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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=167",
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"results": [
{
"id": "mp-740930",
"created_at": "2022-09-04T14:41:54.705888Z",
"structure_string": "La2 P6 H12 O12\n1.0\n6.936761 0.000000 0.000000\n1.697413 7.099366 0.000000\n2.034679 0.537030 8.550782\nLa P H O\n2 6 12 12\ndirect\n0.734332 0.411868 0.641570 La\n0.265668 0.588132 0.358430 La\n0.891921 0.870294 0.679634 P\n0.108079 0.129706 0.320366 P\n0.270916 0.231169 0.695105 P\n0.729084 0.768831 0.304895 P\n0.358580 0.704737 0.926842 P\n0.641420 0.295263 0.073158 P\n0.775424 0.830388 0.831721 H\n0.224576 0.169612 0.168279 H\n0.020205 0.038823 0.974563 H\n0.979795 0.961177 0.025437 H\n0.323076 0.071717 0.603969 H\n0.676924 0.928283 0.396031 H\n0.361476 0.167784 0.825811 H\n0.638524 0.832216 0.174189 H\n0.252448 0.891186 0.914613 H\n0.747552 0.108814 0.085387 H\n0.212212 0.594443 0.934074 H\n0.787788 0.405557 0.065926 H\n0.928024 0.692699 0.586871 O\n0.071976 0.307301 0.413129 O\n0.781352 0.060446 0.616432 O\n0.218648 0.939554 0.383568 O\n0.381077 0.383949 0.601379 O\n0.618923 0.616051 0.398621 O\n0.041777 0.290223 0.752329 O\n0.958223 0.709777 0.247671 O\n0.518605 0.678463 0.775605 O\n0.481395 0.321537 0.224395 O\n0.422424 0.677502 0.084303 O\n0.577576 0.322498 0.915697 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"La",
"P",
"H",
"O"
],
"chemical_system": "H-La-O-P",
"density": 2.6331487489791257,
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"volume": 421.0969852499086,
"volume_molar": 7.924704121208103,
"formula_full": "La2 P6 H12 O12",
"formula_reduced": "LaP3(HO)6",
"formula_anonymous": "AB3C6D6",
"energy": -196.46261556,
"energy_per_atom": -6.13945673625,
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"band_gap": 1.2776999999999998,
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"updated_at": "2021-11-28T01:35:32.288000Z",
"spacegroup": 2
},
{
"id": "mp-1043589",
"created_at": "2022-09-04T14:41:54.709393Z",
"structure_string": "Zn4 Bi4 Sb4 O20\n1.0\n5.434039 -0.009950 0.000000\n-2.322622 7.704554 0.000000\n0.000000 0.000000 12.167637\nZn Bi Sb O\n4 4 4 20\ndirect\n0.616634 0.170135 0.919379 Zn\n0.383366 0.829865 0.080621 Zn\n0.883366 0.329865 0.419379 Zn\n0.116634 0.670135 0.580621 Zn\n0.108455 0.165533 0.096966 Bi\n0.891545 0.834467 0.903034 Bi\n0.608455 0.665533 0.403034 Bi\n0.391545 0.334467 0.596966 Bi\n0.788474 0.965333 0.643717 Sb\n0.211526 0.034667 0.356283 Sb\n0.711526 0.534667 0.143717 Sb\n0.288474 0.465333 0.856283 Sb\n0.551487 0.322782 0.067553 O\n0.015707 0.318741 0.941351 O\n0.468163 0.654841 0.182470 O\n0.757583 0.514458 0.521794 O\n0.795867 0.487600 0.292459 O\n0.295867 0.987600 0.207541 O\n0.515707 0.818741 0.558649 O\n0.484293 0.181259 0.441351 O\n0.242417 0.485542 0.478206 O\n0.948513 0.177218 0.567553 O\n0.204133 0.512400 0.707541 O\n0.448513 0.677218 0.932447 O\n0.051487 0.822782 0.432447 O\n0.704133 0.012400 0.792459 O\n0.742417 0.985542 0.021794 O\n0.257583 0.014458 0.978206 O\n0.531837 0.345159 0.817530 O\n0.984293 0.681259 0.058649 O\n0.031837 0.845159 0.682470 O\n0.968163 0.154841 0.317530 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb-Zn",
"density": 6.211734530775633,
"density_atomic": 0.06285115623431918,
"volume": 509.1394004065553,
"volume_molar": 9.581591049094618,
"formula_full": "Zn4 Bi4 Sb4 O20",
"formula_reduced": "ZnBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -189.92817113,
"energy_per_atom": -5.9352553478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -176.18817113,
"band_gap": 2.3091000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.057000Z",
"spacegroup": 14
},
{
"id": "mp-1226859",
"created_at": "2022-09-04T14:41:54.712926Z",
"structure_string": "In4 Cu3 Ag1 Te8\n1.0\n6.366895 0.000087 0.000297\n3.183788 3.181045 6.320893\n3.183614 -9.538262 6.318524\nIn Cu Ag Te\n4 3 1 8\ndirect\n0.250206 0.373446 0.126716 In\n0.249780 0.876678 0.623210 In\n0.499823 0.249658 0.748693 In\n0.500157 0.750236 0.251350 In\n0.750110 0.125017 0.375007 Cu\n0.998693 0.000274 0.000940 Cu\n0.001296 0.499733 0.499077 Cu\n0.749948 0.625039 0.874999 Ag\n0.355545 0.707930 0.054461 Te\n0.375462 0.204692 0.544671 Te\n0.874909 0.419367 0.329768 Te\n0.882475 0.935882 0.827051 Te\n0.109443 0.296376 0.940913 Te\n0.088906 0.812969 0.437756 Te\n0.653719 0.559839 0.677535 Te\n0.659529 0.062863 0.187854 Te\n",
"nsites": 16,
"nelements": 4,
"elements": [
"In",
"Cu",
"Ag",
"Te"
],
"chemical_system": "Ag-Cu-In-Te",
"density": 5.77036653436191,
"density_atomic": 0.031260888742461496,
"volume": 511.82166098391457,
"volume_molar": 19.264138040388335,
"formula_full": "In4 Cu3 Ag1 Te8",
"formula_reduced": "In4Cu3AgTe8",
"formula_anonymous": "AB3C4D8",
"energy": -58.94975255,
"energy_per_atom": -3.684359534375,
"energy_above_hull": null,
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"energy_uncorrected": -55.57375255,
"band_gap": 0.0186999999999999,
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"total_magnetization": 0.0024884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.261000Z",
"spacegroup": 1
},
{
"id": "mp-1008661",
"created_at": "2022-09-04T14:41:54.722233Z",
"structure_string": "Au1 C1\n1.0\n1.625520 -2.815483 0.000000\n1.625520 2.815483 0.000000\n0.000000 0.000000 2.926102\nAu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333333 0.666667 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Au",
"C"
],
"chemical_system": "Au-C",
"density": 12.95637362834994,
"density_atomic": 0.07467329449696186,
"volume": 26.78333684716926,
"volume_molar": 8.064651225807394,
"formula_full": "Au1 C1",
"formula_reduced": "AuC",
"formula_anonymous": "AB",
"energy": -8.00759774,
"energy_per_atom": -4.00379887,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -8.00759774,
"band_gap": 0.0,
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"total_magnetization": 0.0003241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.531000Z",
"spacegroup": 187
},
{
"id": "mp-773009",
"created_at": "2022-09-04T14:41:54.723712Z",
"structure_string": "Li5 Mn5 P6 O24\n1.0\n8.531150 0.000000 0.000000\n4.095394 7.548115 0.000000\n4.023556 2.469432 7.308821\nLi Mn P O\n5 5 6 24\ndirect\n0.167217 0.153632 0.160459 Li\n0.653236 0.849688 0.244971 Li\n0.325934 0.155350 0.808583 Li\n0.149042 0.803306 0.336639 Li\n0.816361 0.339289 0.132477 Li\n0.010301 0.998609 0.995245 Mn\n0.639971 0.648561 0.645081 Mn\n0.503495 0.487986 0.509545 Mn\n0.849083 0.859565 0.855388 Mn\n0.349518 0.345502 0.350837 Mn\n0.552308 0.251450 0.940793 P\n0.241137 0.944289 0.557827 P\n0.950862 0.542136 0.245919 P\n0.033216 0.468087 0.745131 P\n0.740750 0.039678 0.445054 P\n0.459997 0.748211 0.053065 P\n0.297702 0.105885 0.524638 O\n0.110712 0.498004 0.315248 O\n0.520363 0.304441 0.100781 O\n0.745649 0.081356 0.936110 O\n0.399071 0.194460 0.961643 O\n0.583504 0.407608 0.751091 O\n0.087425 0.924672 0.748628 O\n0.411388 0.752550 0.574693 O\n0.988187 0.619127 0.820241 O\n0.751421 0.569981 0.392885 O\n0.036449 0.275900 0.899185 O\n0.785594 0.999691 0.611780 O\n0.186011 0.965900 0.404565 O\n0.933246 0.745217 0.106265 O\n0.237014 0.437377 0.606364 O\n0.985125 0.394432 0.175931 O\n0.581094 0.241034 0.423083 O\n0.902207 0.058223 0.261215 O\n0.421901 0.598061 0.249983 O\n0.611072 0.807767 0.043344 O\n0.268327 0.911479 0.053807 O\n0.524149 0.678731 0.896860 O\n0.892185 0.524597 0.651036 O\n0.674782 0.891171 0.463609 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.102093773258594,
"density_atomic": 0.08498975538403974,
"volume": 470.6449597278358,
"volume_molar": 7.085725488663896,
"formula_full": "Li5 Mn5 P6 O24",
"formula_reduced": "Li5Mn5(PO4)6",
"formula_anonymous": "A5B5C6D24",
"energy": -306.99620364,
"energy_per_atom": -7.674905090999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -282.16820364,
"band_gap": 0.5603999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9994174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.882000Z",
"spacegroup": 1
},
{
"id": "mp-739866",
"created_at": "2022-09-04T14:41:54.725228Z",
"structure_string": "Mn4 C32 Br16 N8\n1.0\n8.341031 0.000000 0.000000\n0.000000 11.889298 0.000000\n0.000000 0.000000 16.308065\nMn C Br N\n4 32 16 8\ndirect\n0.250000 0.748929 0.089485 Mn\n0.250000 0.248929 0.410515 Mn\n0.750000 0.251071 0.910515 Mn\n0.750000 0.751071 0.589485 Mn\n0.250000 0.738787 0.365116 C\n0.250000 0.238787 0.134884 C\n0.750000 0.261213 0.634884 C\n0.750000 0.761213 0.865116 C\n0.250000 0.582711 0.477869 C\n0.250000 0.082711 0.022131 C\n0.750000 0.417289 0.522131 C\n0.750000 0.917289 0.977869 C\n0.336601 0.621167 0.349179 C\n0.163399 0.121167 0.150821 C\n0.836601 0.378833 0.650821 C\n0.663399 0.878833 0.849179 C\n0.663399 0.378833 0.650821 C\n0.836601 0.878833 0.849179 C\n0.163399 0.621167 0.349179 C\n0.336601 0.121167 0.150821 C\n0.250000 0.029595 0.770395 C\n0.250000 0.529595 0.729605 C\n0.750000 0.970405 0.229605 C\n0.750000 0.470405 0.270395 C\n0.250000 0.874304 0.581560 C\n0.250000 0.374304 0.918440 C\n0.750000 0.125696 0.418440 C\n0.750000 0.625696 0.081560 C\n0.371048 0.026842 0.716587 C\n0.128952 0.526842 0.783413 C\n0.871048 0.973158 0.283413 C\n0.628952 0.473158 0.216587 C\n0.628952 0.973158 0.283413 C\n0.871048 0.473158 0.216587 C\n0.128952 0.026842 0.716587 C\n0.371048 0.526842 0.783413 C\n0.250000 0.562749 0.097336 Br\n0.250000 0.062749 0.402664 Br\n0.750000 0.437251 0.902664 Br\n0.750000 0.937251 0.597336 Br\n0.250000 0.803460 0.957420 Br\n0.250000 0.303460 0.542580 Br\n0.750000 0.196540 0.042580 Br\n0.750000 0.696540 0.457420 Br\n0.035059 0.811534 0.158011 Br\n0.464941 0.311534 0.341989 Br\n0.535059 0.188466 0.841989 Br\n0.964941 0.688466 0.658011 Br\n0.964941 0.188466 0.841989 Br\n0.535059 0.688466 0.658011 Br\n0.464941 0.811534 0.158011 Br\n0.035059 0.311534 0.341989 Br\n0.250000 0.675006 0.442275 N\n0.250000 0.175006 0.057725 N\n0.750000 0.324994 0.557725 N\n0.750000 0.824994 0.942275 N\n0.250000 0.967220 0.608973 N\n0.250000 0.467220 0.891027 N\n0.750000 0.032780 0.391027 N\n0.750000 0.532780 0.108973 N\n",
"nsites": 60,
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"elements": [
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"C",
"Br",
"N"
],
"chemical_system": "Br-C-Mn-N",
"density": 2.0479963699691015,
"density_atomic": 0.03709991108201825,
"volume": 1617.254549946376,
"volume_molar": 16.232224240879212,
"formula_full": "Mn4 C32 Br16 N8",
"formula_reduced": "MnC8(Br2N)2",
"formula_anonymous": "AB2C4D8",
"energy": -333.72965491,
"energy_per_atom": -5.562160915166667,
"energy_above_hull": null,
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"band_gap": 0.0785,
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"updated_at": "2021-11-28T01:35:34.794000Z",
"spacegroup": 62
},
{
"id": "mp-1106289",
"created_at": "2022-09-04T14:41:54.727199Z",
"structure_string": "Ga14 Pd6\n1.0\n-4.438151 4.438151 4.438151\n4.438151 -4.438151 4.438151\n4.438151 4.438151 -4.438151\nGa Pd\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.000000 0.327558 Ga\n0.000000 0.327558 0.000000 Ga\n0.327558 0.000000 0.000000 Ga\n0.672442 0.672442 0.672442 Ga\n0.000000 0.000000 0.672442 Ga\n0.000000 0.672442 0.000000 Ga\n0.672442 0.000000 0.000000 Ga\n0.327558 0.327558 0.327558 Ga\n0.656120 0.656120 0.000000 Pd\n0.343880 0.000000 0.343880 Pd\n0.000000 0.343880 0.343880 Pd\n0.343880 0.343880 0.000000 Pd\n0.656120 0.000000 0.656120 Pd\n0.000000 0.656120 0.656120 Pd\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd",
"density": 7.667594348388678,
"density_atomic": 0.0571957529564254,
"volume": 349.67631277163196,
"volume_molar": 10.528999879742765,
"formula_full": "Ga14 Pd6",
"formula_reduced": "Ga7Pd3",
"formula_anonymous": "A3B7",
"energy": -82.38461107,
"energy_per_atom": -4.1192305535000004,
"energy_above_hull": null,
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"total_magnetization": 3.25e-05,
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"updated_at": "2021-11-28T01:35:31.794000Z",
"spacegroup": 229
},
{
"id": "mp-20646",
"created_at": "2022-09-04T14:41:54.815491Z",
"structure_string": "Sm1 Mn2 Ge2\n1.0\n-2.000514 2.000514 5.501346\n2.000514 -2.000514 5.501346\n2.000514 2.000514 -5.501346\nSm Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.621808 0.621808 0.000000 Ge\n0.378192 0.378192 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
"Ge"
],
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"density": 7.646189314991602,
"density_atomic": 0.05677509411328176,
"volume": 88.06678488323841,
"volume_molar": 10.607011496950038,
"formula_full": "Sm1 Mn2 Ge2",
"formula_reduced": "Sm(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -34.68292339,
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"updated_at": "2021-11-28T01:35:35.938000Z",
"spacegroup": 139
},
{
"id": "mp-1210977",
"created_at": "2022-09-04T14:41:54.736402Z",
"structure_string": "Li2 Mn4 Te2 O12\n1.0\n5.139683 0.000000 0.000000\n-0.120264 5.182181 0.000000\n-0.333641 -0.007583 8.706951\nLi Mn Te O\n2 4 2 12\ndirect\n0.509750 0.501331 0.905765 Li\n0.567342 0.893359 0.189227 Li\n0.510278 0.991970 0.687234 Mn\n0.016766 0.012895 0.394199 Mn\n0.010725 0.469470 0.761830 Mn\n0.019251 0.503520 0.180764 Mn\n0.515171 0.503344 0.490419 Te\n0.012254 0.994810 0.993516 Te\n0.205916 0.829810 0.170471 O\n0.269997 0.353020 0.337972 O\n0.698415 0.674038 0.674216 O\n0.299332 0.806829 0.521320 O\n0.212765 0.309420 0.985542 O\n0.763881 0.151423 0.845927 O\n0.784910 0.692277 0.024898 O\n0.317898 0.311988 0.651225 O\n0.834960 0.169478 0.165765 O\n0.215965 0.817479 0.847795 O\n0.738247 0.680308 0.348531 O\n0.745777 0.220829 0.517884 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.874957605829479,
"density_atomic": 0.08624123829958415,
"volume": 231.9076162905286,
"volume_molar": 6.982901543088163,
"formula_full": "Li2 Mn4 Te2 O12",
"formula_reduced": "LiMn2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -144.71106976,
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{
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"formula_full": "Ba2 Zr2 B4 O12",
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{
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{
"id": "mp-1205007",
"created_at": "2022-09-04T14:41:54.747610Z",
"structure_string": "K6 Sb12 Te12 H12 O24\n1.0\n0.000000 0.000000 5.831098\n13.893757 -8.021564 -1.943699\n0.000000 16.043128 -1.943699\nK Sb Te H O\n6 12 12 12 24\ndirect\n0.583394 0.820093 0.749148 K\n0.834246 0.250852 0.070945 K\n0.763301 0.929055 0.179907 K\n0.416606 0.179907 0.250852 K\n0.165754 0.749148 0.929055 K\n0.236699 0.070945 0.820093 K\n0.613716 0.975733 0.629761 Sb\n0.983955 0.370239 0.345972 Sb\n0.637983 0.654028 0.024267 Sb\n0.386284 0.024267 0.370239 Sb\n0.016045 0.629761 0.654028 Sb\n0.362017 0.345972 0.975733 Sb\n0.041680 0.819332 0.585236 Sb\n0.456443 0.414764 0.234096 Sb\n0.222347 0.765904 0.180668 Sb\n0.958320 0.180668 0.414764 Sb\n0.543557 0.585236 0.765904 Sb\n0.777653 0.234096 0.819332 Sb\n0.961707 0.902785 0.424677 Te\n0.537030 0.575323 0.478107 Te\n0.058923 0.521893 0.097215 Te\n0.038293 0.097215 0.575323 Te\n0.462970 0.424677 0.521893 Te\n0.941077 0.478107 0.902785 Te\n0.505021 0.754564 0.396923 Te\n0.108098 0.603077 0.357641 Te\n0.750458 0.642359 0.245436 Te\n0.494979 0.245436 0.603077 Te\n0.891902 0.396923 0.642359 Te\n0.249542 0.357641 0.754564 Te\n0.102719 0.847349 0.800226 H\n0.302493 0.199774 0.047123 H\n0.255370 0.952877 0.152651 H\n0.897281 0.152651 0.199774 H\n0.697507 0.800226 0.952877 H\n0.744630 0.047123 0.847349 H\n0.085607 0.949115 0.885479 H\n0.200128 0.114521 0.063636 H\n0.136493 0.936364 0.050885 H\n0.914393 0.050885 0.114521 H\n0.799872 0.885479 0.936364 H\n0.863507 0.063636 0.949115 H\n0.852215 0.912606 0.667622 O\n0.184593 0.332378 0.244984 O\n0.939609 0.755016 0.087394 O\n0.147785 0.087394 0.332378 O\n0.815407 0.667622 0.755016 O\n0.060391 0.244984 0.912606 O\n0.073310 0.767699 0.681162 O\n0.392148 0.318838 0.086537 O\n0.305610 0.913463 0.232301 O\n0.926690 0.232301 0.318838 O\n0.607852 0.681162 0.913463 O\n0.694390 0.086537 0.767699 O\n0.350562 0.912187 0.665566 O\n0.684996 0.334434 0.246621 O\n0.438375 0.753379 0.087813 O\n0.649438 0.087813 0.334434 O\n0.315004 0.665566 0.753379 O\n0.561625 0.246621 0.912187 O\n0.127065 0.887712 0.872075 O\n0.254989 0.127925 0.015636 O\n0.239353 0.984364 0.112288 O\n0.872935 0.112288 0.127925 O\n0.745011 0.872075 0.984364 O\n0.760647 0.015636 0.887712 O\n",
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"formula_full": "K6 Sb12 Te12 H12 O24",
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]
}