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{
"id": "mp-10963",
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"structure_string": "Ag4 Sn2 Hg2 Se8\n1.0\n7.171528 0.000000 0.000000\n0.000000 7.574920 0.000000\n0.000000 0.000000 8.624670\nAg Sn Hg Se\n4 2 2 8\ndirect\n0.491689 0.825600 0.747180 Ag\n0.991689 0.174400 0.247180 Ag\n0.991689 0.174400 0.752820 Ag\n0.491689 0.825600 0.252820 Ag\n0.478853 0.332482 0.500000 Sn\n0.978853 0.667518 0.000000 Sn\n0.976489 0.650300 0.500000 Hg\n0.476489 0.349700 0.000000 Hg\n0.359523 0.654809 0.500000 Se\n0.859523 0.345191 0.000000 Se\n0.841795 0.318536 0.500000 Se\n0.341795 0.681464 0.000000 Se\n0.862482 0.839004 0.756576 Se\n0.862482 0.839004 0.243424 Se\n0.362482 0.160996 0.256576 Se\n0.362482 0.160996 0.743424 Se\n",
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{
"id": "mp-1195969",
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"structure_string": "Ca8 H112 I16 O56\n1.0\n-9.848422 0.000000 0.460556\n0.112655 0.000000 -15.038318\n0.000000 -16.626206 0.000000\nCa H I O\n8 112 16 56\ndirect\n0.962873 0.746759 0.603090 Ca\n0.037127 0.753241 0.103090 Ca\n0.037127 0.253241 0.396910 Ca\n0.962873 0.246759 0.896910 Ca\n0.545957 0.767116 0.651811 Ca\n0.454043 0.732884 0.151811 Ca\n0.454043 0.232884 0.348189 Ca\n0.545957 0.267116 0.848189 Ca\n0.462555 0.865177 0.501435 H\n0.537445 0.634823 0.001435 H\n0.537445 0.134823 0.498565 H\n0.462555 0.365177 0.998565 H\n0.766136 0.905012 0.617598 H\n0.233864 0.594988 0.117598 H\n0.233864 0.094988 0.382402 H\n0.766136 0.405012 0.882402 H\n0.733955 0.866139 0.532035 H\n0.266045 0.633861 0.032035 H\n0.266045 0.133861 0.467965 H\n0.733955 0.366139 0.967965 H\n0.887019 0.701888 0.428054 H\n0.112981 0.798112 0.928054 H\n0.112981 0.298112 0.571946 H\n0.887019 0.201888 0.071946 H\n0.468983 0.564136 0.637938 H\n0.531017 0.935864 0.137938 H\n0.531017 0.435864 0.362062 H\n0.468983 0.064136 0.862062 H\n0.200508 0.676474 0.509226 H\n0.799492 0.823526 0.009226 H\n0.799492 0.323526 0.490774 H\n0.200508 0.176474 0.990774 H\n0.309971 0.834525 0.748606 H\n0.690029 0.665475 0.248606 H\n0.690029 0.165475 0.251394 H\n0.309971 0.334525 0.751394 H\n0.029590 0.949335 0.607002 H\n0.970410 0.550665 0.107002 H\n0.970410 0.050665 0.392998 H\n0.029590 0.449335 0.892998 H\n0.778638 0.644599 0.719779 H\n0.221362 0.855401 0.219779 H\n0.221362 0.355401 0.280221 H\n0.778638 0.144599 0.780221 H\n0.619390 0.801654 0.829692 H\n0.380610 0.698346 0.329692 H\n0.380610 0.198346 0.170308 H\n0.619390 0.301654 0.670308 H\n0.738063 0.609051 0.634251 H\n0.261937 0.890949 0.134251 H\n0.261937 0.390949 0.365749 H\n0.738063 0.109051 0.865749 H\n0.381844 0.907799 0.571110 H\n0.618156 0.592201 0.071110 H\n0.618156 0.092201 0.428890 H\n0.381844 0.407799 0.928890 H\n0.521650 0.971251 0.681445 H\n0.478350 0.528749 0.181445 H\n0.478350 0.028749 0.318555 H\n0.521650 0.471251 0.818555 H\n0.038070 0.652495 0.757392 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O\n0.332196 0.783366 0.715835 O\n0.667804 0.716634 0.215835 O\n0.667804 0.216634 0.284165 O\n0.332196 0.283366 0.784165 O\n0.918833 0.819490 0.731324 O\n0.081167 0.680510 0.231324 O\n0.081167 0.180510 0.268676 O\n0.918833 0.319490 0.768676 O\n0.589394 0.693172 0.522848 O\n0.410606 0.806828 0.022848 O\n0.410606 0.306828 0.477152 O\n0.589394 0.193172 0.977152 O\n0.956112 0.591926 0.551947 O\n0.043888 0.908074 0.051947 O\n0.043888 0.408074 0.448053 O\n0.956112 0.091926 0.948053 O\n0.064742 0.894406 0.584467 O\n0.935258 0.605594 0.084467 O\n0.935258 0.105594 0.415533 O\n0.064742 0.394406 0.915533 O\n0.878613 0.754590 0.463045 O\n0.121387 0.745410 0.963045 O\n0.121387 0.245410 0.536955 O\n0.878613 0.254590 0.036955 O\n0.092828 0.665063 0.708333 O\n0.907172 0.834937 0.208333 O\n0.907172 0.334937 0.291667 O\n0.092828 0.165063 0.791667 O\n0.634716 0.754387 0.790003 O\n0.365284 0.745613 0.290003 O\n0.365284 0.245613 0.209997 O\n0.634716 0.254387 0.709997 O\n",
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{
"id": "mp-1220176",
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"structure_string": "Pr8 In4 Cu4 S20\n1.0\n3.929979 0.000000 0.000000\n0.000000 11.570285 0.000000\n0.000000 0.000000 16.795602\nPr In Cu S\n8 4 4 20\ndirect\n0.250000 0.134667 0.406633 Pr\n0.250000 0.634667 0.093367 Pr\n0.750000 0.865333 0.593367 Pr\n0.750000 0.365333 0.906633 Pr\n0.250000 0.477881 0.320945 Pr\n0.250000 0.977881 0.179055 Pr\n0.750000 0.522119 0.679055 Pr\n0.750000 0.022119 0.820945 Pr\n0.250000 0.196495 0.640832 In\n0.250000 0.696495 0.859168 In\n0.750000 0.803505 0.359168 In\n0.750000 0.303505 0.140832 In\n0.250000 0.587141 0.497978 Cu\n0.250000 0.087141 0.002022 Cu\n0.750000 0.412859 0.502022 Cu\n0.750000 0.912859 0.997978 Cu\n0.250000 0.683306 0.615336 S\n0.250000 0.183306 0.884664 S\n0.750000 0.316694 0.384664 S\n0.750000 0.816694 0.115336 S\n0.250000 0.401333 0.575846 S\n0.250000 0.901333 0.924154 S\n0.750000 0.598667 0.424154 S\n0.750000 0.098667 0.075846 S\n0.250000 0.488137 0.806030 S\n0.250000 0.988137 0.693970 S\n0.750000 0.511863 0.193970 S\n0.750000 0.011863 0.306030 S\n0.250000 0.887151 0.462247 S\n0.250000 0.387151 0.037753 S\n0.750000 0.112849 0.537753 S\n0.750000 0.612849 0.962247 S\n0.250000 0.736459 0.269685 S\n0.250000 0.236459 0.230315 S\n0.750000 0.263541 0.730315 S\n0.750000 0.763541 0.769685 S\n",
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{
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"structure_string": "Li8 Mg8 S12 O48\n1.0\n8.638049 0.000000 0.000000\n0.000000 8.809748 0.000000\n0.000000 0.000000 12.348577\nLi Mg S O\n8 8 12 48\ndirect\n0.285611 0.776796 0.681288 Li\n0.285611 0.723204 0.318712 Li\n0.214389 0.276796 0.818712 Li\n0.214389 0.223204 0.181288 Li\n0.714389 0.223204 0.318712 Li\n0.714389 0.276796 0.681288 Li\n0.785611 0.723204 0.181288 Li\n0.785611 0.776796 0.818712 Li\n0.245364 0.041690 0.390968 Mg\n0.245364 0.458310 0.609032 Mg\n0.254636 0.958310 0.890968 Mg\n0.254636 0.541690 0.109032 Mg\n0.754636 0.541690 0.390968 Mg\n0.754636 0.958310 0.609032 Mg\n0.745364 0.041690 0.109032 Mg\n0.745364 0.458310 0.890968 Mg\n0.952506 0.250000 0.500000 S\n0.547494 0.750000 0.000000 S\n0.606138 0.604142 0.648385 S\n0.452506 0.250000 0.000000 S\n0.047494 0.750000 0.500000 S\n0.606138 0.895858 0.351615 S\n0.893862 0.104142 0.851615 S\n0.893862 0.395858 0.148385 S\n0.393862 0.395858 0.351615 S\n0.393862 0.104142 0.648385 S\n0.106138 0.895858 0.148385 S\n0.106138 0.604142 0.851615 S\n0.332392 0.256367 0.680500 O\n0.169904 0.486679 0.776387 O\n0.169904 0.013321 0.223613 O\n0.330096 0.986679 0.723613 O\n0.330096 0.513321 0.276387 O\n0.830096 0.513321 0.223613 O\n0.830096 0.986679 0.776387 O\n0.669904 0.013321 0.276387 O\n0.669904 0.486679 0.723613 O\n0.151053 0.566742 0.962727 O\n0.151053 0.933258 0.037273 O\n0.348947 0.066742 0.537273 O\n0.348947 0.433258 0.462727 O\n0.848947 0.433258 0.037273 O\n0.848947 0.066742 0.962727 O\n0.651053 0.933258 0.462727 O\n0.651053 0.566742 0.537273 O\n0.167608 0.756367 0.819500 O\n0.832392 0.243633 0.180500 O\n0.332392 0.243633 0.319500 O\n0.151053 0.668196 0.577716 O\n0.151053 0.831804 0.422284 O\n0.348947 0.168196 0.922284 O\n0.348947 0.331804 0.077716 O\n0.848947 0.331804 0.422284 O\n0.848947 0.168196 0.577716 O\n0.651053 0.831804 0.077716 O\n0.651053 0.668196 0.922284 O\n0.954190 0.857911 0.562454 O\n0.954190 0.642089 0.437546 O\n0.545810 0.357911 0.937546 O\n0.545810 0.142089 0.062454 O\n0.045810 0.142089 0.437546 O\n0.045810 0.357911 0.562454 O\n0.454190 0.642089 0.062454 O\n0.454190 0.857911 0.937546 O\n0.434233 0.607035 0.658460 O\n0.434233 0.892965 0.341540 O\n0.065767 0.107035 0.841540 O\n0.065767 0.392965 0.158460 O\n0.565767 0.392965 0.341540 O\n0.565767 0.107035 0.658460 O\n0.934233 0.892965 0.158460 O\n0.934233 0.607035 0.841540 O\n0.667608 0.756367 0.680500 O\n0.667608 0.743633 0.319500 O\n0.832392 0.256367 0.819500 O\n0.167608 0.743633 0.180500 O\n",
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"formula_full": "Li8 Mg8 S12 O48",
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{
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"structure_string": "Cs2 Fe4 P10 O32\n1.0\n9.546327 0.000000 0.000000\n0.000000 7.644993 0.000000\n0.000000 3.854403 9.731049\nCs Fe P O\n2 4 10 32\ndirect\n0.198453 0.991646 0.258884 Cs\n0.801547 0.991646 0.758884 Cs\n0.857632 0.379490 0.964697 Fe\n0.142368 0.379490 0.464697 Fe\n0.632451 0.933547 0.359473 Fe\n0.367549 0.933547 0.859473 Fe\n0.582239 0.126918 0.024979 P\n0.417761 0.126918 0.524979 P\n0.541342 0.519837 0.987305 P\n0.458658 0.519837 0.487305 P\n0.296162 0.574952 0.123889 P\n0.703838 0.574952 0.623889 P\n0.140219 0.614006 0.872959 P\n0.859781 0.614006 0.372959 P\n0.124888 0.282425 0.799280 P\n0.875112 0.282425 0.299280 P\n0.527321 0.018484 0.940203 O\n0.472679 0.018484 0.440203 O\n0.542396 0.045656 0.176371 O\n0.457604 0.045656 0.676371 O\n0.739527 0.158498 0.002191 O\n0.260473 0.158498 0.502191 O\n0.503904 0.332681 0.959765 O\n0.496096 0.332681 0.459765 O\n0.481710 0.688718 0.874656 O\n0.518290 0.688718 0.374656 O\n0.696111 0.519845 0.017263 O\n0.303889 0.519845 0.517263 O\n0.451949 0.490112 0.126358 O\n0.548051 0.490112 0.626358 O\n0.299518 0.787119 0.061044 O\n0.700482 0.787119 0.561044 O\n0.993204 0.236143 0.405803 O\n0.006796 0.236143 0.905803 O\n0.749758 0.152757 0.347892 O\n0.250242 0.152757 0.847892 O\n0.928596 0.303227 0.156916 O\n0.071404 0.303227 0.656916 O\n0.818197 0.492455 0.284779 O\n0.181803 0.492455 0.784779 O\n0.798384 0.807459 0.306410 O\n0.201616 0.807459 0.806410 O\n0.016743 0.608732 0.397138 O\n0.983257 0.608732 0.897138 O\n0.785052 0.498299 0.518807 O\n0.214948 0.498299 0.018807 O\n0.765479 0.481593 0.763240 O\n0.234521 0.481593 0.263240 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Cs-Fe-O-P",
"density": 3.0651285385687754,
"density_atomic": 0.067587779607979,
"volume": 710.1875557742603,
"volume_molar": 8.910102972651972,
"formula_full": "Cs2 Fe4 P10 O32",
"formula_reduced": "CsFe2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -368.96883676,
"energy_per_atom": -7.686850765833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.96083676,
"band_gap": 0.5105999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.003084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.959000Z",
"spacegroup": 7
},
{
"id": "mp-1194018",
"created_at": "2022-09-04T14:42:48.519399Z",
"structure_string": "Ti2 S10 Cl4 O12\n1.0\n8.862023 -0.076828 0.867194\n-0.442689 7.900104 3.163687\n-0.309604 -0.132033 11.605107\nTi S Cl O\n2 10 4 12\ndirect\n0.752258 0.068908 0.834572 Ti\n0.247742 0.931092 0.165428 Ti\n0.070336 0.326721 0.831550 S\n0.929664 0.673279 0.168450 S\n0.429460 0.921582 0.747598 S\n0.570540 0.078418 0.252402 S\n0.030970 0.924022 0.683595 S\n0.969030 0.075978 0.316405 S\n0.517934 0.380930 0.860533 S\n0.482066 0.619070 0.139467 S\n0.763409 0.356322 0.487765 S\n0.236591 0.643678 0.512235 S\n0.271475 0.619773 0.785590 Cl\n0.728525 0.380227 0.214410 Cl\n0.156930 0.135859 0.564207 Cl\n0.843070 0.864141 0.435793 Cl\n0.944485 0.191933 0.855278 O\n0.055515 0.808067 0.144722 O\n0.566277 0.028938 0.755595 O\n0.433723 0.971062 0.244405 O\n0.883721 0.984504 0.724708 O\n0.116279 0.015496 0.275292 O\n0.633069 0.246038 0.880966 O\n0.366931 0.753962 0.119034 O\n0.765483 0.328233 0.623408 O\n0.234517 0.671767 0.376592 O\n0.736059 0.906861 0.967023 O\n0.263941 0.093139 0.032977 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 1.5228114762119167,
"density_atomic": 0.03422823451751079,
"volume": 818.0381020141576,
"volume_molar": 17.59407356204463,
"formula_full": "Ti2 S10 Cl4 O12",
"formula_reduced": "TiS5(ClO3)2",
"formula_anonymous": "AB2C5D6",
"energy": -151.8900214,
"energy_per_atom": -5.424643621428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -141.1900214,
"band_gap": 0.1609999999999999,
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"is_magnetic": true,
"total_magnetization": 15.9999387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.826000Z",
"spacegroup": 2
}
]
}