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{
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"results": [
{
"id": "mp-850228",
"created_at": "2022-09-04T14:40:43.976836Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.184144 8.262072 0.000000\n-3.184144 8.262072 0.000000\n0.000000 4.131060 7.170945\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.758378 0.259156 0.283723 Li\n0.259156 0.758378 0.283723 Li\n0.598838 0.100093 0.016756 Li\n0.100093 0.598838 0.016756 Li\n0.891183 0.392318 0.698370 Li\n0.392318 0.891183 0.698370 Li\n0.820548 0.820548 0.371090 Mn\n0.320063 0.320063 0.371586 Mn\n0.993951 0.993951 0.641196 Mn\n0.185721 0.185721 0.988022 Mn\n0.685819 0.685819 0.988234 Mn\n0.495853 0.495853 0.639996 Fe\n0.418285 0.914240 0.334288 B\n0.914240 0.418285 0.334288 B\n0.582884 0.085160 0.666474 B\n0.085160 0.582884 0.666474 B\n0.000018 0.000018 0.000193 B\n0.499056 0.499056 0.999526 B\n0.539487 0.539487 0.112289 O\n0.039045 0.039045 0.115768 O\n0.958900 0.459364 0.140957 O\n0.459364 0.958900 0.140957 O\n0.903193 0.903193 0.077954 O\n0.402374 0.402374 0.079306 O\n0.323496 0.815150 0.442251 O\n0.815150 0.323496 0.442251 O\n0.970087 0.470373 0.419842 O\n0.470373 0.970087 0.419842 O\n0.624411 0.125174 0.472939 O\n0.125174 0.624411 0.472939 O\n0.555375 0.555375 0.805121 O\n0.057894 0.057894 0.806814 O\n0.487458 0.986472 0.777878 O\n0.986472 0.487458 0.777878 O\n0.637516 0.142651 0.747975 O\n0.142651 0.637516 0.747975 O\n",
"nsites": 36,
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"elements": [
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"density": 3.1909563281774056,
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"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
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"updated_at": "2021-11-28T01:35:08.849000Z",
"spacegroup": 8
},
{
"id": "mp-728897",
"created_at": "2022-09-04T14:40:43.978981Z",
"structure_string": "K8 P8 O32\n1.0\n14.889938 0.000000 0.000000\n0.000000 7.357924 0.000000\n0.000000 0.227772 7.726165\nK P O\n8 8 32\ndirect\n0.618179 0.365353 0.773872 K\n0.118179 0.634647 0.226128 K\n0.612353 0.670556 0.275894 K\n0.112353 0.329444 0.724106 K\n0.895623 0.206854 0.363653 K\n0.395623 0.793146 0.636347 K\n0.879536 0.906907 0.865152 K\n0.379536 0.093093 0.134848 K\n0.632915 0.178865 0.268556 P\n0.132915 0.821135 0.731444 P\n0.628448 0.869340 0.776235 P\n0.128448 0.130660 0.223765 P\n0.873022 0.405330 0.863864 P\n0.373022 0.594670 0.136136 P\n0.866295 0.714058 0.364303 P\n0.366295 0.285942 0.635697 P\n0.663376 0.316130 0.125239 O\n0.163376 0.683870 0.874761 O\n0.715672 0.085153 0.353720 O\n0.215672 0.914847 0.646280 O\n0.588736 0.288100 0.413524 O\n0.088736 0.711900 0.586476 O\n0.567369 0.039606 0.195809 O\n0.067369 0.960394 0.804191 O\n0.545913 0.978225 0.836973 O\n0.045913 0.021775 0.163027 O\n0.593334 0.747275 0.633710 O\n0.093334 0.252725 0.366290 O\n0.669192 0.757258 0.930162 O\n0.169192 0.242742 0.069838 O\n0.707402 0.994419 0.720163 O\n0.207402 0.005581 0.279837 O\n0.946727 0.531613 0.934722 O\n0.446727 0.468387 0.065278 O\n0.791793 0.513047 0.790234 O\n0.291793 0.486953 0.209766 O\n0.842669 0.276449 0.014379 O\n0.342669 0.723551 0.985621 O\n0.913125 0.294907 0.716674 O\n0.413125 0.705093 0.283326 O\n0.938131 0.582386 0.300039 O\n0.438131 0.417614 0.699961 O\n0.907573 0.829996 0.506531 O\n0.407573 0.170004 0.493469 O\n0.832179 0.841207 0.215020 O\n0.332179 0.158793 0.784980 O\n0.784138 0.605147 0.431674 O\n0.284138 0.394853 0.568326 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.1040566717555245,
"density_atomic": 0.05670600757705059,
"volume": 846.4711597757768,
"volume_molar": 10.619934319687871,
"formula_full": "K8 P8 O32",
"formula_reduced": "KPO4",
"formula_anonymous": "ABC4",
"energy": -308.02467248,
"energy_per_atom": -6.417180676666667,
"energy_above_hull": null,
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"energy_uncorrected": -286.04067248,
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"updated_at": "2021-11-28T01:35:08.573000Z",
"spacegroup": 4
},
{
"id": "mp-1189565",
"created_at": "2022-09-04T14:40:43.941854Z",
"structure_string": "Tb12 Os4\n1.0\n6.362124 0.000000 0.000000\n0.000000 7.395380 0.000000\n0.000000 0.000000 9.140612\nTb Os\n12 4\ndirect\n0.331001 0.676014 0.063847 Tb\n0.168999 0.176014 0.436153 Tb\n0.668999 0.323986 0.563847 Tb\n0.831001 0.823986 0.936153 Tb\n0.668999 0.323986 0.936153 Tb\n0.831001 0.823986 0.563847 Tb\n0.331001 0.676014 0.436153 Tb\n0.168999 0.176014 0.063847 Tb\n0.867542 0.538487 0.250000 Tb\n0.632458 0.038487 0.250000 Tb\n0.132458 0.461513 0.750000 Tb\n0.367542 0.961513 0.750000 Tb\n0.042361 0.884348 0.250000 Os\n0.457639 0.384348 0.250000 Os\n0.957639 0.115652 0.750000 Os\n0.542361 0.615652 0.750000 Os\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Os"
],
"chemical_system": "Os-Tb",
"density": 10.301511783895178,
"density_atomic": 0.037203353117924,
"volume": 430.0687615249242,
"volume_molar": 16.187091364887284,
"formula_full": "Tb12 Os4",
"formula_reduced": "Tb3Os",
"formula_anonymous": "AB3",
"energy": -104.3121862,
"energy_per_atom": -6.5195116375,
"energy_above_hull": null,
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"total_magnetization": 3.31e-05,
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"updated_at": "2021-11-28T01:35:08.259000Z",
"spacegroup": 62
},
{
"id": "mp-1104812",
"created_at": "2022-09-04T14:40:43.942730Z",
"structure_string": "Ho6 Sb2 O6\n1.0\n1.926716 6.526586 0.000000\n-1.926716 6.526586 0.000000\n0.000000 5.539261 10.297240\nHo Sb O\n6 2 6\ndirect\n0.120863 0.120863 0.556970 Ho\n0.879137 0.879137 0.443030 Ho\n0.342490 0.342490 0.207545 Ho\n0.657510 0.657510 0.792455 Ho\n0.871891 0.871891 0.901734 Ho\n0.128109 0.128109 0.098266 Ho\n0.382325 0.382325 0.680395 Sb\n0.617675 0.617675 0.319605 Sb\n0.310790 0.310790 0.409068 O\n0.689210 0.689210 0.590932 O\n0.335381 0.335381 0.015551 O\n0.664619 0.664619 0.984449 O\n0.936744 0.936744 0.191421 O\n0.063256 0.063256 0.808579 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"O"
],
"chemical_system": "Ho-O-Sb",
"density": 8.522197739528892,
"density_atomic": 0.05405967569474135,
"volume": 258.9730667097185,
"volume_molar": 11.139801862677107,
"formula_full": "Ho6 Sb2 O6",
"formula_reduced": "Ho3SbO3",
"formula_anonymous": "AB3C3",
"energy": -110.0948181,
"energy_per_atom": -7.8639155785714285,
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"energy_uncorrected": -105.5888181,
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"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.986000Z",
"spacegroup": 12
},
{
"id": "mp-1111510",
"created_at": "2022-09-04T14:40:43.946803Z",
"structure_string": "Na2 Cu1 Bi1 Cl6\n1.0\n0.000000 5.192425 5.192425\n5.192425 0.000000 5.192425\n5.192425 5.192425 0.000000\nNa Cu Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738638 0.261362 0.261362 Cl\n0.261362 0.261362 0.738638 Cl\n0.261362 0.738638 0.738638 Cl\n0.261362 0.738638 0.261362 Cl\n0.738638 0.261362 0.738638 Cl\n0.738638 0.738638 0.261362 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-Na",
"density": 3.150547577798821,
"density_atomic": 0.03571571161226064,
"volume": 279.98882140618355,
"volume_molar": 16.861320937345386,
"formula_full": "Na2 Cu1 Bi1 Cl6",
"formula_reduced": "Na2CuBiCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.87435255,
"energy_per_atom": -3.587435255,
"energy_above_hull": null,
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"band_gap": 1.1349999999999998,
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"total_magnetization": 8.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.719000Z",
"spacegroup": 225
},
{
"id": "mp-1233335",
"created_at": "2022-09-04T14:40:43.952474Z",
"structure_string": "Ca1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.958306 0.000000 0.000000\n0.000000 4.110241 0.000000\n0.000000 0.000000 17.605533\nCa Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.449051 Ca\n0.500000 0.500000 0.109798 Bi\n0.000000 0.000000 0.263413 Bi\n0.000000 0.000000 0.695103 Bi\n0.500000 0.500000 0.833537 Pb\n0.000000 0.000000 0.994696 W\n0.500000 0.500000 0.548704 Cl\n0.000000 0.000000 0.111233 O\n0.500000 0.000000 0.011932 O\n0.000000 0.500000 0.011864 O\n0.000000 0.000000 0.890189 O\n0.500000 0.000000 0.752929 O\n0.000000 0.500000 0.748652 O\n0.500000 0.000000 0.330062 O\n0.000000 0.500000 0.207783 O\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Ca",
"Bi",
"Pb",
"W",
"Cl",
"O"
],
"chemical_system": "Bi-Ca-Cl-O-Pb-W",
"density": 7.081403974359435,
"density_atomic": 0.052367932679024155,
"volume": 286.43483201711746,
"volume_molar": 11.49967251316024,
"formula_full": "Ca1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "CaBi3PbWClO8",
"formula_anonymous": "ABCDE3F8",
"energy": -97.24631355,
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"spacegroup": 25
},
{
"id": "mp-30123",
"created_at": "2022-09-04T14:40:43.956515Z",
"structure_string": "Hg16 Se8 O40\n1.0\n7.317527 0.000000 0.000000\n0.000000 9.791354 0.000000\n0.000000 4.833235 14.724863\nHg Se O\n16 8 40\ndirect\n0.882784 0.668540 0.142072 Hg\n0.382784 0.331460 0.357928 Hg\n0.117216 0.331460 0.857928 Hg\n0.617216 0.668540 0.642072 Hg\n0.635385 0.370386 0.112284 Hg\n0.135385 0.629614 0.387716 Hg\n0.364615 0.629614 0.887716 Hg\n0.864615 0.370386 0.612284 Hg\n0.882272 0.330426 0.355876 Hg\n0.382272 0.669574 0.144124 Hg\n0.117728 0.669574 0.644124 Hg\n0.617728 0.330426 0.855876 Hg\n0.635357 0.005968 0.376681 Hg\n0.135357 0.994032 0.123319 Hg\n0.364643 0.994032 0.623319 Hg\n0.864643 0.005968 0.876681 Hg\n0.653395 0.657131 0.377697 Se\n0.153395 0.342869 0.122303 Se\n0.346605 0.342869 0.622303 Se\n0.846605 0.657131 0.877697 Se\n0.652894 0.039216 0.113751 Se\n0.152894 0.960784 0.386249 Se\n0.347106 0.960784 0.886249 Se\n0.847106 0.039216 0.613751 Se\n0.815776 0.727211 0.300928 O\n0.315776 0.272789 0.199072 O\n0.184224 0.272789 0.699072 O\n0.684224 0.727211 0.800928 O\n0.632231 0.561121 0.150493 O\n0.132231 0.438879 0.349507 O\n0.367769 0.438879 0.849507 O\n0.867769 0.561121 0.650493 O\n0.727968 0.502770 0.450796 O\n0.227968 0.497230 0.049204 O\n0.272032 0.497230 0.549204 O\n0.772032 0.502770 0.950796 O\n0.960671 0.373737 0.172325 O\n0.460671 0.626263 0.327675 O\n0.039329 0.626263 0.827675 O\n0.597872 0.210503 0.044556 O\n0.539329 0.373737 0.672325 O\n0.130617 0.758719 0.162884 O\n0.369383 0.758719 0.662884 O\n0.869383 0.241281 0.837116 O\n0.105562 0.227234 0.061717 O\n0.605562 0.772766 0.438283 O\n0.894438 0.772766 0.938283 O\n0.394438 0.227234 0.561717 O\n0.183811 0.028270 0.937953 O\n0.683811 0.971730 0.562047 O\n0.816189 0.971730 0.062047 O\n0.316189 0.028270 0.437953 O\n0.769617 0.059508 0.709651 O\n0.269617 0.940492 0.790349 O\n0.230383 0.940492 0.290349 O\n0.730383 0.059508 0.209651 O\n0.532939 0.062879 0.876924 O\n0.032939 0.937121 0.623076 O\n0.467061 0.937121 0.123076 O\n0.967061 0.062879 0.376924 O\n0.902128 0.210503 0.544556 O\n0.402128 0.789497 0.955444 O\n0.097872 0.789497 0.455444 O\n0.630617 0.241281 0.337116 O\n",
"nsites": 64,
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"elements": [
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"Se",
"O"
],
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"density": 7.053018072383519,
"density_atomic": 0.060662684492394724,
"volume": 1055.0143063323167,
"volume_molar": 9.927257275854641,
"formula_full": "Hg16 Se8 O40",
"formula_reduced": "Hg2SeO5",
"formula_anonymous": "AB2C5",
"energy": -289.67640826,
"energy_per_atom": -4.5261938790625,
"energy_above_hull": null,
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"band_gap": 0.7907,
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"updated_at": "2021-11-28T01:35:09.680000Z",
"spacegroup": 14
},
{
"id": "mp-1079481",
"created_at": "2022-09-04T14:40:43.957960Z",
"structure_string": "Al2 S2 Br6\n1.0\n3.967391 -6.871723 0.000000\n3.967391 6.871723 0.000000\n0.000000 0.000000 6.968014\nAl S Br\n2 2 6\ndirect\n0.333333 0.666667 0.830613 Al\n0.666667 0.333333 0.169387 Al\n0.333333 0.666667 0.159616 S\n0.666667 0.333333 0.840384 S\n0.171347 0.342694 0.747861 Br\n0.171347 0.828653 0.747861 Br\n0.657306 0.828653 0.747861 Br\n0.828653 0.657306 0.252139 Br\n0.828653 0.171347 0.252139 Br\n0.342694 0.171347 0.252139 Br\n",
"nsites": 10,
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"elements": [
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"S",
"Br"
],
"chemical_system": "Al-Br-S",
"density": 2.6114983800174425,
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"volume": 379.93531117741725,
"volume_molar": 22.88023923604808,
"formula_full": "Al2 S2 Br6",
"formula_reduced": "AlSBr3",
"formula_anonymous": "ABC3",
"energy": -34.11953277,
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"updated_at": "2021-11-28T01:35:07.306000Z",
"spacegroup": 164
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{
"id": "mp-1076182",
"created_at": "2022-09-04T14:40:43.968433Z",
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"updated_at": "2021-11-28T01:35:11.665000Z",
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},
{
"id": "mp-1106127",
"created_at": "2022-09-04T14:40:43.973970Z",
"structure_string": "Ba4 Dy2 In2 Se10\n1.0\n2.160779 -9.548186 0.000000\n2.160779 9.548186 0.000000\n0.000000 0.000000 13.519105\nBa Dy In Se\n4 2 2 10\ndirect\n0.132491 0.867509 0.813742 Ba\n0.867509 0.132491 0.313742 Ba\n0.117194 0.882806 0.181322 Ba\n0.882806 0.117194 0.681322 Ba\n0.211315 0.788685 0.517919 Dy\n0.788685 0.211315 0.017919 Dy\n0.447613 0.552387 0.937045 In\n0.552387 0.447613 0.437045 In\n0.356165 0.643835 0.500494 Se\n0.643835 0.356165 0.000494 Se\n0.290961 0.709039 0.156836 Se\n0.709039 0.290961 0.656836 Se\n0.312855 0.687145 0.869718 Se\n0.687145 0.312855 0.369718 Se\n0.504980 0.495020 0.765857 Se\n0.495020 0.504980 0.265857 Se\n0.050519 0.949481 0.550787 Se\n0.949481 0.050519 0.050787 Se\n",
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{
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"structure_string": "Si34 O68\n1.0\n7.140284 -12.367335 0.000000\n7.140284 12.367335 0.000000\n0.000000 0.000000 11.468936\nSi O\n34 68\ndirect\n0.333333 0.666667 0.859536 Si\n0.666667 0.333333 0.859536 Si\n0.666667 0.333333 0.140464 Si\n0.333333 0.666667 0.140464 Si\n0.738752 0.869376 0.000000 Si\n0.869376 0.738752 0.000000 Si\n0.869376 0.130624 0.000000 Si\n0.130624 0.869376 0.000000 Si\n0.130624 0.261248 0.000000 Si\n0.261248 0.130624 0.000000 Si\n0.389830 0.389830 0.640007 Si\n0.610170 0.000000 0.640007 Si\n0.000000 0.610170 0.640007 Si\n0.000000 0.389830 0.640007 Si\n0.610170 0.000000 0.359993 Si\n0.610170 0.610170 0.640007 Si\n0.389830 0.000000 0.640007 Si\n0.610170 0.610170 0.359993 Si\n0.000000 0.389830 0.359993 Si\n0.000000 0.610170 0.359993 Si\n0.389830 0.389830 0.359993 Si\n0.389830 0.000000 0.359993 Si\n0.417503 0.208752 0.773310 Si\n0.791248 0.208752 0.773310 Si\n0.791248 0.582497 0.773310 Si\n0.208752 0.417503 0.773310 Si\n0.582497 0.791248 0.226690 Si\n0.582497 0.791248 0.773310 Si\n0.208752 0.791248 0.773310 Si\n0.791248 0.582497 0.226690 Si\n0.791248 0.208752 0.226690 Si\n0.208752 0.791248 0.226690 Si\n0.208752 0.417503 0.226690 Si\n0.417503 0.208752 0.226690 Si\n0.666667 0.333333 0.000000 O\n0.333333 0.666667 0.000000 O\n0.000000 0.500000 0.674867 O\n0.500000 0.500000 0.674867 O\n0.500000 0.000000 0.674867 O\n0.000000 0.500000 0.325133 O\n0.500000 0.500000 0.325133 O\n0.500000 0.000000 0.325133 O\n0.815167 0.000000 0.000000 O\n0.815167 0.815167 0.000000 O\n0.000000 0.184833 0.000000 O\n0.000000 0.815167 0.000000 O\n0.184833 0.184833 0.000000 O\n0.184833 0.000000 0.000000 O\n0.623128 0.000000 0.500000 O\n0.623128 0.623128 0.500000 O\n0.000000 0.376872 0.500000 O\n0.000000 0.623128 0.500000 O\n0.376872 0.376872 0.500000 O\n0.376872 0.000000 0.500000 O\n0.338184 0.169092 0.885593 O\n0.830908 0.169092 0.885593 O\n0.830908 0.661816 0.885593 O\n0.169092 0.338184 0.885593 O\n0.661816 0.830908 0.114407 O\n0.661816 0.830908 0.885593 O\n0.169092 0.830908 0.885593 O\n0.830908 0.661816 0.114407 O\n0.830908 0.169092 0.114407 O\n0.169092 0.830908 0.114407 O\n0.169092 0.338184 0.114407 O\n0.338184 0.169092 0.114407 O\n0.542989 0.271495 0.186366 O\n0.728505 0.271495 0.186366 O\n0.106045 0.393405 0.306419 O\n0.712640 0.106045 0.306419 O\n0.393405 0.287360 0.306419 O\n0.606595 0.712640 0.306419 O\n0.287360 0.893955 0.306419 O\n0.712640 0.606595 0.693581 O\n0.893955 0.287360 0.693581 O\n0.893955 0.606595 0.306419 O\n0.393405 0.106045 0.693581 O\n0.606595 0.893955 0.693581 O\n0.287360 0.393405 0.693581 O\n0.106045 0.712640 0.693581 O\n0.893955 0.606595 0.693581 O\n0.287360 0.893955 0.693581 O\n0.606595 0.712640 0.693581 O\n0.393405 0.287360 0.693581 O\n0.712640 0.106045 0.693581 O\n0.287360 0.393405 0.306419 O\n0.106045 0.712640 0.306419 O\n0.106045 0.393405 0.693581 O\n0.606595 0.893955 0.306419 O\n0.393405 0.106045 0.306419 O\n0.712640 0.606595 0.306419 O\n0.893955 0.287360 0.306419 O\n0.542989 0.271495 0.813634 O\n0.271495 0.542989 0.813634 O\n0.271495 0.728505 0.813634 O\n0.728505 0.271495 0.813634 O\n0.728505 0.457011 0.813634 O\n0.271495 0.728505 0.186366 O\n0.457011 0.728505 0.186366 O\n0.457011 0.728505 0.813634 O\n0.271495 0.542989 0.186366 O\n0.728505 0.457011 0.186366 O\n",
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{
"id": "mp-29103",
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"structure_string": "Cs4 Al4 Br16\n1.0\n7.749206 0.000000 0.000000\n0.000000 10.243082 0.000000\n0.000000 0.000000 12.594726\nCs Al Br\n4 4 16\ndirect\n0.250000 0.325322 0.679179 Cs\n0.750000 0.674678 0.320821 Cs\n0.750000 0.825322 0.820821 Cs\n0.250000 0.174678 0.179179 Cs\n0.250000 0.693028 0.070906 Al\n0.250000 0.806972 0.570906 Al\n0.750000 0.193028 0.429094 Al\n0.750000 0.306972 0.929094 Al\n0.507510 0.328186 0.417343 Br\n0.992490 0.171814 0.917343 Br\n0.492490 0.828186 0.082657 Br\n0.007510 0.671814 0.582657 Br\n0.250000 0.582371 0.910906 Br\n0.750000 0.417629 0.089094 Br\n0.750000 0.082371 0.589094 Br\n0.250000 0.917629 0.410906 Br\n0.250000 0.552727 0.216131 Br\n0.750000 0.447273 0.783869 Br\n0.750000 0.052727 0.283869 Br\n0.250000 0.947273 0.716131 Br\n0.007510 0.828186 0.082657 Br\n0.507510 0.171814 0.917343 Br\n0.992490 0.328186 0.417343 Br\n0.492490 0.671814 0.582657 Br\n",
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}
]
}