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{
"id": "mp-11253",
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{
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"formula_full": "Mn10 O15 F5",
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{
"id": "mp-1104660",
"created_at": "2022-09-04T14:47:24.026974Z",
"structure_string": "Bi2 Pd4 O8\n1.0\n5.758844 -0.027624 -0.591119\n-2.535714 5.013774 -2.563505\n0.010387 -0.041140 6.518447\nBi Pd O\n2 4 8\ndirect\n0.859149 0.239971 0.649364 Bi\n0.140851 0.760029 0.350636 Bi\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.644354 0.396170 0.228319 O\n0.355646 0.603830 0.771681 O\n0.838244 0.860150 0.645641 O\n0.161756 0.139850 0.354359 O\n0.519019 0.873624 0.246676 O\n0.480981 0.126376 0.753324 O\n0.876723 0.645488 0.988910 O\n0.123277 0.354512 0.011090 O\n",
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"formula_full": "Bi2 Pd4 O8",
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{
"id": "mp-850883",
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"structure_string": "Fe8 O10 F6\n1.0\n3.014532 9.591710 0.000000\n-3.014532 9.591710 0.000000\n0.000000 0.487832 4.761911\nFe O F\n8 10 6\ndirect\n0.885109 0.885109 0.537454 Fe\n0.622908 0.622908 0.490659 Fe\n0.132967 0.132967 0.533249 Fe\n0.372784 0.372784 0.495091 Fe\n0.491456 0.002143 0.986825 Fe\n0.240649 0.755257 0.992360 Fe\n0.002143 0.491456 0.986825 Fe\n0.755257 0.240649 0.992360 Fe\n0.954845 0.954845 0.813439 O\n0.202403 0.202403 0.812041 O\n0.574103 0.079979 0.695816 O\n0.815718 0.337449 0.694699 O\n0.079979 0.574103 0.695816 O\n0.337449 0.815718 0.694699 O\n0.913639 0.432076 0.303304 O\n0.432076 0.913639 0.303304 O\n0.182170 0.666458 0.308995 O\n0.666458 0.182170 0.308995 O\n0.451229 0.451229 0.809855 F\n0.701151 0.701151 0.798972 F\n0.546473 0.546473 0.188800 F\n0.296709 0.296709 0.194457 F\n0.048521 0.048521 0.189637 F\n0.794336 0.794336 0.172118 F\n",
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{
"id": "mp-776637",
"created_at": "2022-09-04T14:47:23.845961Z",
"structure_string": "Li12 P12 W8 O48\n1.0\n8.998628 0.000000 0.000000\n0.000000 8.931941 0.000000\n0.000000 8.895409 12.546940\nLi P W O\n12 12 8 48\ndirect\n0.909505 0.383062 0.694265 Li\n0.297741 0.320151 0.758973 Li\n0.223822 0.027493 0.177770 Li\n0.723822 0.972507 0.322230 Li\n0.797741 0.679849 0.741027 Li\n0.409505 0.616938 0.805735 Li\n0.590495 0.383062 0.194265 Li\n0.202259 0.320151 0.258973 Li\n0.276178 0.027493 0.677770 Li\n0.776178 0.972507 0.822230 Li\n0.702259 0.679849 0.241027 Li\n0.090495 0.616938 0.305735 Li\n0.751388 0.548689 0.491125 P\n0.614397 0.253623 0.848115 P\n0.897567 0.951741 0.150558 P\n0.114397 0.746377 0.651885 P\n0.397567 0.048259 0.349442 P\n0.251388 0.451311 0.008875 P\n0.748612 0.548689 0.991125 P\n0.602433 0.951741 0.650558 P\n0.885603 0.253623 0.348115 P\n0.102433 0.048259 0.849442 P\n0.385603 0.746377 0.151885 P\n0.248612 0.451311 0.508875 P\n0.463855 0.636213 0.611898 W\n0.963855 0.363787 0.888102 W\n0.036145 0.636213 0.111898 W\n0.536145 0.363787 0.388102 W\n0.542534 0.136712 0.111112 W\n0.042534 0.863288 0.388888 W\n0.957466 0.136712 0.611112 W\n0.457466 0.863288 0.888888 W\n0.133260 0.603307 0.435267 O\n0.120100 0.221737 0.850103 O\n0.304801 0.468962 0.598309 O\n0.404388 0.895514 0.173223 O\n0.629112 0.532286 0.564330 O\n0.773784 0.334430 0.808058 O\n0.594922 0.174894 0.965114 O\n0.022606 0.902394 0.234636 O\n0.743951 0.968811 0.191976 O\n0.825399 0.741161 0.433862 O\n0.942639 0.123255 0.045258 O\n0.492579 0.406668 0.781754 O\n0.992579 0.593332 0.718246 O\n0.442639 0.876745 0.454742 O\n0.325399 0.258839 0.066138 O\n0.243951 0.031189 0.308024 O\n0.094922 0.825106 0.534886 O\n0.522606 0.097606 0.265364 O\n0.273784 0.665570 0.691942 O\n0.129112 0.467714 0.935670 O\n0.804801 0.531038 0.901691 O\n0.620100 0.778263 0.649897 O\n0.904388 0.104486 0.326777 O\n0.633260 0.396693 0.064733 O\n0.366740 0.603307 0.935267 O\n0.095612 0.895514 0.673223 O\n0.379900 0.221737 0.350103 O\n0.195199 0.468962 0.098309 O\n0.870888 0.532286 0.064330 O\n0.726216 0.334430 0.308058 O\n0.477394 0.902394 0.734636 O\n0.905078 0.174894 0.465114 O\n0.756049 0.968811 0.691976 O\n0.674601 0.741161 0.933862 O\n0.557361 0.123255 0.545258 O\n0.007421 0.406668 0.281754 O\n0.507421 0.593332 0.218246 O\n0.057361 0.876745 0.954742 O\n0.174601 0.258839 0.566138 O\n0.256049 0.031189 0.808024 O\n0.977394 0.097606 0.765364 O\n0.405078 0.825106 0.034886 O\n0.226216 0.665570 0.191942 O\n0.370888 0.467714 0.435670 O\n0.595612 0.104486 0.826777 O\n0.695199 0.531038 0.401691 O\n0.879900 0.778263 0.149897 O\n0.866740 0.396693 0.564733 O\n",
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{
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{
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{
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"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n6.579945 0.000000 0.000000\n0.000000 8.994284 0.000000\n0.000000 0.281869 10.399275\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.011156 0.241656 0.372873 Na\n0.492530 0.239284 0.371235 Na\n0.473280 0.241662 0.871304 Na\n0.511156 0.758344 0.627127 Na\n0.992530 0.760716 0.628765 Na\n0.973280 0.758338 0.128696 Na\n0.759175 0.345556 0.646077 Mn\n0.753921 0.348272 0.138657 Mn\n0.259175 0.654444 0.353923 Mn\n0.253921 0.651728 0.861343 Mn\n0.253776 0.425494 0.603867 P\n0.250851 0.428157 0.109861 P\n0.753776 0.574506 0.396133 P\n0.750851 0.571843 0.890139 P\n0.748849 0.076948 0.616124 C\n0.745762 0.078445 0.115196 C\n0.248849 0.923052 0.383876 C\n0.245762 0.921555 0.884804 C\n0.249066 0.060199 0.398661 O\n0.244868 0.058031 0.895726 O\n0.746025 0.141438 0.727211 O\n0.752962 0.146811 0.227274 O\n0.752683 0.176030 0.519145 O\n0.740393 0.176757 0.018935 O\n0.066193 0.327658 0.630596 O\n0.441366 0.329365 0.638946 O\n0.064789 0.330473 0.146380 O\n0.438864 0.332461 0.146843 O\n0.259193 0.464232 0.454919 O\n0.750815 0.426645 0.322428 O\n0.257097 0.466825 0.962936 O\n0.744286 0.423244 0.818659 O\n0.250815 0.573355 0.677572 O\n0.759193 0.535768 0.545081 O\n0.244286 0.576756 0.181341 O\n0.757097 0.533175 0.037064 O\n0.566193 0.672342 0.369404 O\n0.941366 0.670635 0.361054 O\n0.564789 0.669527 0.853620 O\n0.938864 0.667539 0.853157 O\n0.252683 0.823970 0.480855 O\n0.240393 0.823243 0.981065 O\n0.246025 0.858562 0.272789 O\n0.252962 0.853189 0.772726 O\n0.749066 0.939801 0.601339 O\n0.744868 0.941969 0.104274 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6376892471284936,
"density_atomic": 0.07474220547082602,
"volume": 615.4487910843771,
"volume_molar": 8.057215761917288,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -344.81679584,
"energy_per_atom": -7.496017300869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.90879584,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.0000383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.284000Z",
"spacegroup": 4
},
{
"id": "mp-865169",
"created_at": "2022-09-04T14:47:23.875402Z",
"structure_string": "Ca1 Er1 Rh2\n1.0\n0.000000 3.404370 3.404370\n3.404370 0.000000 3.404370\n3.404370 3.404370 0.000000\nCa Er Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Er\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Er",
"Rh"
],
"chemical_system": "Ca-Er-Rh",
"density": 8.693897031924244,
"density_atomic": 0.05068970121824342,
"volume": 78.91149294366691,
"volume_molar": 11.880402952212721,
"formula_full": "Ca1 Er1 Rh2",
"formula_reduced": "CaErRh2",
"formula_anonymous": "ABC2",
"energy": -23.87626072,
"energy_per_atom": -5.96906518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.87626072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.866000Z",
"spacegroup": 225
},
{
"id": "mp-571511",
"created_at": "2022-09-04T14:47:23.856007Z",
"structure_string": "Hg4 H40 C12 Br12 N4\n1.0\n14.924074 0.000000 0.000000\n0.000000 8.316844 0.000000\n0.000000 0.192266 9.074530\nHg H C Br N\n4 40 12 12 4\ndirect\n0.785676 0.346722 0.266572 Hg\n0.714324 0.846722 0.266572 Hg\n0.285676 0.153278 0.733428 Hg\n0.214324 0.653278 0.733428 Hg\n0.524940 0.135674 0.093473 H\n0.394149 0.018482 0.216301 H\n0.959022 0.192918 0.963863 H\n0.938676 0.834061 0.138629 H\n0.475060 0.864326 0.906527 H\n0.016246 0.983512 0.324350 H\n0.378104 0.461426 0.232028 H\n0.993125 0.304787 0.657639 H\n0.878104 0.038574 0.767972 H\n0.438676 0.665939 0.861371 H\n0.024940 0.364326 0.906527 H\n0.826917 0.310082 0.836395 H\n0.483754 0.483512 0.324350 H\n0.173083 0.689918 0.163605 H\n0.506875 0.804787 0.657639 H\n0.121896 0.961426 0.232028 H\n0.673083 0.810082 0.836395 H\n0.540978 0.692918 0.963863 H\n0.621896 0.538574 0.767972 H\n0.109730 0.895225 0.420788 H\n0.105851 0.518482 0.216301 H\n0.516246 0.516488 0.675650 H\n0.605851 0.981518 0.783699 H\n0.040978 0.807082 0.036137 H\n0.390270 0.395225 0.420788 H\n0.890270 0.104775 0.579212 H\n0.561324 0.334061 0.138629 H\n0.326917 0.189918 0.163605 H\n0.983754 0.016488 0.675650 H\n0.663663 0.870178 0.645516 H\n0.894149 0.481518 0.783699 H\n0.336337 0.129822 0.354484 H\n0.459022 0.307082 0.036137 H\n0.836337 0.370178 0.645516 H\n0.006875 0.695213 0.342361 H\n0.975060 0.635674 0.093473 H\n0.061324 0.165939 0.861371 H\n0.493125 0.195213 0.342361 H\n0.609730 0.604775 0.579212 H\n0.163663 0.629822 0.354484 H\n0.628885 0.862322 0.751653 C\n0.871115 0.362322 0.751653 C\n0.502953 0.256625 0.122196 C\n0.371115 0.137678 0.248347 C\n0.923877 0.091571 0.685919 C\n0.002953 0.243375 0.877804 C\n0.997047 0.756625 0.122196 C\n0.497047 0.743375 0.877804 C\n0.576123 0.591571 0.685919 C\n0.076123 0.908429 0.314081 C\n0.423877 0.408429 0.314081 C\n0.128885 0.637678 0.248347 C\n0.730705 0.564598 0.064496 Br\n0.833428 0.750004 0.457188 Br\n0.269295 0.435402 0.935504 Br\n0.666572 0.250004 0.457188 Br\n0.456470 0.170682 0.680857 Br\n0.956470 0.329318 0.319143 Br\n0.043530 0.670682 0.680857 Br\n0.543530 0.829318 0.319143 Br\n0.333428 0.749996 0.542812 Br\n0.769295 0.064598 0.064496 Br\n0.230705 0.935402 0.935504 Br\n0.166572 0.249996 0.542812 Br\n0.049100 0.745387 0.262979 N\n0.950900 0.254613 0.737021 N\n0.549100 0.754613 0.737021 N\n0.450900 0.245387 0.262979 N\n",
"nsites": 72,
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"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 2.951031402597541,
"density_atomic": 0.06392377385959909,
"volume": 1126.3415104079959,
"volume_molar": 9.420815443761052,
"formula_full": "Hg4 H40 C12 Br12 N4",
"formula_reduced": "HgH10C3Br3N",
"formula_anonymous": "ABC3D3E10",
"energy": -329.99408942,
"energy_per_atom": -4.583251241944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -322.14208942,
"band_gap": 2.601,
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"is_magnetic": false,
"total_magnetization": 7.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.668000Z",
"spacegroup": 14
}
]
}