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{
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{
"id": "mp-1104211",
"created_at": "2022-09-04T14:47:18.480912Z",
"structure_string": "Ba2 Pd2 O10\n1.0\n5.253222 0.000000 0.000000\n0.000000 6.133832 0.000000\n-0.346087 0.000000 7.137927\nBa Pd O\n2 2 10\ndirect\n0.500000 0.485438 0.000000 Ba\n0.000000 0.556010 0.500000 Ba\n0.753461 0.022602 0.249527 Pd\n0.246539 0.022602 0.750473 Pd\n0.101200 0.294364 0.797881 O\n0.898800 0.294364 0.202119 O\n0.392890 0.750072 0.703734 O\n0.607110 0.750072 0.296266 O\n0.437072 0.191092 0.337761 O\n0.562928 0.191092 0.662239 O\n0.068287 0.852227 0.160854 O\n0.931713 0.852227 0.839146 O\n0.000000 0.719483 0.000000 O\n0.500000 0.323555 0.500000 O\n",
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"spacegroup": 13
},
{
"id": "mp-1186516",
"created_at": "2022-09-04T14:47:18.355210Z",
"structure_string": "Pm3 Ho1\n1.0\n-2.556271 2.556271 5.161566\n2.556271 -2.556271 5.161566\n2.556271 2.556271 -5.161566\nPm Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Ho\n",
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"formula_full": "Pm3 Ho1",
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"updated_at": "2021-11-28T01:38:02.486000Z",
"spacegroup": 139
},
{
"id": "mp-734814",
"created_at": "2022-09-04T14:47:18.361429Z",
"structure_string": "Na2 Al2 Si6 O16\n1.0\n7.251890 0.000000 0.000000\n-1.393422 7.413455 0.000000\n-2.296789 -3.765209 6.468697\nNa Al Si O\n2 2 6 16\ndirect\n0.374718 0.236810 0.739236 Na\n0.625282 0.763190 0.260764 Na\n0.151327 0.522622 0.819621 Al\n0.848673 0.477378 0.180379 Al\n0.411562 0.463625 0.175766 Si\n0.588438 0.536375 0.824234 Si\n0.293880 0.029089 0.193734 Si\n0.706120 0.970911 0.806266 Si\n0.774446 0.332172 0.432187 Si\n0.225554 0.667828 0.567813 Si\n0.307562 0.405040 0.861865 O\n0.692438 0.594960 0.138135 O\n0.909629 0.592184 0.404159 O\n0.090371 0.407816 0.595841 O\n0.662318 0.156197 0.072611 O\n0.337682 0.843803 0.927389 O\n0.089238 0.375399 0.327389 O\n0.910762 0.624601 0.672611 O\n0.372209 0.930684 0.678870 O\n0.627791 0.069316 0.321130 O\n0.200318 0.104752 0.281702 O\n0.799682 0.895248 0.718298 O\n0.240035 0.534420 0.685307 O\n0.759965 0.465580 0.314693 O\n0.670173 0.789547 0.948631 O\n0.329827 0.210453 0.051369 O\n",
"nsites": 26,
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
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"density_atomic": 0.07476264806274477,
"volume": 347.767243051362,
"volume_molar": 8.055012651432438,
"formula_full": "Na2 Al2 Si6 O16",
"formula_reduced": "NaAlSi3O8",
"formula_anonymous": "ABC3D8",
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"energy_uncorrected": -93.49155702,
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"updated_at": "2021-11-28T01:38:07.298000Z",
"spacegroup": 2
},
{
"id": "mp-1225469",
"created_at": "2022-09-04T14:47:18.370693Z",
"structure_string": "Dy5 P12 Ir19\n1.0\n6.361468 -11.018386 0.000000\n6.361468 11.018386 0.000000\n0.000000 0.000000 3.979172\nDy P Ir\n5 12 19\ndirect\n0.333333 0.666667 0.500000 Dy\n0.666667 0.333333 0.500000 Dy\n0.000000 0.814825 0.000000 Dy\n0.185175 0.185175 0.000000 Dy\n0.814825 0.000000 0.000000 Dy\n0.000000 0.642154 0.500000 P\n0.357846 0.357846 0.500000 P\n0.642154 0.000000 0.500000 P\n0.517303 0.688518 0.000000 P\n0.311482 0.828785 0.000000 P\n0.171215 0.482697 0.000000 P\n0.482697 0.171215 0.000000 P\n0.688518 0.517303 0.000000 P\n0.828785 0.311482 0.000000 P\n0.000000 0.177963 0.500000 P\n0.822037 0.822037 0.500000 P\n0.177963 0.000000 0.500000 P\n0.506076 0.867164 0.000000 Ir\n0.132836 0.638913 0.000000 Ir\n0.361087 0.493924 0.000000 Ir\n0.493924 0.361087 0.000000 Ir\n0.867164 0.506076 0.000000 Ir\n0.638913 0.132836 0.000000 Ir\n0.000000 0.462688 0.500000 Ir\n0.537312 0.537312 0.500000 Ir\n0.462688 0.000000 0.500000 Ir\n0.000000 0.284428 0.000000 Ir\n0.715572 0.715572 0.000000 Ir\n0.284428 0.000000 0.000000 Ir\n0.624637 0.805650 0.500000 Ir\n0.194350 0.818987 0.500000 Ir\n0.181013 0.375363 0.500000 Ir\n0.375363 0.181013 0.500000 Ir\n0.805650 0.624637 0.500000 Ir\n0.818987 0.194350 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 36,
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"elements": [
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"P",
"Ir"
],
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"density": 14.39676860098344,
"density_atomic": 0.06453635955981285,
"volume": 557.8250810170798,
"volume_molar": 9.331392103731275,
"formula_full": "Dy5 P12 Ir19",
"formula_reduced": "Dy5P12Ir19",
"formula_anonymous": "A5B12C19",
"energy": -284.97520691,
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"updated_at": "2021-11-28T01:38:00.337000Z",
"spacegroup": 189
},
{
"id": "mp-647520",
"created_at": "2022-09-04T14:47:18.415766Z",
"structure_string": "Sb4 Pb4 O14\n1.0\n0.000000 5.428005 5.428005\n5.428005 0.000000 5.428005\n5.428005 5.428005 0.000000\nSb Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.625000 0.125000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.625000 0.625000 0.625000 Pb\n0.057699 0.442301 0.057699 O\n0.057699 0.442301 0.442301 O\n0.807699 0.192301 0.807699 O\n0.807699 0.192301 0.192301 O\n0.192301 0.807699 0.192301 O\n0.750000 0.750000 0.750000 O\n0.192301 0.192301 0.807699 O\n0.442301 0.057699 0.057699 O\n0.442301 0.057699 0.442301 O\n0.192301 0.807699 0.807699 O\n0.057699 0.057699 0.442301 O\n0.500000 0.500000 0.500000 O\n0.442301 0.442301 0.057699 O\n0.807699 0.807699 0.192301 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "O-Pb-Sb",
"density": 7.994137475059247,
"density_atomic": 0.06878155151622817,
"volume": 319.85320940033415,
"volume_molar": 8.755459316120762,
"formula_full": "Sb4 Pb4 O14",
"formula_reduced": "Sb2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -138.83031576,
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"updated_at": "2021-11-28T01:38:00.399000Z",
"spacegroup": 227
},
{
"id": "mp-1198533",
"created_at": "2022-09-04T14:47:18.417119Z",
"structure_string": "Co4 H48 C4 N20 O24\n1.0\n7.979704 0.000000 0.000000\n0.000000 6.982739 0.000000\n-1.751198 0.000000 17.862726\nCo H C N O\n4 48 4 20 24\ndirect\n0.737681 0.608181 0.414776 Co\n0.262319 0.108181 0.085224 Co\n0.262319 0.391819 0.585224 Co\n0.737681 0.891819 0.914776 Co\n0.711574 0.381288 0.304332 H\n0.288426 0.881288 0.195668 H\n0.288426 0.618712 0.695668 H\n0.711574 0.118712 0.804332 H\n0.649398 0.594429 0.274307 H\n0.350602 0.094429 0.225693 H\n0.350602 0.405571 0.725693 H\n0.649398 0.905571 0.774307 H\n0.852426 0.545936 0.289572 H\n0.147574 0.045936 0.210428 H\n0.147574 0.454064 0.710428 H\n0.852426 0.954064 0.789572 H\n0.461594 0.771529 0.422442 H\n0.538406 0.271529 0.077558 H\n0.538406 0.228471 0.577558 H\n0.461594 0.728471 0.922442 H\n0.600234 0.934317 0.402036 H\n0.399766 0.434317 0.097964 H\n0.399766 0.065683 0.597964 H\n0.600234 0.565683 0.902036 H\n0.506753 0.790387 0.336118 H\n0.493247 0.290387 0.163882 H\n0.493247 0.209613 0.663882 H\n0.506753 0.709613 0.836118 H\n0.907198 0.914163 0.430601 H\n0.092802 0.414163 0.069399 H\n0.092802 0.085837 0.569399 H\n0.907198 0.585837 0.930601 H\n0.032019 0.728113 0.418007 H\n0.967981 0.228113 0.081993 H\n0.967981 0.271887 0.581993 H\n0.032019 0.771887 0.918007 H\n0.921143 0.828333 0.345330 H\n0.078857 0.328333 0.154670 H\n0.078857 0.171667 0.654670 H\n0.921143 0.671667 0.845330 H\n0.747460 0.835487 0.524517 H\n0.252540 0.335487 0.975483 H\n0.252540 0.164513 0.475483 H\n0.747460 0.664513 0.024517 H\n0.638788 0.641766 0.542857 H\n0.361212 0.141766 0.957143 H\n0.361212 0.358234 0.457143 H\n0.638788 0.858234 0.042857 H\n0.850556 0.635315 0.549280 H\n0.149444 0.135315 0.950720 H\n0.149444 0.364685 0.450720 H\n0.850556 0.864685 0.049280 H\n0.730943 0.286727 0.453192 C\n0.269057 0.786727 0.046808 C\n0.269057 0.713273 0.546808 C\n0.730943 0.213273 0.953192 C\n0.737571 0.524395 0.309275 N\n0.262429 0.024395 0.190725 N\n0.262429 0.475605 0.690725 N\n0.737571 0.975605 0.809275 N\n0.558179 0.797221 0.390297 N\n0.441821 0.297221 0.109703 N\n0.441821 0.202779 0.609703 N\n0.558179 0.702779 0.890297 N\n0.919118 0.790650 0.400642 N\n0.080882 0.290650 0.099358 N\n0.080882 0.209350 0.599358 N\n0.919118 0.709350 0.900642 N\n0.744236 0.689212 0.519881 N\n0.255764 0.189212 0.980119 N\n0.255764 0.310788 0.480119 N\n0.744236 0.810788 0.019881 N\n0.768759 0.022686 0.216503 N\n0.231241 0.522686 0.283497 N\n0.231241 0.977314 0.783497 N\n0.768759 0.477314 0.716503 N\n0.595954 0.392906 0.434361 O\n0.404046 0.892906 0.065639 O\n0.404046 0.607094 0.565639 O\n0.595954 0.107094 0.934361 O\n0.870130 0.383776 0.445555 O\n0.129870 0.883776 0.054445 O\n0.129870 0.616224 0.554445 O\n0.870130 0.116224 0.945555 O\n0.726535 0.116847 0.475692 O\n0.273465 0.616847 0.024308 O\n0.273465 0.883153 0.524308 O\n0.726535 0.383153 0.975692 O\n0.651950 0.061138 0.258195 O\n0.348050 0.561138 0.241805 O\n0.348050 0.938862 0.741805 O\n0.651950 0.438862 0.758195 O\n0.872317 0.888171 0.234571 O\n0.127683 0.388171 0.265429 O\n0.127683 0.111829 0.765429 O\n0.872317 0.611829 0.734571 O\n0.780927 0.118135 0.157546 O\n0.219073 0.618135 0.342454 O\n0.219073 0.881865 0.842454 O\n0.780927 0.381865 0.657546 O\n",
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"elements": [
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"volume": 995.3144925193496,
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"formula_full": "Co4 H48 C4 N20 O24",
"formula_reduced": "CoH12CN5O6",
"formula_anonymous": "ABC5D6E12",
"energy": -596.83454253,
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"spacegroup": 14
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{
"id": "mp-505166",
"created_at": "2022-09-04T14:47:18.431334Z",
"structure_string": "Er1 Cu1 W2 O8\n1.0\n5.139625 0.000000 0.000000\n-2.503404 5.518444 0.000000\n-0.152839 -2.233827 5.657215\nEr Cu W O\n1 1 2 8\ndirect\n0.000000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.748140 0.009841 0.328357 W\n0.251860 0.990159 0.671643 W\n0.478093 0.755681 0.070568 O\n0.980052 0.243540 0.206206 O\n0.459029 0.795579 0.524890 O\n0.025762 0.192473 0.668204 O\n0.019948 0.756460 0.793794 O\n0.521907 0.244319 0.929432 O\n0.540971 0.204421 0.475110 O\n0.974238 0.807527 0.331796 O\n",
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"formula_full": "Er1 Cu1 W2 O8",
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{
"id": "mp-1040892",
"created_at": "2022-09-04T14:47:18.363630Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n8.515053 0.000000 0.000000\n0.000000 8.515053 0.000000\n0.000000 0.000000 5.017222\nTi Zn O\n8 2 18\ndirect\n0.088959 0.780275 0.623339 Ti\n0.219725 0.088959 0.376661 Ti\n0.719725 0.588959 0.623339 Ti\n0.588959 0.280275 0.376661 Ti\n0.911041 0.219725 0.623339 Ti\n0.280275 0.411041 0.623339 Ti\n0.411041 0.719725 0.376661 Ti\n0.780275 0.911041 0.376661 Ti\n0.000000 0.500000 0.035104 Zn\n0.500000 0.000000 0.964896 Zn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.727450 0.933844 0.050893 O\n0.433844 0.772550 0.050893 O\n0.566156 0.227450 0.050893 O\n0.272550 0.066156 0.050893 O\n0.772550 0.566156 0.949107 O\n0.066156 0.727450 0.949107 O\n0.933844 0.272550 0.949107 O\n0.227450 0.433844 0.949107 O\n0.107423 0.290240 0.474920 O\n0.790240 0.392577 0.474920 O\n0.209760 0.607423 0.474920 O\n0.892577 0.709760 0.474920 O\n0.607423 0.790240 0.525080 O\n0.709760 0.107423 0.525080 O\n0.290240 0.892577 0.525080 O\n0.392577 0.209760 0.525080 O\n",
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{
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}