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{
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"results": [
{
"id": "mp-757143",
"created_at": "2022-09-04T14:41:57.393164Z",
"structure_string": "Li4 Mn6 F20\n1.0\n3.055648 9.284521 0.000000\n-3.055648 9.284521 0.000000\n0.000000 2.668326 7.459860\nLi Mn F\n4 6 20\ndirect\n0.434816 0.434816 0.442437 Li\n0.285272 0.285272 0.510723 Li\n0.714728 0.714728 0.489277 Li\n0.565184 0.565184 0.557563 Li\n0.914323 0.914323 0.487115 Mn\n0.183632 0.183632 0.990096 Mn\n0.816368 0.816368 0.009904 Mn\n0.085677 0.085677 0.512885 Mn\n0.751687 0.248313 0.000000 Mn\n0.248313 0.751687 0.000000 Mn\n0.480661 0.480661 0.178029 F\n0.975777 0.975777 0.187794 F\n0.859914 0.859914 0.761647 F\n0.580746 0.130397 0.467721 F\n0.130397 0.580746 0.467721 F\n0.662451 0.133656 0.014876 F\n0.133656 0.662451 0.014876 F\n0.219340 0.219340 0.741929 F\n0.780660 0.780660 0.258071 F\n0.866344 0.337549 0.985124 F\n0.337549 0.866344 0.985124 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.419254 0.869603 0.532279 F\n0.869603 0.419254 0.532279 F\n0.140086 0.140086 0.238353 F\n0.024223 0.024223 0.812206 F\n0.519339 0.519339 0.821971 F\n0.241390 0.758610 0.500000 F\n0.758610 0.241390 0.500000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.892713147434024,
"density_atomic": 0.07087576435120696,
"volume": 423.2758584633045,
"volume_molar": 8.496755999919522,
"formula_full": "Li4 Mn6 F20",
"formula_reduced": "Li2Mn3F10",
"formula_anonymous": "A2B3C10",
"energy": -186.61025316,
"energy_per_atom": -6.220341772,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -167.36225316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9989429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.606000Z",
"spacegroup": 12
},
{
"id": "mp-1302799",
"created_at": "2022-09-04T14:41:57.392935Z",
"structure_string": "Li6 Mn6 Te2 O16\n1.0\n5.282174 -1.752936 2.570130\n7.158836 -1.202999 -8.081206\n3.481360 4.338595 2.571905\nLi Mn Te O\n6 6 2 16\ndirect\n0.469010 0.016867 0.032945 Li\n0.531009 0.482932 0.467181 Li\n0.980850 0.984096 0.514794 Li\n0.019592 0.515927 0.984915 Li\n0.000184 0.749958 0.749958 Li\n0.999918 0.249895 0.250097 Li\n0.500051 0.249870 0.249970 Mn\n0.496104 0.998372 0.502270 Mn\n0.503957 0.501756 0.997913 Mn\n0.999857 0.249942 0.750064 Mn\n0.000058 0.750133 0.250036 Mn\n0.500051 0.750172 0.749974 Mn\n0.998627 0.999939 0.000975 Te\n0.001275 0.500055 0.498949 Te\n0.228287 0.643003 0.924031 O\n0.281456 0.142879 0.370370 O\n0.772036 0.857016 0.575847 O\n0.718115 0.357112 0.129863 O\n0.225582 0.384720 0.170644 O\n0.213668 0.891045 0.668438 O\n0.786871 0.883975 0.108361 O\n0.777978 0.391314 0.605467 O\n0.779207 0.607529 0.378035 O\n0.770549 0.107142 0.885885 O\n0.774163 0.115303 0.329320 O\n0.786448 0.608967 0.831494 O\n0.213170 0.615989 0.391654 O\n0.221805 0.108753 0.894631 O\n0.220830 0.892514 0.121837 O\n0.229292 0.392820 0.614074 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.29679595244846,
"density_atomic": 0.08796695527171094,
"volume": 341.03715318253853,
"volume_molar": 6.84591246951643,
"formula_full": "Li6 Mn6 Te2 O16",
"formula_reduced": "Li3Mn3TeO8",
"formula_anonymous": "AB3C3D8",
"energy": -212.48627348,
"energy_per_atom": -7.082875782666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.48627348,
"band_gap": 0.6681999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0036804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.943000Z",
"spacegroup": 15
},
{
"id": "mp-1104357",
"created_at": "2022-09-04T14:41:57.450724Z",
"structure_string": "K4 Mo2 S4 O4\n1.0\n3.585251 5.772300 0.000000\n-3.585251 5.772300 0.000000\n0.000000 5.412543 8.470477\nK Mo S O\n4 2 4 4\ndirect\n0.768520 0.660475 0.665533 K\n0.339525 0.231480 0.834467 K\n0.231480 0.339525 0.334467 K\n0.660475 0.768520 0.165533 K\n0.074772 0.925228 0.750000 Mo\n0.925228 0.074772 0.250000 Mo\n0.243092 0.725276 0.938615 S\n0.274724 0.756908 0.561385 S\n0.756908 0.274724 0.061385 S\n0.725276 0.243092 0.438615 S\n0.084931 0.217144 0.668414 O\n0.782856 0.915069 0.831586 O\n0.915069 0.782856 0.331586 O\n0.217144 0.084931 0.168414 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Mo",
"S",
"O"
],
"chemical_system": "K-Mo-O-S",
"density": 2.560137080396235,
"density_atomic": 0.03993205977479421,
"volume": 350.5954884109694,
"volume_molar": 15.080967007370045,
"formula_full": "K4 Mo2 S4 O4",
"formula_reduced": "K2Mo(SO)2",
"formula_anonymous": "AB2C2D2",
"energy": -84.70976318,
"energy_per_atom": -6.05069737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.54576318,
"band_gap": 2.2395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.656000Z",
"spacegroup": 15
},
{
"id": "mp-1097350",
"created_at": "2022-09-04T14:41:57.492938Z",
"structure_string": "Ta1 Al1 Tc2\n1.0\n-4.751727 5.429262 7.677155\n4.751727 -5.429262 7.677155\n4.751727 5.429262 -7.677155\nTa Al Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Al\n0.000000 0.263839 0.263839 Tc\n0.000000 0.736161 0.736161 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Al",
"Tc"
],
"chemical_system": "Al-Ta-Tc",
"density": 0.8466462719872648,
"density_atomic": 0.005049023706438727,
"volume": 792.2323666056534,
"volume_molar": 119.2733706581792,
"formula_full": "Ta1 Al1 Tc2",
"formula_reduced": "TaAlTc2",
"formula_anonymous": "ABC2",
"energy": -22.20009086,
"energy_per_atom": -5.550022715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.20009086,
"band_gap": 0.3270999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2052786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.706000Z",
"spacegroup": 71
},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.238786357302388,
"density_atomic": 0.0889075144525645,
"volume": 1754.6323385660708,
"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1183.99537107,
"energy_per_atom": -7.589713917115384,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1080.75937107,
"band_gap": 0.1736999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
"id": "mp-1103799",
"created_at": "2022-09-04T14:41:57.506393Z",
"structure_string": "Dy6 Sb2 O6\n1.0\n1.934521 6.570512 0.000000\n-1.934521 6.570512 0.000000\n0.000000 5.579953 10.373815\nDy Sb O\n6 2 6\ndirect\n0.120695 0.120695 0.557125 Dy\n0.879305 0.879305 0.442875 Dy\n0.342128 0.342128 0.207521 Dy\n0.657872 0.657872 0.792479 Dy\n0.871954 0.871954 0.901597 Dy\n0.128046 0.128046 0.098403 Dy\n0.382343 0.382343 0.680605 Sb\n0.617657 0.617657 0.319395 Sb\n0.936741 0.936741 0.192091 O\n0.063259 0.063259 0.807909 O\n0.335418 0.335418 0.015861 O\n0.664582 0.664582 0.984139 O\n0.310286 0.310286 0.408904 O\n0.689714 0.689714 0.591096 O\n",
"nsites": 14,
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"elements": [
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-O-Sb",
"density": 8.27701896788261,
"density_atomic": 0.05308684063660696,
"volume": 263.71883939813995,
"volume_molar": 11.343942656567375,
"formula_full": "Dy6 Sb2 O6",
"formula_reduced": "Dy3SbO3",
"formula_anonymous": "AB3C3",
"energy": -110.09884974,
"energy_per_atom": -7.864203552857143,
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"updated_at": "2021-11-28T01:35:32.076000Z",
"spacegroup": 12
},
{
"id": "mp-675929",
"created_at": "2022-09-04T14:41:57.507758Z",
"structure_string": "Ti1 Fe2 Se4\n1.0\n5.925307 0.348246 -1.335824\n-1.086485 4.956449 -3.852814\n0.600673 -1.755911 6.194469\nTi Fe Se\n1 2 4\ndirect\n0.209742 0.780672 0.282264 Ti\n0.519311 0.362683 0.905051 Fe\n0.911486 0.218077 0.674050 Fe\n0.779105 0.755290 0.043983 Se\n0.244536 0.419622 0.655357 Se\n0.649965 0.824525 0.532888 Se\n0.185856 0.139130 0.906406 Se\n",
"nsites": 7,
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"elements": [
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"Fe",
"Se"
],
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"density": 5.451662378906306,
"density_atomic": 0.048341648691895556,
"volume": 144.80267407953642,
"volume_molar": 12.457458367591027,
"formula_full": "Ti1 Fe2 Se4",
"formula_reduced": "Ti(FeSe2)2",
"formula_anonymous": "AB2C4",
"energy": -44.21556389,
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"energy_above_hull": null,
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"energy_uncorrected": -42.32756389,
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"updated_at": "2021-11-28T01:35:40.196000Z",
"spacegroup": 2
},
{
"id": "mp-7166",
"created_at": "2022-09-04T14:41:57.508358Z",
"structure_string": "Pr3 Tl1 C1\n1.0\n5.871802 0.000000 0.000000\n0.000000 5.871802 0.000000\n0.000000 0.000000 5.871802\nPr Tl C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Tl",
"C"
],
"chemical_system": "C-Pr-Tl",
"density": 5.242219788296817,
"density_atomic": 0.024697659380564493,
"volume": 202.44833419051386,
"volume_molar": 24.383447302455902,
"formula_full": "Pr3 Tl1 C1",
"formula_reduced": "Pr3TlC",
"formula_anonymous": "ABC3",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.760000Z",
"spacegroup": 60
}
]
}