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{
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"results": [
{
"id": "mp-1400773",
"created_at": "2022-09-04T14:41:25.092227Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n5.437120 0.057635 -3.047452\n-3.578095 5.095963 -0.067863\n0.034436 -0.018071 6.191651\nCa Fe O\n2 4 8\ndirect\n0.246335 0.122229 0.876858 Ca\n0.753636 0.877775 0.123136 Ca\n0.500108 0.000031 0.500088 Fe\n0.500145 0.500047 0.500118 Fe\n0.999832 0.499921 0.999719 Fe\n0.000012 0.499983 0.500025 Fe\n0.037613 0.730030 0.261865 O\n0.452625 0.728506 0.697202 O\n0.482911 0.740537 0.280629 O\n0.960443 0.692977 0.740519 O\n0.517056 0.259459 0.719363 O\n0.547354 0.271498 0.302797 O\n0.039557 0.307013 0.259517 O\n0.962374 0.269994 0.738165 O\n",
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"density": 4.13817090457052,
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"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:20.725000Z",
"spacegroup": 12
},
{
"id": "mp-1233298",
"created_at": "2022-09-04T14:41:25.134313Z",
"structure_string": "Tb4 Mg1 Al2 Fe2 O12\n1.0\n5.358938 -0.025135 0.240963\n-0.018613 5.853882 0.142857\n0.343200 0.201053 8.268196\nTb Mg Al Fe O\n4 1 2 2 12\ndirect\n0.536910 0.585252 0.278088 Tb\n0.958431 0.089391 0.245577 Tb\n0.448427 0.407547 0.717508 Tb\n0.027823 0.869848 0.727981 Tb\n0.893894 0.286992 0.892329 Mg\n0.006062 0.455283 0.501695 Al\n0.465652 0.941455 0.970427 Al\n0.048440 0.627257 0.095149 Fe\n0.494888 0.000545 0.497081 Fe\n0.310813 0.898319 0.181574 O\n0.147384 0.435360 0.286762 O\n0.667573 0.067595 0.788320 O\n0.863427 0.516992 0.714898 O\n0.772950 0.854235 0.059990 O\n0.704794 0.316512 0.455880 O\n0.184698 0.181342 0.564498 O\n0.310633 0.687890 0.891315 O\n0.217887 0.149329 0.904934 O\n0.274514 0.664146 0.539358 O\n0.784132 0.812619 0.424728 O\n0.755669 0.366378 0.101194 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Al-Fe-Mg-O-Tb",
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"density_atomic": 0.08116438754544596,
"volume": 258.7341645157068,
"volume_molar": 7.419683610164685,
"formula_full": "Tb4 Mg1 Al2 Fe2 O12",
"formula_reduced": "Tb4MgAl2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.19316978,
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"band_gap": 3.0553000000000003,
"is_gap_direct": true,
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"total_magnetization": 8.0004825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.895000Z",
"spacegroup": 1
},
{
"id": "mp-676804",
"created_at": "2022-09-04T14:41:25.138445Z",
"structure_string": "Ho6 Ta2 O14\n1.0\n5.443774 0.000000 0.000000\n0.000000 7.532221 0.000000\n0.000000 3.401597 7.363793\nHo Ta O\n6 2 14\ndirect\n0.493784 0.998021 0.006276 Ho\n0.506216 0.498021 0.006276 Ho\n0.970619 0.406298 0.769750 Ho\n0.029381 0.906298 0.769750 Ho\n0.963403 0.085482 0.243985 Ho\n0.036597 0.585482 0.243985 Ho\n0.491365 0.237894 0.506260 Ta\n0.508635 0.737894 0.506260 Ta\n0.712765 0.246841 0.004450 O\n0.189186 0.148632 0.833381 O\n0.287235 0.746841 0.004450 O\n0.703842 0.953983 0.483222 O\n0.302321 0.636546 0.713672 O\n0.304852 0.856916 0.294595 O\n0.810814 0.648632 0.833381 O\n0.761922 0.558487 0.509604 O\n0.296158 0.453983 0.483222 O\n0.163925 0.354291 0.135959 O\n0.697679 0.136546 0.713672 O\n0.695148 0.356916 0.294595 O\n0.238078 0.058487 0.509604 O\n0.836075 0.854291 0.135959 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Ta",
"O"
],
"chemical_system": "Ho-O-Ta",
"density": 8.664316812544952,
"density_atomic": 0.07286147654704245,
"volume": 301.9428241451554,
"volume_molar": 8.265191765791148,
"formula_full": "Ho6 Ta2 O14",
"formula_reduced": "Ho3TaO7",
"formula_anonymous": "AB3C7",
"energy": -202.89864781,
"energy_per_atom": -9.222665809545454,
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"updated_at": "2021-11-28T01:35:19.849000Z",
"spacegroup": 7
},
{
"id": "mp-1222583",
"created_at": "2022-09-04T14:41:25.161107Z",
"structure_string": "Lu4 Ta4 Ti4 O24\n1.0\n14.618791 0.000000 0.000000\n0.000000 5.176948 0.000000\n0.000000 0.021371 5.581356\nLu Ta Ti O\n4 4 4 24\ndirect\n0.000362 0.746168 0.773850 Lu\n0.500362 0.253832 0.726150 Lu\n0.999638 0.253832 0.226150 Lu\n0.499638 0.746168 0.273850 Lu\n0.332671 0.819792 0.821796 Ta\n0.832671 0.180208 0.678204 Ta\n0.667329 0.180208 0.178204 Ta\n0.167329 0.819792 0.321796 Ta\n0.163831 0.314998 0.687228 Ti\n0.663831 0.685002 0.812772 Ti\n0.836169 0.685002 0.312772 Ti\n0.336169 0.314998 0.187228 Ti\n0.084259 0.421672 0.908678 O\n0.417134 0.922110 0.589085 O\n0.584259 0.578328 0.591322 O\n0.917134 0.077890 0.910915 O\n0.915741 0.578328 0.091322 O\n0.582866 0.077890 0.410915 O\n0.415741 0.421672 0.408678 O\n0.082866 0.922110 0.089085 O\n0.258779 0.144767 0.862941 O\n0.239170 0.648449 0.632205 O\n0.758779 0.855233 0.637059 O\n0.739170 0.351551 0.867795 O\n0.741221 0.855233 0.137059 O\n0.760830 0.351551 0.367795 O\n0.241221 0.144767 0.362941 O\n0.260830 0.648449 0.132205 O\n0.908408 0.974254 0.427931 O\n0.591189 0.475153 0.067836 O\n0.408408 0.025746 0.072069 O\n0.091189 0.524847 0.432164 O\n0.091592 0.025746 0.572069 O\n0.408811 0.524847 0.932164 O\n0.591592 0.974254 0.927931 O\n0.908811 0.475153 0.567836 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Lu",
"Ta",
"Ti",
"O"
],
"chemical_system": "Lu-O-Ta-Ti",
"density": 7.858894932535967,
"density_atomic": 0.08522706182094159,
"volume": 422.40104528810883,
"volume_molar": 7.065995977489239,
"formula_full": "Lu4 Ta4 Ti4 O24",
"formula_reduced": "LuTaTiO6",
"formula_anonymous": "ABCD6",
"energy": -347.75390722,
"energy_per_atom": -9.659830756111111,
"energy_above_hull": null,
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"spacegroup": 14
},
{
"id": "mp-1043604",
"created_at": "2022-09-04T14:41:23.501625Z",
"structure_string": "Mg4 Bi4 Sb4 O20\n1.0\n5.462883 -0.011254 0.000000\n-2.335569 7.668151 0.000000\n0.000000 0.000000 12.054459\nMg Bi Sb O\n4 4 4 20\ndirect\n0.621707 0.173512 0.920770 Mg\n0.378293 0.826488 0.079230 Mg\n0.878293 0.326488 0.420770 Mg\n0.121707 0.673512 0.579230 Mg\n0.107146 0.163171 0.096913 Bi\n0.892854 0.836829 0.903087 Bi\n0.607146 0.663171 0.403087 Bi\n0.392854 0.336829 0.596913 Bi\n0.787370 0.967647 0.643689 Sb\n0.212630 0.032353 0.356311 Sb\n0.712630 0.532353 0.143689 Sb\n0.287370 0.467647 0.856311 Sb\n0.554668 0.321599 0.064572 O\n0.012949 0.319522 0.940102 O\n0.473543 0.652954 0.182621 O\n0.757545 0.514622 0.523741 O\n0.796402 0.482246 0.292540 O\n0.296402 0.982246 0.207460 O\n0.512949 0.819522 0.559898 O\n0.487051 0.180478 0.440102 O\n0.242455 0.485378 0.476259 O\n0.945332 0.178401 0.564572 O\n0.203598 0.517754 0.707460 O\n0.445332 0.678401 0.935428 O\n0.054668 0.821599 0.435428 O\n0.703598 0.017754 0.792540 O\n0.742455 0.985378 0.023741 O\n0.257545 0.014622 0.976259 O\n0.526457 0.347046 0.817379 O\n0.987051 0.680478 0.059898 O\n0.026457 0.847046 0.682621 O\n0.973543 0.152954 0.317379 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Mg-O-Sb",
"density": 5.726021623905124,
"density_atomic": 0.0634106619968573,
"volume": 504.64699456356334,
"volume_molar": 9.49704761053979,
"formula_full": "Mg4 Bi4 Sb4 O20",
"formula_reduced": "MgBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -203.09119636,
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"energy_uncorrected": -189.35119636,
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"updated_at": "2021-11-28T01:35:19.427000Z",
"spacegroup": 14
},
{
"id": "mp-1195083",
"created_at": "2022-09-04T14:41:25.186408Z",
"structure_string": "Fe4 H48 C8 N8 Cl16\n1.0\n7.293192 0.000000 0.000000\n0.000000 7.300635 0.000000\n0.000000 0.000000 19.456716\nFe H C N Cl\n4 48 8 8 16\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.575452 0.568435 0.417637 H\n0.924548 0.931565 0.417637 H\n0.075452 0.431565 0.082363 H\n0.424548 0.068435 0.082363 H\n0.424548 0.431565 0.582363 H\n0.075452 0.068435 0.582363 H\n0.924548 0.568435 0.917637 H\n0.575452 0.931565 0.917637 H\n0.354896 0.516742 0.400875 H\n0.145104 0.983258 0.400875 H\n0.854896 0.483258 0.099125 H\n0.645104 0.016742 0.099125 H\n0.645104 0.483258 0.599125 H\n0.854896 0.016742 0.599125 H\n0.145104 0.516742 0.900875 H\n0.354896 0.983258 0.900875 H\n0.512328 0.351203 0.399025 H\n0.987672 0.148797 0.399025 H\n0.012328 0.648797 0.100975 H\n0.487672 0.851203 0.100975 H\n0.487672 0.648797 0.600975 H\n0.012328 0.851203 0.600975 H\n0.987672 0.351203 0.899025 H\n0.512328 0.148797 0.899025 H\n0.427725 0.437438 0.283127 H\n0.072275 0.062562 0.283127 H\n0.927725 0.562562 0.216873 H\n0.572275 0.937438 0.216873 H\n0.572275 0.562562 0.716873 H\n0.927725 0.937438 0.716873 H\n0.072275 0.437438 0.783127 H\n0.427725 0.062562 0.783127 H\n0.493943 0.667982 0.302918 H\n0.006057 0.832018 0.302918 H\n0.993943 0.332018 0.197082 H\n0.506057 0.167982 0.197082 H\n0.506057 0.332018 0.697082 H\n0.993943 0.167982 0.697082 H\n0.006057 0.667982 0.802918 H\n0.493943 0.832018 0.802918 H\n0.663273 0.490231 0.301047 H\n0.836727 0.009769 0.301047 H\n0.163273 0.509769 0.198953 H\n0.336727 0.990231 0.198953 H\n0.336727 0.509769 0.698953 H\n0.163273 0.990231 0.698953 H\n0.836727 0.490231 0.801047 H\n0.663273 0.009769 0.801047 H\n0.520502 0.523477 0.313204 C\n0.979498 0.976523 0.313204 C\n0.020502 0.476523 0.186796 C\n0.479498 0.023477 0.186796 C\n0.479498 0.476523 0.686796 C\n0.020502 0.023477 0.686796 C\n0.979498 0.523477 0.813204 C\n0.520502 0.976523 0.813204 C\n0.489197 0.488090 0.387268 N\n0.010803 0.011910 0.387268 N\n0.989197 0.511910 0.112732 N\n0.510803 0.988090 0.112732 N\n0.510803 0.511910 0.612732 N\n0.989197 0.988090 0.612732 N\n0.010803 0.488090 0.887268 N\n0.489197 0.011910 0.887268 N\n0.970932 0.533756 0.621869 Cl\n0.529068 0.966244 0.621869 Cl\n0.470932 0.466244 0.878131 Cl\n0.029068 0.033756 0.878131 Cl\n0.029068 0.466244 0.378131 Cl\n0.470932 0.033756 0.378131 Cl\n0.529068 0.533756 0.121869 Cl\n0.970932 0.966244 0.121869 Cl\n0.250000 0.750000 0.498393 Cl\n0.750000 0.250000 0.001607 Cl\n0.750000 0.250000 0.501607 Cl\n0.250000 0.750000 0.998393 Cl\n0.250000 0.250000 0.520732 Cl\n0.750000 0.750000 0.979268 Cl\n0.750000 0.750000 0.479268 Cl\n0.250000 0.250000 0.020732 Cl\n",
"nsites": 84,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
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"density": 1.6784541218881384,
"density_atomic": 0.08108330887789356,
"volume": 1035.9715354796238,
"volume_molar": 7.427102869061462,
"formula_full": "Fe4 H48 C8 N8 Cl16",
"formula_reduced": "FeH12C2(NCl2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -418.08107141,
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"updated_at": "2021-11-28T01:35:19.842000Z",
"spacegroup": 56
},
{
"id": "mp-557179",
"created_at": "2022-09-04T14:41:23.506025Z",
"structure_string": "Na2 Sb2 S4\n1.0\n2.794064 6.434393 0.000000\n-2.794064 6.434393 0.000000\n0.000000 2.582469 5.351777\nNa Sb S\n2 2 4\ndirect\n0.626328 0.626328 0.135444 Na\n0.373672 0.373672 0.864556 Na\n0.868626 0.868626 0.410560 Sb\n0.131374 0.131374 0.589440 Sb\n0.118299 0.118299 0.190124 S\n0.637343 0.637343 0.632446 S\n0.881701 0.881701 0.809876 S\n0.362657 0.362657 0.367554 S\n",
"nsites": 8,
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],
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"volume": 192.42962670989297,
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"formula_full": "Na2 Sb2 S4",
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"formula_anonymous": "ABC2",
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{
"id": "mp-541570",
"created_at": "2022-09-04T14:41:25.426461Z",
"structure_string": "Sr4 Zr4 Se12\n1.0\n3.992994 0.000000 0.000000\n0.000000 9.063053 0.000000\n0.000000 0.000000 14.655838\nSr Zr Se\n4 4 12\ndirect\n0.750000 0.059596 0.821536 Sr\n0.250000 0.940404 0.178464 Sr\n0.750000 0.559596 0.678464 Sr\n0.250000 0.440404 0.321536 Sr\n0.750000 0.330306 0.057392 Zr\n0.250000 0.669694 0.942608 Zr\n0.750000 0.830306 0.442608 Zr\n0.250000 0.169694 0.557392 Zr\n0.750000 0.480606 0.892249 Se\n0.250000 0.519394 0.107751 Se\n0.750000 0.980606 0.607751 Se\n0.250000 0.019394 0.392249 Se\n0.750000 0.339227 0.486700 Se\n0.250000 0.660773 0.513300 Se\n0.750000 0.839227 0.013300 Se\n0.250000 0.160773 0.986700 Se\n0.750000 0.210311 0.218969 Se\n0.250000 0.789689 0.781031 Se\n0.750000 0.710311 0.281031 Se\n0.250000 0.289689 0.718969 Se\n",
"nsites": 20,
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"formula_full": "Sr4 Zr4 Se12",
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{
"id": "mp-541141",
"created_at": "2022-09-04T14:41:23.269074Z",
"structure_string": "K12 Ir4 Cl24\n1.0\n7.593739 0.000000 0.000000\n0.000000 12.125828 0.000000\n0.000000 3.990824 12.105666\nK Ir Cl\n12 4 24\ndirect\n0.934323 0.386479 0.818251 K\n0.434323 0.113521 0.181749 K\n0.065677 0.613521 0.181749 K\n0.565677 0.886479 0.818251 K\n0.069175 0.734780 0.817316 K\n0.569175 0.765220 0.182684 K\n0.930825 0.265220 0.182684 K\n0.430825 0.234780 0.817316 K\n0.539820 0.641665 0.597744 K\n0.039820 0.858335 0.402256 K\n0.460180 0.358335 0.402256 K\n0.960180 0.141665 0.597744 K\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998131 0.619612 0.616064 Cl\n0.498131 0.880388 0.383936 Cl\n0.001869 0.380388 0.383936 Cl\n0.501869 0.119612 0.616064 Cl\n0.814002 0.639168 0.377264 Cl\n0.314002 0.860832 0.622736 Cl\n0.185998 0.360832 0.622736 Cl\n0.685998 0.139168 0.377264 Cl\n0.256000 0.599197 0.408167 Cl\n0.756000 0.900803 0.591833 Cl\n0.744000 0.400803 0.591833 Cl\n0.244000 0.099197 0.408167 Cl\n0.203466 0.898540 0.138911 Cl\n0.703466 0.601460 0.861089 Cl\n0.796534 0.101460 0.861089 Cl\n0.296534 0.398540 0.138911 Cl\n0.808909 0.005328 0.146248 Cl\n0.308909 0.494672 0.853752 Cl\n0.191091 0.994672 0.853752 Cl\n0.691091 0.505328 0.146248 Cl\n0.870823 0.821457 0.999882 Cl\n0.370823 0.678543 0.000118 Cl\n0.129177 0.178543 0.000118 Cl\n0.629177 0.321457 0.999882 Cl\n",
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"elements": [
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],
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"density": 3.1118242801467737,
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"formula_full": "K12 Ir4 Cl24",
"formula_reduced": "K3IrCl6",
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"updated_at": "2021-11-28T01:35:21.074000Z",
"spacegroup": 14
},
{
"id": "mp-553907",
"created_at": "2022-09-04T14:41:25.407263Z",
"structure_string": "Rb48 Ag16 O32\n1.0\n12.996473 0.000000 0.000000\n0.000000 13.034247 0.000000\n0.000000 0.000000 14.750435\nRb Ag O\n48 16 32\ndirect\n0.793341 0.511667 0.489605 Rb\n0.203367 0.301620 0.144358 Rb\n0.716783 0.021207 0.508841 Rb\n0.514938 0.799546 0.505964 Rb\n0.255000 0.043648 0.763160 Rb\n0.562223 0.577369 0.369077 Rb\n0.485062 0.299546 0.994036 Rb\n0.021871 0.783385 0.004630 Rb\n0.510621 0.996060 0.924904 Rb\n0.264094 0.543971 0.254192 Rb\n0.783217 0.978793 0.008841 Rb\n0.698499 0.299567 0.639449 Rb\n0.764094 0.956029 0.745808 Rb\n0.735906 0.043971 0.245808 Rb\n0.995814 0.711042 0.774674 Rb\n0.489379 0.496060 0.575096 Rb\n0.293341 0.988333 0.510395 Rb\n0.245000 0.956352 0.263160 Rb\n0.504186 0.288958 0.274674 Rb\n0.004186 0.211042 0.725326 Rb\n0.937777 0.422631 0.869077 Rb\n0.235906 0.456029 0.754192 Rb\n0.014938 0.700454 0.494036 Rb\n0.052732 0.748631 0.255301 Rb\n0.198499 0.200433 0.360551 Rb\n0.706659 0.488333 0.989605 Rb\n0.283217 0.521207 0.991159 Rb\n0.206659 0.011667 0.010395 Rb\n0.216783 0.478793 0.491159 Rb\n0.447268 0.251369 0.755301 Rb\n0.745000 0.543648 0.736840 Rb\n0.296633 0.698380 0.644358 Rb\n0.796633 0.801620 0.355642 Rb\n0.495814 0.788958 0.225326 Rb\n0.801501 0.700433 0.139449 Rb\n0.478129 0.216615 0.504630 Rb\n0.755000 0.456352 0.236840 Rb\n0.947268 0.248631 0.244699 Rb\n0.062223 0.922631 0.630923 Rb\n0.521871 0.716615 0.995370 Rb\n0.437777 0.077369 0.130923 Rb\n0.552732 0.751369 0.744699 Rb\n0.989379 0.003940 0.424904 Rb\n0.978129 0.283385 0.495370 Rb\n0.703367 0.198380 0.855642 Rb\n0.010621 0.503940 0.075096 Rb\n0.301501 0.799567 0.860551 Rb\n0.985062 0.200454 0.005964 Rb\n0.271822 0.766409 0.092192 Ag\n0.728178 0.266409 0.407808 Ag\n0.499188 0.502986 0.824207 Ag\n0.999321 0.989800 0.850157 Ag\n0.266698 0.743133 0.420534 Ag\n0.000679 0.489800 0.649843 Ag\n0.766698 0.756867 0.579466 Ag\n0.500679 0.010200 0.350157 Ag\n0.999188 0.997014 0.175793 Ag\n0.500812 0.002986 0.675793 Ag\n0.733302 0.243133 0.079466 Ag\n0.499321 0.510200 0.149843 Ag\n0.233302 0.256867 0.920534 Ag\n0.228178 0.233591 0.592192 Ag\n0.000812 0.497014 0.324207 Ag\n0.771822 0.733591 0.907808 Ag\n0.119495 0.120299 0.568817 O\n0.660818 0.843966 0.893515 O\n0.839182 0.156034 0.393515 O\n0.614058 0.901861 0.356479 O\n0.111175 0.109238 0.177522 O\n0.619495 0.379701 0.431183 O\n0.160818 0.656034 0.106485 O\n0.885942 0.098139 0.856479 O\n0.380505 0.879701 0.068817 O\n0.385696 0.116675 0.337785 O\n0.388825 0.890762 0.677522 O\n0.385942 0.401861 0.143521 O\n0.876708 0.868050 0.557587 O\n0.153263 0.853935 0.414686 O\n0.346737 0.146065 0.914686 O\n0.653263 0.646065 0.585314 O\n0.388886 0.615450 0.822929 O\n0.376708 0.631950 0.442413 O\n0.846737 0.353935 0.085314 O\n0.114304 0.883325 0.837785 O\n0.614304 0.616675 0.162215 O\n0.888886 0.884550 0.177071 O\n0.339182 0.343966 0.606485 O\n0.114058 0.598139 0.643521 O\n0.880505 0.620299 0.931183 O\n0.111114 0.384550 0.322929 O\n0.123292 0.368050 0.942413 O\n0.611114 0.115450 0.677071 O\n0.885696 0.383325 0.662215 O\n0.611175 0.390762 0.822478 O\n0.623292 0.131950 0.057587 O\n0.888825 0.609238 0.322478 O\n",
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"elements": [
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],
"chemical_system": "Ag-O-Rb",
"density": 4.2135138881003265,
"density_atomic": 0.03841978669684725,
"volume": 2498.712467028814,
"volume_molar": 15.67458145334831,
"formula_full": "Rb48 Ag16 O32",
"formula_reduced": "Rb3AgO2",
"formula_anonymous": "AB2C3",
"energy": -359.15969189,
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"updated_at": "2021-11-28T01:35:15.316000Z",
"spacegroup": 19
},
{
"id": "mp-1031708",
"created_at": "2022-09-04T14:41:23.271641Z",
"structure_string": "Ca1 Mg6 C1 O8\n1.0\n8.651816 0.000000 0.000000\n0.000000 4.331239 0.000000\n0.000000 0.000000 4.331239\nCa Mg C O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252428 0.000000 0.500000 Mg\n0.747572 0.000000 0.500000 Mg\n0.252428 0.500000 -0.000000 Mg\n0.747572 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 C\n0.263577 -0.000000 -0.000000 O\n0.736423 0.000000 0.000000 O\n0.250245 0.500000 0.500000 O\n0.749755 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"C",
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],
"chemical_system": "C-Ca-Mg-O",
"density": 3.3344208128521933,
"density_atomic": 0.09857990835007094,
"volume": 162.3048780201923,
"volume_molar": 6.108892634201426,
"formula_full": "Ca1 Mg6 C1 O8",
"formula_reduced": "CaMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -98.55701908,
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"updated_at": "2021-11-28T01:35:15.986000Z",
"spacegroup": 123
},
{
"id": "mp-1522321",
"created_at": "2022-09-04T14:41:27.900631Z",
"structure_string": "K4 Sr4 Ce4 Sb4 O24\n1.0\n8.476302 0.000000 0.000000\n0.000000 8.446450 0.000000\n0.000000 0.000000 8.438187\nK Sr Ce Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.013003 0.224814 0.263341 O\n0.986997 0.775186 0.263341 O\n0.986997 0.224814 0.736659 O\n0.013003 0.775186 0.736659 O\n0.253018 0.012181 0.235833 O\n0.253018 0.987819 0.764167 O\n0.746982 0.987819 0.235833 O\n0.746982 0.012181 0.764167 O\n0.236947 0.262075 0.012699 O\n0.763053 0.262075 0.987301 O\n0.236947 0.737925 0.987301 O\n0.763053 0.737925 0.012699 O\n0.486997 0.275186 0.236659 O\n0.513003 0.724814 0.236659 O\n0.513003 0.275186 0.763341 O\n0.486997 0.724814 0.763341 O\n0.246982 0.487819 0.264167 O\n0.246982 0.512181 0.735833 O\n0.753018 0.512181 0.264167 O\n0.753018 0.487819 0.735833 O\n0.263053 0.237925 0.487301 O\n0.736947 0.237925 0.512699 O\n0.263053 0.762075 0.512699 O\n0.736947 0.762075 0.487301 O\n",
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],
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"formula_full": "K4 Sr4 Ce4 Sb4 O24",
"formula_reduced": "KSrCeSbO6",
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"updated_at": "2021-11-28T01:35:20.245000Z",
"spacegroup": 48
}
]
}