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{
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{
"id": "mp-1184305",
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"structure_string": "Gd2 Ga1 Ag1\n1.0\n0.000000 3.659476 3.659476\n3.659476 0.000000 3.659476\n3.659476 3.659476 0.000000\nGd Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-7469",
"created_at": "2022-09-04T14:48:15.251376Z",
"structure_string": "Na4 Cu4 O4\n1.0\n-4.433819 4.433819 2.363770\n4.433819 -4.433819 2.363770\n4.433819 4.433819 -2.363770\nNa Cu O\n4 4 4\ndirect\n0.174202 0.500000 0.674202 Na\n0.500000 0.825798 0.325798 Na\n0.500000 0.174202 0.674202 Na\n0.825798 0.500000 0.325798 Na\n0.148720 0.148720 0.297441 Cu\n0.148720 0.851280 0.000000 Cu\n0.851280 0.148720 0.000000 Cu\n0.851280 0.851280 0.702559 Cu\n0.705551 0.000000 0.705551 O\n0.000000 0.294449 0.294449 O\n0.000000 0.705551 0.705551 O\n0.294449 0.000000 0.294449 O\n",
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"formula_full": "Na4 Cu4 O4",
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{
"id": "mp-677067",
"created_at": "2022-09-04T14:48:15.204338Z",
"structure_string": "Ca3 Al4 Si8 Cl2 O24\n1.0\n9.417198 0.000000 0.000000\n-0.856955 9.447620 0.000000\n-0.702917 -0.992917 9.496883\nCa Al Si Cl O\n3 4 8 2 24\ndirect\n0.978397 0.978056 0.053807 Ca\n0.781375 0.748757 0.793569 Ca\n0.240666 0.209900 0.234396 Ca\n0.101608 0.884987 0.334424 Al\n0.669360 0.887299 0.108585 Al\n0.119723 0.656934 0.886840 Al\n0.883737 0.322937 0.109843 Al\n0.326779 0.882209 0.095248 Si\n0.103335 0.876035 0.671491 Si\n0.884073 0.669002 0.107817 Si\n0.107242 0.307774 0.885277 Si\n0.892471 0.116832 0.333932 Si\n0.324634 0.091127 0.876224 Si\n0.889857 0.106352 0.669917 Si\n0.670760 0.105394 0.887418 Si\n0.418961 0.231113 0.434401 Cl\n0.641545 0.549557 0.649745 Cl\n0.789558 0.002634 0.224511 O\n0.248135 0.888851 0.237697 O\n0.721173 0.953529 0.942998 O\n0.952400 0.954085 0.713457 O\n0.495428 0.902911 0.127731 O\n0.120216 0.870922 0.508962 O\n0.077630 0.720683 0.724477 O\n0.723930 0.716874 0.073549 O\n0.965457 0.775324 0.236370 O\n0.268201 0.755267 0.977164 O\n0.965135 0.723537 0.967223 O\n0.124007 0.476304 0.891266 O\n0.893838 0.504037 0.115971 O\n0.042994 0.249736 0.032228 O\n0.001548 0.235769 0.747159 O\n0.265785 0.247321 0.877704 O\n0.897605 0.273147 0.281846 O\n0.742184 0.233008 0.998632 O\n0.871206 0.107578 0.500698 O\n0.496267 0.099963 0.868583 O\n0.277561 0.038031 0.031032 O\n0.052945 0.062203 0.300299 O\n0.733256 0.106592 0.731428 O\n0.239020 0.977427 0.756080 O\n",
"nsites": 41,
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"elements": [
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"density_atomic": 0.04852422977273117,
"volume": 844.9387077760581,
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"formula_full": "Ca3 Al4 Si8 Cl2 O24",
"formula_reduced": "Ca3Al4Si8(ClO12)2",
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"spacegroup": 1
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{
"id": "mp-1120811",
"created_at": "2022-09-04T14:48:15.216469Z",
"structure_string": "Ca16 O24\n1.0\n9.474120 0.000000 0.000000\n-3.770711 8.704306 0.000000\n-3.790944 -3.715847 7.863834\nCa O\n16 24\ndirect\n0.216212 0.466982 0.245473 Ca\n0.976138 0.751869 0.228770 Ca\n0.780881 0.532359 0.747083 Ca\n0.251795 0.231449 0.480165 Ca\n0.719279 0.969237 0.252951 Ca\n0.748176 0.769373 0.519297 Ca\n0.250462 0.733261 0.985016 Ca\n0.747335 0.267978 0.019659 Ca\n0.281072 0.026634 0.748726 Ca\n0.524930 0.248337 0.271677 Ca\n0.473836 0.752494 0.724521 Ca\n0.027010 0.250995 0.779729 Ca\n0.995336 0.494158 0.495652 Ca\n0.995632 0.998512 0.998493 Ca\n0.506440 0.504048 0.002970 Ca\n0.503619 0.002566 0.502109 Ca\n0.260248 0.240291 0.234755 O\n0.974980 0.004045 0.244882 O\n0.529418 0.021950 0.762593 O\n0.466458 0.722418 0.470415 O\n0.024789 0.763712 0.008931 O\n0.757493 0.519829 0.489011 O\n0.741842 0.732975 0.263940 O\n0.751382 0.504354 0.972738 O\n0.970366 0.232000 0.992708 O\n0.760592 0.227216 0.257728 O\n0.501284 0.741885 0.977979 O\n0.770077 0.030082 0.525863 O\n0.528222 0.272655 0.528061 O\n0.238559 0.976534 0.479669 O\n0.029320 0.000560 0.754963 O\n0.261297 0.264406 0.743090 O\n0.262415 0.505286 0.027343 O\n0.235981 0.763884 0.743789 O\n0.483671 0.255653 0.012437 O\n0.998863 0.476088 0.738934 O\n0.245435 0.482905 0.506126 O\n0.004782 0.525391 0.261560 O\n0.733791 0.756192 0.761386 O\n0.470584 0.979443 0.238810 O\n",
"nsites": 40,
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"elements": [
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"density": 2.62521308091353,
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"volume": 648.496100209335,
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"formula_full": "Ca16 O24",
"formula_reduced": "Ca2O3",
"formula_anonymous": "A2B3",
"energy": -248.12615718,
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{
"id": "mp-1174523",
"created_at": "2022-09-04T14:48:15.227388Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.883391 0.000000 0.000000\n-1.493388 6.349194 0.000000\n-2.940029 -1.475003 5.734233\nLi Mn Co O\n7 2 3 12\ndirect\n0.242355 0.173475 0.663600 Li\n0.757645 0.826525 0.336400 Li\n0.246520 0.499101 0.995122 Li\n0.756193 0.175584 0.664034 Li\n0.243807 0.824416 0.335966 Li\n0.753480 0.500899 0.004878 Li\n0.000000 0.500000 0.500000 Li\n0.997978 0.832596 0.828943 Mn\n0.002022 0.167404 0.171057 Mn\n0.500000 0.500000 0.500000 Co\n0.484527 0.820779 0.823445 Co\n0.515473 0.179221 0.176555 Co\n0.353147 0.845775 0.064438 O\n0.866177 0.521642 0.745527 O\n0.358244 0.169372 0.402556 O\n0.883200 0.848129 0.069990 O\n0.390847 0.517428 0.752372 O\n0.873102 0.159647 0.390427 O\n0.133823 0.478358 0.254473 O\n0.646853 0.154225 0.935562 O\n0.126898 0.840353 0.609573 O\n0.609153 0.482572 0.247628 O\n0.116800 0.151871 0.930010 O\n0.641756 0.830628 0.597444 O\n",
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],
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"density_atomic": 0.11204425596675402,
"volume": 214.20107432478576,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"spacegroup": 2
},
{
"id": "mp-755114",
"created_at": "2022-09-04T14:48:15.251001Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.405585 4.719521 0.000000\n-3.405585 4.719521 0.000000\n0.000000 2.770207 7.079620\nFe O F\n6 1 11\ndirect\n0.659597 0.642015 0.847269 Fe\n0.335234 0.326357 0.668934 Fe\n0.673643 0.664766 0.331066 Fe\n0.357985 0.340403 0.152731 Fe\n0.002282 0.997718 0.500000 Fe\n0.978835 0.021165 0.000000 Fe\n0.690798 0.309202 0.000000 O\n0.631286 0.016267 0.674868 F\n0.983733 0.368714 0.325132 F\n0.905393 0.895280 0.305132 F\n0.236488 0.238626 0.969171 F\n0.563462 0.569797 0.633338 F\n0.761374 0.763512 0.030829 F\n0.430203 0.436538 0.366662 F\n0.104720 0.094607 0.694868 F\n0.375827 0.976807 0.326396 F\n0.023193 0.624173 0.673604 F\n0.285948 0.714052 0.000000 F\n",
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"density": 4.086464512901977,
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"formula_full": "Fe6 O1 F11",
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{
"id": "mp-1224282",
"created_at": "2022-09-04T14:48:15.261310Z",
"structure_string": "Hf1 Se1 S1\n1.0\n-1.856736 -3.216025 -0.000036\n-3.713532 0.000035 -0.000039\n-0.000104 -0.000053 -6.541794\nHf Se S\n1 1 1\ndirect\n0.000005 0.000005 0.012203 Hf\n0.333342 0.333341 0.763417 Se\n0.666653 0.666654 0.224380 S\n",
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"formula_full": "Hf1 Se1 S1",
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{
"id": "mp-1195746",
"created_at": "2022-09-04T14:48:15.280329Z",
"structure_string": "Mg8 Si8 O24\n1.0\n8.896421 0.000000 0.000000\n0.000000 5.228710 0.000000\n0.000000 0.647749 9.384384\nMg Si O\n8 8 24\ndirect\n0.598958 0.250000 0.000000 Mg\n0.401042 0.750000 0.000000 Mg\n0.237785 0.250000 0.000000 Mg\n0.762215 0.750000 0.000000 Mg\n0.099029 0.250000 0.500000 Mg\n0.900971 0.750000 0.500000 Mg\n0.734706 0.250000 0.500000 Mg\n0.265294 0.750000 0.500000 Mg\n0.589923 0.635883 0.705358 Si\n0.589923 0.864117 0.294642 Si\n0.410077 0.364117 0.294642 Si\n0.410077 0.135883 0.705358 Si\n0.910340 0.060440 0.791108 Si\n0.910340 0.439560 0.208892 Si\n0.089660 0.939560 0.208892 Si\n0.089660 0.560440 0.791108 Si\n0.591966 0.603401 0.879739 O\n0.591966 0.896599 0.120261 O\n0.408034 0.396599 0.120261 O\n0.408034 0.103401 0.879739 O\n0.739268 0.552785 0.622223 O\n0.739268 0.947215 0.377777 O\n0.260732 0.447215 0.377777 O\n0.260732 0.052785 0.622223 O\n0.452894 0.440813 0.650827 O\n0.452894 0.059187 0.349173 O\n0.547106 0.559187 0.349173 O\n0.547106 0.940813 0.650827 O\n0.092066 0.575490 0.616926 O\n0.092066 0.924510 0.383074 O\n0.907934 0.424510 0.383074 O\n0.907934 0.075490 0.616926 O\n0.241559 0.588589 0.879471 O\n0.241559 0.911411 0.120529 O\n0.758441 0.411411 0.120529 O\n0.758441 0.088589 0.879471 O\n0.958587 0.758503 0.846145 O\n0.958587 0.741497 0.153855 O\n0.041413 0.241497 0.153855 O\n0.041413 0.258503 0.846145 O\n",
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"formula_full": "Mg8 Si8 O24",
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{
"id": "mp-1246769",
"created_at": "2022-09-04T14:48:15.292866Z",
"structure_string": "Mg2 Mn2 Mo2 S8\n1.0\n6.440301 0.000976 3.720096\n2.135811 6.010784 3.740695\n0.025771 0.043462 7.395592\nMg Mn Mo S\n2 2 2 8\ndirect\n0.880097 0.869825 0.869880 Mg\n0.119925 0.130162 0.130112 Mg\n0.500027 0.499982 0.999999 Mn\n0.499920 0.000030 0.500027 Mn\n0.500013 0.499996 0.499996 Mo\n0.999997 0.500001 0.500000 Mo\n0.739704 0.736772 0.736803 S\n0.257093 0.264522 0.721249 S\n0.257122 0.721226 0.264496 S\n0.713262 0.263258 0.263202 S\n0.742881 0.278762 0.735499 S\n0.286748 0.736747 0.736778 S\n0.260305 0.263222 0.263200 S\n0.742910 0.735489 0.278759 S\n",
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"formula_full": "Mg2 Mn2 Mo2 S8",
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{
"id": "mp-1202085",
"created_at": "2022-09-04T14:48:15.215300Z",
"structure_string": "Th6 Cd30\n1.0\n5.006229 -8.671043 0.000000\n5.006229 8.671043 0.000000\n0.000000 0.000000 10.124904\nTh Cd\n6 30\ndirect\n0.192202 0.807798 0.250000 Th\n0.192202 0.384405 0.250000 Th\n0.615595 0.807798 0.250000 Th\n0.807798 0.192202 0.750000 Th\n0.807798 0.615595 0.750000 Th\n0.384405 0.192202 0.750000 Th\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.468637 Cd\n0.666667 0.333333 0.531363 Cd\n0.666667 0.333333 0.968637 Cd\n0.333333 0.666667 0.031363 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.566270 0.433730 0.250000 Cd\n0.566270 0.132540 0.250000 Cd\n0.867460 0.433730 0.250000 Cd\n0.433730 0.566270 0.750000 Cd\n0.433730 0.867460 0.750000 Cd\n0.132540 0.566270 0.750000 Cd\n0.843692 0.156308 0.403916 Cd\n0.843692 0.687385 0.403916 Cd\n0.312615 0.156308 0.403916 Cd\n0.156308 0.843692 0.596084 Cd\n0.156308 0.312615 0.596084 Cd\n0.687385 0.843692 0.596084 Cd\n0.156308 0.843692 0.903916 Cd\n0.156308 0.312615 0.903916 Cd\n0.687385 0.843692 0.903916 Cd\n0.843692 0.156308 0.096084 Cd\n0.843692 0.687385 0.096084 Cd\n0.312615 0.156308 0.096084 Cd\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-Th",
"density": 9.000544573464984,
"density_atomic": 0.04095430303102626,
"volume": 879.0285106970819,
"volume_molar": 14.704537287419424,
"formula_full": "Th6 Cd30",
"formula_reduced": "ThCd5",
"formula_anonymous": "AB5",
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"updated_at": "2021-11-28T01:38:24.990000Z",
"spacegroup": 194
},
{
"id": "mp-1222431",
"created_at": "2022-09-04T14:48:15.216535Z",
"structure_string": "Lu1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.670434\n-4.196651 4.150568 2.335216\n-4.196651 -4.150568 -2.335216\nLu Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.367629 0.367629 Cr\n0.000000 0.632371 0.632371 Cr\n0.722733 0.777267 0.222733 Fe\n0.277267 0.222733 0.777267 Fe\n0.500000 0.773886 0.773886 Fe\n0.500000 0.226114 0.226114 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641602 0.358398 0.641602 Fe\n0.358398 0.641602 0.358398 Fe\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cr-Fe-Lu",
"density": 8.546517827304912,
"density_atomic": 0.0798998069237425,
"volume": 162.70377239343497,
"volume_molar": 7.537115534894365,
"formula_full": "Lu1 Cr2 Fe10",
"formula_reduced": "Lu(CrFe5)2",
"formula_anonymous": "AB2C10",
"energy": -108.66225577,
"energy_per_atom": -8.35863505923077,
"energy_above_hull": null,
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"energy_uncorrected": -108.66225577,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:51.957000Z",
"spacegroup": 71
},
{
"id": "mp-1520867",
"created_at": "2022-09-04T14:48:15.219156Z",
"structure_string": "Na1 Gd1 Mg1 Fe1 O6\n1.0\n-3.262947 -0.000000 4.714704\n1.974142 -2.772874 4.746445\n1.974142 2.772874 4.746445\nNa Gd Mg Fe O\n1 1 1 1 6\ndirect\n0.958085 0.664993 0.664993 Na\n0.412875 0.143392 0.143392 Gd\n0.780926 0.405863 0.405863 Mg\n0.282076 0.823025 0.823025 Fe\n0.479814 0.364726 0.364726 O\n0.606396 0.625413 0.625413 O\n0.414378 0.134820 0.737945 O\n0.075536 0.054573 0.545251 O\n0.075536 0.545251 0.054573 O\n0.414378 0.737945 0.134820 O\n",
"nsites": 10,
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"elements": [
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"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-Mg-Na-O",
"density": 4.3037551728559125,
"density_atomic": 0.07272397665946001,
"volume": 137.50623191064443,
"volume_molar": 8.280818839431046,
"formula_full": "Na1 Gd1 Mg1 Fe1 O6",
"formula_reduced": "NaGdMgFeO6",
"formula_anonymous": "ABCDE6",
"energy": -75.74557105,
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"updated_at": "2021-11-28T01:40:11.173000Z",
"spacegroup": 8
}
]
}