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{
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"results": [
{
"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,
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"elements": [
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"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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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.116000Z",
"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,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -262.19640826,
"band_gap": 0.7907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067957,
"is_theoretical": false,
"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,
"nelements": 3,
"elements": [
"Al",
"S",
"Br"
],
"chemical_system": "Al-Br-S",
"density": 2.6114983800174425,
"density_atomic": 0.026320270071792117,
"volume": 379.93531117741725,
"volume_molar": 22.88023923604808,
"formula_full": "Al2 S2 Br6",
"formula_reduced": "AlSBr3",
"formula_anonymous": "ABC3",
"energy": -34.11953277,
"energy_per_atom": -3.411953277,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.90953277,
"band_gap": 0.1478999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9953167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.306000Z",
"spacegroup": 164
},
{
"id": "mp-1076182",
"created_at": "2022-09-04T14:40:43.968433Z",
"structure_string": "Sr24 Ca8 Mn20 Fe12 O80\n1.0\n0.000528 -0.014731 11.107780\n11.189149 0.006274 0.000732\n-5.586504 15.982496 -5.574567\nSr Ca Mn Fe O\n24 8 20 12 80\ndirect\n0.308076 0.059327 0.609674 Sr\n0.307900 0.558056 0.609851 Sr\n0.808355 0.058818 0.609928 Sr\n0.810548 0.558307 0.610535 Sr\n0.196373 0.439832 0.388543 Sr\n0.199342 0.442351 0.893585 Sr\n0.196639 0.941435 0.388414 Sr\n0.698597 0.441230 0.388807 Sr\n0.701088 0.442977 0.893136 Sr\n0.699049 0.940873 0.389688 Sr\n0.700063 0.941247 0.892518 Sr\n0.058334 0.299413 0.110172 Sr\n0.060803 0.301916 0.610413 Sr\n0.058853 0.800651 0.610959 Sr\n0.557385 0.300839 0.608694 Sr\n0.556552 0.799396 0.109597 Sr\n0.557919 0.800870 0.608731 Sr\n0.447696 0.197420 0.387685 Sr\n0.450816 0.200304 0.892863 Sr\n0.447106 0.697821 0.388296 Sr\n0.450462 0.701562 0.893827 Sr\n0.948287 0.196942 0.386538 Sr\n0.948563 0.200163 0.892517 Sr\n0.947164 0.696473 0.386963 Sr\n0.304375 0.061335 0.104119 Ca\n0.304900 0.562808 0.105525 Ca\n0.804002 0.061168 0.103272 Ca\n0.804650 0.562100 0.104446 Ca\n0.202706 0.938509 0.897746 Ca\n0.056885 0.791629 0.103383 Ca\n0.556567 0.292609 0.105077 Ca\n0.953372 0.708240 0.897773 Ca\n0.003683 0.000043 0.499790 Mn\n0.002837 0.499496 0.499029 Mn\n0.256663 0.250603 0.003082 Mn\n0.252350 0.249299 0.498907 Mn\n0.104960 0.089040 0.242303 Mn\n0.113751 0.094129 0.755456 Mn\n0.109136 0.598539 0.246457 Mn\n0.110898 0.604522 0.756148 Mn\n0.607877 0.098031 0.246729 Mn\n0.613632 0.096908 0.751372 Mn\n0.607089 0.591471 0.245665 Mn\n0.615064 0.598505 0.751590 Mn\n0.362930 0.402575 0.246729 Mn\n0.362881 0.406285 0.754497 Mn\n0.354010 0.900902 0.244910 Mn\n0.359888 0.903594 0.753035 Mn\n0.854144 0.400638 0.242938 Mn\n0.863747 0.407304 0.753025 Mn\n0.860109 0.901086 0.244749 Mn\n0.866760 0.898438 0.752033 Mn\n0.006979 0.000361 0.002449 Fe\n0.006221 0.502452 0.003048 Fe\n0.505355 0.002122 0.002817 Fe\n0.502583 0.000373 0.499431 Fe\n0.506604 0.500905 0.004859 Fe\n0.502859 0.499036 0.498384 Fe\n0.254607 0.751626 0.002060 Fe\n0.251133 0.749643 0.499262 Fe\n0.756114 0.252180 0.004181 Fe\n0.754105 0.250140 0.499256 Fe\n0.758037 0.751915 0.003882 Fe\n0.753962 0.749337 0.499837 Fe\n0.124837 0.123109 0.494634 O\n0.130142 0.119986 0.991940 O\n0.123224 0.621792 0.495388 O\n0.122376 0.624689 0.992525 O\n0.625773 0.123783 0.495292 O\n0.624992 0.124972 0.997122 O\n0.625793 0.623568 0.495363 O\n0.628106 0.622716 0.996192 O\n0.137428 0.379552 0.010378 O\n0.129829 0.376347 0.503901 O\n0.133883 0.878827 0.010053 O\n0.127595 0.877771 0.504036 O\n0.634160 0.379721 0.013588 O\n0.630800 0.376442 0.504657 O\n0.635879 0.881291 0.010397 O\n0.629323 0.876071 0.502695 O\n0.373732 0.123989 0.494904 O\n0.373372 0.121974 0.995102 O\n0.373675 0.621350 0.494898 O\n0.374813 0.620144 0.997000 O\n0.877312 0.121504 0.495841 O\n0.876259 0.119625 0.994445 O\n0.876443 0.621183 0.495167 O\n0.879382 0.624218 0.993904 O\n0.384525 0.379729 0.014377 O\n0.377629 0.375031 0.502621 O\n0.380377 0.886035 0.010375 O\n0.378074 0.877827 0.503090 O\n0.882138 0.385346 0.011097 O\n0.880948 0.377441 0.502458 O\n0.886830 0.880851 0.011996 O\n0.880313 0.878494 0.503264 O\n0.084967 0.086374 0.132598 O\n0.080847 0.082887 0.643076 O\n0.083285 0.591949 0.134118 O\n0.072715 0.584376 0.642133 O\n0.580029 0.091761 0.135407 O\n0.574479 0.081143 0.635471 O\n0.580621 0.587698 0.135310 O\n0.574206 0.580930 0.636151 O\n0.441599 0.419613 0.364141 O\n0.441087 0.417573 0.868842 O\n0.433968 0.922919 0.361350 O\n0.442040 0.917969 0.867386 O\n0.932648 0.418497 0.356753 O\n0.940275 0.412982 0.865511 O\n0.937762 0.919115 0.358125 O\n0.945992 0.908836 0.866704 O\n0.326378 0.288006 0.133330 O\n0.326208 0.307097 0.641815 O\n0.324994 0.790870 0.134712 O\n0.319500 0.805362 0.636549 O\n0.827301 0.287396 0.133224 O\n0.829995 0.309696 0.637497 O\n0.830280 0.789147 0.134270 O\n0.825808 0.803744 0.635101 O\n0.181035 0.186834 0.355903 O\n0.193070 0.203586 0.868566 O\n0.181641 0.694697 0.363566 O\n0.194777 0.708947 0.869387 O\n0.684678 0.193399 0.362970 O\n0.689328 0.198687 0.866314 O\n0.686470 0.690040 0.361837 O\n0.695595 0.698621 0.865518 O\n0.431444 0.061497 0.239287 O\n0.439571 0.062546 0.751467 O\n0.430342 0.568376 0.240279 O\n0.444705 0.566809 0.753120 O\n0.929974 0.064934 0.237953 O\n0.939778 0.064941 0.752174 O\n0.928291 0.561610 0.238228 O\n0.940055 0.578246 0.760652 O\n0.188886 0.440326 0.248463 O\n0.191823 0.442449 0.753686 O\n0.178560 0.922002 0.239957 O\n0.188113 0.931134 0.760269 O\n0.677071 0.422776 0.240482 O\n0.691408 0.434337 0.750881 O\n0.690627 0.937882 0.247934 O\n0.693418 0.935883 0.751645 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.575835016726322,
"density_atomic": 0.07251190891385659,
"volume": 1985.880694039796,
"volume_molar": 8.305036855607046,
"formula_full": "Sr24 Ca8 Mn20 Fe12 O80",
"formula_reduced": "Sr6Ca2Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1092.16422745,
"energy_per_atom": -7.584473801736111,
"energy_above_hull": null,
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"energy_uncorrected": -976.77222745,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.665000Z",
"spacegroup": 1
},
{
"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",
"nsites": 18,
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"elements": [
"Ba",
"Dy",
"In",
"Se"
],
"chemical_system": "Ba-Dy-In-Se",
"density": 5.636575660019457,
"density_atomic": 0.032267353530397745,
"volume": 557.8393648875772,
"volume_molar": 18.663262093455508,
"formula_full": "Ba4 Dy2 In2 Se10",
"formula_reduced": "Ba2DyInSe5",
"formula_anonymous": "ABC2D5",
"energy": -91.20318642,
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"updated_at": "2021-11-28T01:35:11.221000Z",
"spacegroup": 36
},
{
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