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{
"id": "mp-1204278",
"created_at": "2022-09-04T14:39:09.769004Z",
"structure_string": "Rb8 U12 P24 O100\n1.0\n16.683406 0.000000 0.000000\n0.000000 6.899284 0.000000\n0.000000 2.727912 19.932546\nRb U P O\n8 12 24 100\ndirect\n0.077312 0.242480 0.869290 Rb\n0.577312 0.757520 0.630710 Rb\n0.922688 0.757520 0.130710 Rb\n0.422688 0.242480 0.369290 Rb\n0.068699 0.348263 0.620423 Rb\n0.568699 0.651737 0.879577 Rb\n0.931301 0.651737 0.379577 Rb\n0.431301 0.348263 0.120423 Rb\n0.165184 0.795762 0.747898 U\n0.665184 0.204238 0.752102 U\n0.834816 0.204238 0.252102 U\n0.334816 0.795762 0.247898 U\n0.883941 0.613424 0.902147 U\n0.383941 0.386576 0.597853 U\n0.116059 0.386576 0.097853 U\n0.616059 0.613424 0.402147 U\n0.892025 0.783215 0.601263 U\n0.392025 0.216785 0.898737 U\n0.107975 0.216785 0.398737 U\n0.607975 0.783215 0.101263 U\n0.859211 0.304196 0.540668 P\n0.359211 0.695804 0.959332 P\n0.140789 0.695804 0.459332 P\n0.640789 0.304196 0.040668 P\n0.180150 0.665330 0.931110 P\n0.680150 0.334670 0.568890 P\n0.819850 0.334670 0.068890 P\n0.319850 0.665330 0.431110 P\n0.175836 0.946751 0.559365 P\n0.675836 0.053249 0.940635 P\n0.824164 0.053249 0.440635 P\n0.324164 0.946751 0.059365 P\n0.855771 0.077412 0.969375 P\n0.355771 0.922588 0.530625 P\n0.144229 0.922588 0.030625 P\n0.644229 0.077412 0.469375 P\n0.947068 0.961919 0.758589 P\n0.447068 0.038081 0.741411 P\n0.052932 0.038081 0.241411 P\n0.552932 0.961919 0.258589 P\n0.882555 0.378714 0.745798 P\n0.382555 0.621286 0.754202 P\n0.117445 0.621286 0.254202 P\n0.617445 0.378714 0.245798 P\n0.162613 0.492760 0.982276 O\n0.662613 0.507240 0.517724 O\n0.837387 0.507240 0.017724 O\n0.337387 0.492760 0.482276 O\n0.162900 0.735025 0.535076 O\n0.662900 0.264975 0.964924 O\n0.837100 0.264975 0.464924 O\n0.337100 0.735025 0.035076 O\n0.124220 0.100098 0.520682 O\n0.624220 0.899902 0.979318 O\n0.875780 0.899902 0.479318 O\n0.375780 0.100098 0.020682 O\n0.909363 0.140590 0.575389 O\n0.409363 0.859410 0.924611 O\n0.090637 0.859410 0.424611 O\n0.590637 0.140590 0.075389 O\n0.898100 0.494968 0.676846 O\n0.398100 0.505032 0.823154 O\n0.101900 0.505032 0.323154 O\n0.601900 0.494968 0.176846 O\n0.853996 0.135082 0.045567 O\n0.353996 0.864918 0.454433 O\n0.146004 0.864918 0.954433 O\n0.646004 0.135082 0.545567 O\n0.891298 0.508599 0.533867 O\n0.391298 0.491401 0.966133 O\n0.108702 0.491401 0.466133 O\n0.608702 0.508599 0.033867 O\n0.948058 0.200142 0.750354 O\n0.448058 0.799858 0.749646 O\n0.051942 0.799858 0.249646 O\n0.551942 0.200142 0.250354 O\n0.193699 0.028015 0.772748 O\n0.693699 0.971985 0.727252 O\n0.806301 0.971985 0.227252 O\n0.306301 0.028015 0.272748 O\n0.907871 0.490509 0.802802 O\n0.407871 0.509491 0.697198 O\n0.092129 0.509491 0.197198 O\n0.592129 0.490509 0.302802 O\n0.151264 0.660566 0.860257 O\n0.651264 0.339434 0.639743 O\n0.848736 0.339434 0.139743 O\n0.348736 0.660566 0.360257 O\n0.000004 0.770596 0.595745 O\n0.500004 0.229404 0.904255 O\n0.999996 0.229404 0.404255 O\n0.499996 0.770596 0.095745 O\n0.897387 0.904011 0.700985 O\n0.397387 0.095989 0.799015 O\n0.102613 0.095989 0.299015 O\n0.602613 0.904011 0.200985 O\n0.131331 0.561590 0.726737 O\n0.631331 0.438410 0.773263 O\n0.868669 0.438410 0.273263 O\n0.368669 0.561590 0.226737 O\n0.778464 0.643946 0.883941 O\n0.278464 0.356054 0.616059 O\n0.221536 0.356054 0.116059 O\n0.721536 0.643946 0.383941 O\n0.783793 0.792475 0.604298 O\n0.283793 0.207525 0.895702 O\n0.216207 0.207525 0.395702 O\n0.716207 0.792475 0.104298 O\n0.906130 0.896917 0.971656 O\n0.406130 0.103083 0.528344 O\n0.093870 0.103083 0.028344 O\n0.593870 0.896917 0.471656 O\n0.169074 0.920431 0.634585 O\n0.669074 0.079569 0.865415 O\n0.830926 0.079569 0.365415 O\n0.330926 0.920431 0.134585 O\n0.797765 0.293134 0.753174 O\n0.297765 0.706866 0.746826 O\n0.202235 0.706866 0.246826 O\n0.702235 0.293134 0.253174 O\n0.988590 0.572994 0.922174 O\n0.488590 0.427006 0.577826 O\n0.011410 0.427006 0.077826 O\n0.511410 0.572994 0.422174 O\n0.912584 0.892261 0.827810 O\n0.412584 0.107739 0.672190 O\n0.087416 0.107739 0.172190 O\n0.587416 0.892261 0.327810 O\n0.773850 0.290252 0.577364 O\n0.273850 0.709748 0.922636 O\n0.226150 0.709748 0.422636 O\n0.726150 0.290252 0.077364 O\n0.265944 0.997459 0.538734 O\n0.765944 0.002541 0.961266 O\n0.734056 0.002541 0.461266 O\n0.234056 0.997459 0.038734 O\n0.036588 0.912407 0.753447 O\n0.536588 0.087593 0.746553 O\n0.963412 0.087593 0.246553 O\n0.463412 0.912407 0.253447 O\n0.873585 0.257614 0.921535 O\n0.373585 0.742386 0.578465 O\n0.126415 0.742386 0.078465 O\n0.626415 0.257614 0.421536 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"P",
"O"
],
"chemical_system": "O-P-Rb-U",
"density": 4.258198753306205,
"density_atomic": 0.0627640523357644,
"volume": 2294.3069263541715,
"volume_molar": 9.594888373019288,
"formula_full": "Rb8 U12 P24 O100",
"formula_reduced": "Rb2U3P6O25",
"formula_anonymous": "A2B3C6D25",
"energy": -1200.99695302,
"energy_per_atom": -8.340256618194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1132.29695302,
"band_gap": 2.1171,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.452093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
},
{
"id": "mp-530986",
"created_at": "2022-09-04T14:40:21.229343Z",
"structure_string": "Mg32 Si32 O96\n1.0\n5.780279 8.219744 0.000000\n-5.780279 8.219744 0.000000\n0.000000 0.007786 16.396520\nMg Si O\n32 32 96\ndirect\n0.999235 0.251589 0.122910 Mg\n0.002288 0.750043 0.123754 Mg\n0.752388 0.247612 0.000000 Mg\n0.748411 0.000765 0.877090 Mg\n0.709520 0.924316 0.055737 Mg\n0.837874 0.555384 0.068810 Mg\n0.940014 0.198846 0.308025 Mg\n0.752186 0.745539 0.250623 Mg\n0.497203 0.250474 0.626079 Mg\n0.244476 0.755524 0.500000 Mg\n0.444616 0.162126 0.931190 Mg\n0.192110 0.441061 0.562229 Mg\n0.313845 0.066272 0.561551 Mg\n0.430824 0.702826 0.808733 Mg\n0.566257 0.322478 0.316614 Mg\n0.254461 0.247814 0.749377 Mg\n0.001697 0.747884 0.621976 Mg\n0.252116 0.998303 0.378024 Mg\n0.249957 0.997712 0.876246 Mg\n0.247839 0.752161 0.000000 Mg\n0.933728 0.686155 0.438449 Mg\n0.075684 0.290480 0.944263 Mg\n0.163012 0.947379 0.186057 Mg\n0.297174 0.569176 0.191267 Mg\n0.052621 0.836988 0.813943 Mg\n0.243003 0.236476 0.251091 Mg\n0.749526 0.502797 0.373921 Mg\n0.745529 0.254471 0.500000 Mg\n0.558939 0.807890 0.437771 Mg\n0.677522 0.433743 0.683386 Mg\n0.801154 0.059986 0.691975 Mg\n0.763524 0.756997 0.748909 Mg\n0.060505 0.814911 0.315274 Si\n0.001630 0.499454 0.254524 Si\n0.805910 0.063317 0.191898 Si\n0.563751 0.320037 0.817774 Si\n0.499815 0.252295 0.127242 Si\n0.747705 0.500185 0.872758 Si\n0.500546 0.998370 0.745476 Si\n0.504179 0.998645 0.247698 Si\n0.562966 0.801758 0.943164 Si\n0.308935 0.565609 0.688922 Si\n0.679963 0.436249 0.182226 Si\n0.251435 0.500083 0.373898 Si\n0.503663 0.747952 0.125943 Si\n0.323727 0.062120 0.068884 Si\n0.434391 0.691065 0.311078 Si\n0.499804 0.500196 0.000000 Si\n0.001355 0.495821 0.752302 Si\n0.065634 0.313617 0.438919 Si\n0.185089 0.939495 0.684726 Si\n0.996755 0.251475 0.624223 Si\n0.252048 0.496337 0.874057 Si\n0.810916 0.562790 0.563190 Si\n0.198242 0.437034 0.056836 Si\n0.936683 0.194090 0.808102 Si\n0.995862 0.004138 0.500000 Si\n0.000546 0.999454 0.000000 Si\n0.937880 0.676273 0.931116 Si\n0.499917 0.748565 0.626102 Si\n0.748525 0.003245 0.375777 Si\n0.686383 0.934366 0.561081 Si\n0.497157 0.502843 0.500000 Si\n0.437210 0.189084 0.436810 Si\n0.093669 0.962556 0.317001 O\n0.949563 0.103433 0.187392 O\n0.148299 0.204626 0.368137 O\n0.831646 0.017524 0.990336 O\n0.890530 0.848505 0.340989 O\n0.890271 0.730523 0.024124 O\n0.020729 0.334613 0.234769 O\n0.926752 0.604697 0.178227 O\n0.821496 0.900831 0.167952 O\n0.605653 0.469885 0.815052 O\n0.896635 0.580245 0.328990 O\n0.684322 0.155859 0.125449 O\n0.625810 0.209431 0.893041 O\n0.452665 0.617469 0.686389 O\n0.522176 0.339882 0.034699 O\n0.628652 0.938921 0.318792 O\n0.598076 0.948911 0.941236 O\n0.790569 0.374190 0.106959 O\n0.648310 0.686526 0.870429 O\n0.737469 0.383663 0.273952 O\n0.615931 0.750775 0.039090 O\n0.568966 0.870806 0.178891 O\n0.648100 0.608640 0.167206 O\n0.331089 0.527575 0.469116 O\n0.391360 0.351900 0.832794 O\n0.467488 0.113390 0.070068 O\n0.598943 0.677532 0.327797 O\n0.660118 0.477824 0.965301 O\n0.376614 0.254252 0.525670 O\n0.522472 0.826555 0.723116 O\n0.761295 0.107431 0.289521 O\n0.419755 0.103365 0.671010 O\n0.322468 0.401057 0.672203 O\n0.395303 0.073248 0.821773 O\n0.209759 0.641718 0.611699 O\n0.249225 0.384069 0.960910 O\n0.134868 0.682841 0.381923 O\n0.345200 0.014917 0.273035 O\n0.400712 0.815421 0.919638 O\n0.530115 0.394347 0.184948 O\n0.361813 0.889243 0.085085 O\n0.441188 0.625630 0.069673 O\n0.392272 0.733400 0.212430 O\n0.269477 0.109729 0.975876 O\n0.011135 0.838336 0.512833 O\n0.129194 0.431034 0.821109 O\n0.124095 0.452406 0.434357 O\n0.317159 0.865132 0.618077 O\n0.206029 0.128540 0.139620 O\n0.382531 0.547335 0.313611 O\n0.374370 0.558812 0.930327 O\n0.482879 0.166379 0.221837 O\n0.244345 0.885000 0.775709 O\n0.101431 0.273404 0.538190 O\n0.061079 0.371348 0.681208 O\n0.151495 0.109470 0.659011 O\n0.962830 0.588836 0.559924 O\n0.099169 0.178504 0.832048 O\n0.161664 0.988865 0.487167 O\n0.368406 0.316297 0.365689 O\n0.266600 0.607728 0.787570 O\n0.313474 0.351690 0.129571 O\n0.104873 0.915721 0.924616 O\n0.184579 0.599288 0.080362 O\n0.084279 0.895127 0.075384 O\n0.726596 0.898569 0.461810 O\n0.982476 0.168354 0.009664 O\n0.115000 0.755655 0.224291 O\n0.833621 0.517121 0.778163 O\n0.900786 0.330996 0.420674 O\n0.037444 0.906331 0.682999 O\n0.110757 0.638187 0.914915 O\n0.173445 0.477528 0.276884 O\n0.841400 0.393228 0.588707 O\n0.929029 0.131903 0.569790 O\n0.892569 0.238705 0.710479 O\n0.745748 0.623386 0.474330 O\n0.844141 0.315678 0.874551 O\n0.683703 0.631594 0.634311 O\n0.896567 0.050437 0.812608 O\n0.868097 0.070971 0.430210 O\n0.985083 0.654800 0.726965 O\n0.051089 0.401924 0.058764 O\n0.871460 0.793971 0.860380 O\n0.795374 0.851701 0.631863 O\n0.603964 0.429221 0.425148 O\n0.886610 0.532512 0.929932 O\n0.669004 0.099214 0.579326 O\n0.570779 0.396036 0.574852 O\n0.472425 0.668911 0.530884 O\n0.616337 0.262531 0.726048 O\n0.606772 0.158600 0.411293 O\n0.665387 0.979271 0.765231 O\n0.358282 0.790241 0.388301 O\n0.547594 0.875905 0.565643 O\n0.411164 0.037170 0.440076 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.423695517262833,
"density_atomic": 0.10269072281772212,
"volume": 1558.076480618438,
"volume_molar": 5.864347425706028,
"formula_full": "Mg32 Si32 O96",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -1198.23374226,
"energy_per_atom": -7.488960889125001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1132.28174226,
"band_gap": 4.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0958647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.145000Z",
"spacegroup": 5
},
{
"id": "mp-1196579",
"created_at": "2022-09-04T14:43:19.739640Z",
"structure_string": "Cs16 Cu8 Si40 O96\n1.0\n0.000000 -13.812456 0.000000\n-13.830897 0.000000 0.000000\n0.000000 0.000000 -13.872855\nCs Cu Si O\n16 8 40 96\ndirect\n0.870139 0.373339 0.647460 Cs\n0.629861 0.873339 0.352540 Cs\n0.370139 0.626661 0.852540 Cs\n0.129861 0.126661 0.147460 Cs\n0.129861 0.626661 0.352540 Cs\n0.370139 0.126661 0.647460 Cs\n0.629861 0.373339 0.147460 Cs\n0.870139 0.873339 0.852540 Cs\n0.613545 0.121841 0.885178 Cs\n0.886455 0.621841 0.114822 Cs\n0.113545 0.878159 0.614822 Cs\n0.386455 0.378159 0.385178 Cs\n0.386455 0.878159 0.114822 Cs\n0.113545 0.378159 0.885178 Cs\n0.886455 0.121841 0.385178 Cs\n0.613545 0.621841 0.614822 Cs\n0.160531 0.120476 0.431701 Cu\n0.339469 0.620476 0.568299 Cu\n0.660531 0.879524 0.068299 Cu\n0.839469 0.379524 0.931701 Cu\n0.839469 0.879524 0.568299 Cu\n0.660531 0.379524 0.431701 Cu\n0.339469 0.120476 0.931701 Cu\n0.160531 0.620476 0.068299 Cu\n0.324513 0.368481 0.094591 Si\n0.175487 0.868481 0.905409 Si\n0.824513 0.631519 0.405409 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{
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{
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{
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{
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{
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"nsites": 204,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-V",
"density": 1.2772747874285189,
"density_atomic": 0.08581445533905153,
"volume": 2377.221870068385,
"volume_molar": 7.017629764363846,
"formula_full": "V8 H112 C48 Cl8 O28",
"formula_reduced": "V2H28C12Cl2O7",
"formula_anonymous": "A2B2C7D12E28",
"energy": -1167.80022413,
"energy_per_atom": -5.724510902598039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.05222413,
"band_gap": 2.3578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1559939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.637000Z",
"spacegroup": 14
}
]
}