.088555 O\n0.587960 0.587982 0.553758 O\n0.538913 0.452936 0.973705 O\n0.452666 0.484459 0.765104 O\n0.952666 0.515541 0.234896 O\n0.038913 0.547064 0.026295 O\n0.087960 0.412018 0.446242 O\n0.151451 0.271827 0.911444 O\n0.879814 0.327227 0.694156 O\n0.432435 0.423886 0.177729 O\n0.595431 0.364943 0.383997 O\n0.452835 0.130152 0.767406 O\n0.541023 0.060517 0.974938 O\n0.567238 0.138501 0.569315 O\n0.849927 0.220814 0.117526 O\n0.171979 0.172631 0.313299 O\n0.063088 0.072590 0.592350 O\n0.933915 0.011413 0.820993 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.70178387764306,
"density_atomic": 0.0833349184803133,
"volume": 527.9899566997763,
"volume_molar": 7.226431452528086,
"formula_full": "Dy8 Ti8 O28",
"formula_reduced": "Dy2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -405.35435063000006,
"energy_per_atom": -9.212598877954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.11835063,
"band_gap": 2.7747,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.173000Z",
"spacegroup": 4
},
{
"id": "mp-568902",
"created_at": "2022-09-04T14:39:46.262786Z",
"structure_string": "Yb1 Co2 Ge2\n1.0\n-1.976062 1.976062 5.131963\n1.976062 -1.976062 5.131963\n1.976062 1.976062 -5.131963\nYb Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.370617 0.370617 0.000000 Ge\n0.629383 0.629383 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Yb",
"density": 9.036007166212864,
"density_atomic": 0.06237712630385789,
"volume": 80.15758814606951,
"volume_molar": 9.654405575954762,
"formula_full": "Yb1 Co2 Ge2",
"formula_reduced": "Yb(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -27.75044594,
"energy_per_atom": -5.550089187999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.75044594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.207000Z",
"spacegroup": 139
}
]
}