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{
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"results": [
{
"id": "mp-1213644",
"created_at": "2022-09-04T14:44:18.632111Z",
"structure_string": "Cs2 Sc2 Br6\n1.0\n0.000000 0.000000 -6.267317\n-4.017484 -6.958487 0.000000\n-4.017484 6.958487 0.000000\nCs Sc Br\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Cs\n0.750000 0.333333 0.666667 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.750000 0.836758 0.163242 Br\n0.250000 0.163242 0.836758 Br\n0.750000 0.326483 0.163242 Br\n0.250000 0.673517 0.836758 Br\n0.750000 0.836758 0.673517 Br\n0.250000 0.163242 0.326483 Br\n",
"nsites": 10,
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"formula_full": "Cs2 Sc2 Br6",
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{
"id": "mp-862857",
"created_at": "2022-09-04T14:44:18.634094Z",
"structure_string": "Pa2 S6\n1.0\n2.882819 -4.993190 0.000000\n2.882819 4.993190 0.000000\n0.000000 0.000000 5.003316\nPa S\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.824016 0.175984 0.750000 S\n0.351968 0.175984 0.750000 S\n0.824016 0.648032 0.750000 S\n0.175984 0.824016 0.250000 S\n0.648032 0.824016 0.250000 S\n0.175984 0.351968 0.250000 S\n",
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"formula_full": "Pa2 S6",
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},
{
"id": "mp-1073130",
"created_at": "2022-09-04T14:44:18.688684Z",
"structure_string": "Mg8 Si12\n1.0\n6.688976 1.013060 0.618198\n2.278229 4.132723 2.695519\n-2.476881 -0.986800 13.875794\nMg Si\n8 12\ndirect\n0.994039 0.075313 0.243033 Mg\n0.057600 0.235208 0.777983 Mg\n0.029445 0.888129 0.015137 Mg\n0.855242 0.573029 0.956381 Mg\n0.534683 0.833731 0.731284 Mg\n0.447956 0.375631 0.246741 Mg\n0.619106 0.597804 0.542895 Mg\n0.465028 0.258001 0.487301 Mg\n0.553834 0.427673 0.031817 Si\n0.369353 0.031645 0.980855 Si\n0.737348 0.801888 0.139544 Si\n0.324833 0.532676 0.858612 Si\n0.927539 0.890437 0.693458 Si\n0.050636 0.472162 0.328542 Si\n0.132391 0.090841 0.562531 Si\n0.908580 0.756441 0.442178 Si\n0.239192 0.529542 0.627780 Si\n0.796127 0.321619 0.395703 Si\n0.310011 0.095232 0.144290 Si\n0.647041 0.212813 0.793855 Si\n",
"nsites": 20,
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"elements": [
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"density": 2.4012857075731233,
"density_atomic": 0.05441883597813941,
"volume": 367.519805238653,
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"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -72.98873513,
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"updated_at": "2021-11-28T01:36:35.186000Z",
"spacegroup": 1
},
{
"id": "mp-1208483",
"created_at": "2022-09-04T14:44:26.571608Z",
"structure_string": "Sr8 Al2\n1.0\n-6.519113 -6.519113 0.000000\n-6.519113 0.000000 -6.519113\n0.000000 -6.519113 -6.519113\nSr Al\n8 2\ndirect\n0.612967 0.612967 0.612967 Sr\n0.161098 0.612967 0.612967 Sr\n0.612967 0.161098 0.612967 Sr\n0.588902 0.137033 0.137033 Sr\n0.137033 0.137033 0.137033 Sr\n0.612967 0.612967 0.161098 Sr\n0.137033 0.588902 0.137033 Sr\n0.137033 0.137033 0.588902 Sr\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 10,
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"elements": [
"Sr",
"Al"
],
"chemical_system": "Al-Sr",
"density": 2.2623316757047442,
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"volume": 554.1094064282075,
"volume_molar": 33.36924841950715,
"formula_full": "Sr8 Al2",
"formula_reduced": "Sr4Al",
"formula_anonymous": "AB4",
"energy": -17.75325106,
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"updated_at": "2021-11-28T01:36:38.265000Z",
"spacegroup": 227
},
{
"id": "mp-1191262",
"created_at": "2022-09-04T14:44:18.619273Z",
"structure_string": "Ga18 Ir4\n1.0\n6.433134 0.000000 0.000000\n0.000000 6.502479 0.000000\n0.000000 0.573226 8.989949\nGa Ir\n18 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.515829 0.398962 0.233252 Ga\n0.015829 0.601038 0.266748 Ga\n0.484171 0.601038 0.766748 Ga\n0.984171 0.398962 0.733252 Ga\n0.219440 0.102182 0.273878 Ga\n0.719440 0.897818 0.226122 Ga\n0.780560 0.897818 0.726122 Ga\n0.280560 0.102182 0.773878 Ga\n0.298676 0.388579 0.500298 Ga\n0.798676 0.611421 0.999702 Ga\n0.701324 0.611421 0.499702 Ga\n0.201324 0.388579 0.000298 Ga\n0.899395 0.213071 0.457516 Ga\n0.399395 0.786929 0.042484 Ga\n0.100605 0.786929 0.542484 Ga\n0.600605 0.213071 0.957516 Ga\n0.875812 0.261494 0.166916 Ir\n0.375812 0.738506 0.333084 Ir\n0.124188 0.738506 0.833084 Ir\n0.624188 0.261494 0.666916 Ir\n",
"nsites": 22,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ga-Ir",
"density": 8.936665475302625,
"density_atomic": 0.05850108176217123,
"volume": 376.06142206802645,
"volume_molar": 10.294067354997388,
"formula_full": "Ga18 Ir4",
"formula_reduced": "Ga9Ir2",
"formula_anonymous": "A2B9",
"energy": -96.66247073,
"energy_per_atom": -4.393748669545454,
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"updated_at": "2021-11-28T01:36:34.829000Z",
"spacegroup": 14
},
{
"id": "mp-1196944",
"created_at": "2022-09-04T14:44:18.622392Z",
"structure_string": "Nd6 Ge26 Ir8\n1.0\n9.126716 0.000000 0.000000\n0.000000 9.126716 0.000000\n0.000000 0.000000 9.126716\nNd Ge Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Nd\n0.500000 0.250000 0.000000 Nd\n0.750000 0.000000 0.500000 Nd\n0.000000 0.500000 0.250000 Nd\n0.500000 0.750000 0.000000 Nd\n0.250000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.805731 0.353678 0.500000 Ge\n0.646322 0.500000 0.805731 Ge\n0.500000 0.194269 0.646322 Ge\n0.194269 0.646322 0.500000 Ge\n0.353678 0.500000 0.194269 Ge\n0.500000 0.805731 0.353678 Ge\n0.805731 0.646322 0.500000 Ge\n0.646322 0.500000 0.194269 Ge\n0.194269 0.353678 0.500000 Ge\n0.353678 0.500000 0.805731 Ge\n0.500000 0.805731 0.646322 Ge\n0.500000 0.194269 0.353678 Ge\n0.305731 0.000000 0.853678 Ge\n0.146322 0.305731 0.000000 Ge\n0.000000 0.146322 0.694269 Ge\n0.694269 0.000000 0.146322 Ge\n0.853678 0.694269 0.000000 Ge\n0.000000 0.853678 0.305731 Ge\n0.305731 0.000000 0.146322 Ge\n0.146322 0.694269 0.000000 Ge\n0.694269 0.000000 0.853678 Ge\n0.853678 0.305731 0.000000 Ge\n0.000000 0.146322 0.305731 Ge\n0.000000 0.853678 0.694269 Ge\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 40,
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"elements": [
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"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Nd",
"density": 9.374493157632521,
"density_atomic": 0.05261582464947746,
"volume": 760.2275601775111,
"volume_molar": 11.445493442550857,
"formula_full": "Nd6 Ge26 Ir8",
"formula_reduced": "Nd3Ge13Ir4",
"formula_anonymous": "A3B4C13",
"energy": -240.09009415000003,
"energy_per_atom": -6.00225235375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:27.641000Z",
"spacegroup": 223
},
{
"id": "mp-1236204",
"created_at": "2022-09-04T14:44:18.626525Z",
"structure_string": "Li1 Tm1 U2 S3 O2\n1.0\n3.709348 0.000000 0.000000\n0.000000 3.741954 0.000000\n-1.854675 -1.870978 12.096650\nLi Tm U S O\n1 1 2 3 2\ndirect\n0.921398 0.421398 0.842796 Li\n0.029971 0.029971 0.059943 Tm\n0.301334 0.301334 0.602668 U\n0.689706 0.689706 0.379412 U\n0.134567 0.134567 0.269133 S\n0.861850 0.861850 0.723700 S\n0.497764 0.497764 0.995528 S\n0.246010 0.746010 0.492019 O\n0.745972 0.245972 0.491945 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
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"Tm",
"U",
"S",
"O"
],
"chemical_system": "Li-O-S-Tm-U",
"density": 7.715306308524306,
"density_atomic": 0.05360204641501085,
"volume": 167.90403728839013,
"volume_molar": 11.234908296921933,
"formula_full": "Li1 Tm1 U2 S3 O2",
"formula_reduced": "LiTmU2S3O2",
"formula_anonymous": "ABC2D2E3",
"energy": -72.55402889,
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"spacegroup": 44
},
{
"id": "mp-1207783",
"created_at": "2022-09-04T14:44:18.630820Z",
"structure_string": "Y8 Mg12 Zn16\n1.0\n4.766754 -8.256261 0.000000\n4.766754 8.256261 0.000000\n0.000000 0.000000 9.443180\nY Mg Zn\n8 12 16\ndirect\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.212325 0.424650 0.250000 Y\n0.787675 0.575350 0.750000 Y\n0.575350 0.787675 0.250000 Y\n0.424650 0.212325 0.750000 Y\n0.212325 0.787675 0.250000 Y\n0.787675 0.212325 0.750000 Y\n0.163265 0.326531 0.584632 Mg\n0.836735 0.673469 0.415368 Mg\n0.673469 0.836735 0.584632 Mg\n0.836735 0.673469 0.084632 Mg\n0.326531 0.163265 0.415368 Mg\n0.163265 0.326531 0.915368 Mg\n0.163265 0.836735 0.584632 Mg\n0.326531 0.163265 0.084632 Mg\n0.836735 0.163265 0.415368 Mg\n0.673469 0.836735 0.915368 Mg\n0.836735 0.163265 0.084632 Mg\n0.163265 0.836735 0.915368 Mg\n0.565448 0.130896 0.250000 Zn\n0.434552 0.869104 0.750000 Zn\n0.869104 0.434552 0.250000 Zn\n0.130896 0.565448 0.750000 Zn\n0.565448 0.434552 0.250000 Zn\n0.434552 0.565448 0.750000 Zn\n0.333333 0.666667 0.001505 Zn\n0.666667 0.333333 0.998495 Zn\n0.666667 0.333333 0.501505 Zn\n0.333333 0.666667 0.498495 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.578594449410537,
"density_atomic": 0.04843374867091265,
"volume": 743.2833713658043,
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"formula_full": "Y8 Mg12 Zn16",
"formula_reduced": "Y2Mg3Zn4",
"formula_anonymous": "A2B3C4",
"energy": -98.54474271,
"energy_per_atom": -2.7373539641666667,
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"updated_at": "2021-11-28T01:36:30.527000Z",
"spacegroup": 194
},
{
"id": "mp-760022",
"created_at": "2022-09-04T14:44:18.634815Z",
"structure_string": "Mn12 O10 F14\n1.0\n-5.126787 0.000000 0.000000\n-0.005659 -5.796404 0.000000\n0.491542 0.807519 14.443509\nMn O F\n12 10 14\ndirect\n0.970290 0.879754 0.005227 Mn\n0.481912 0.160889 0.168217 Mn\n0.983860 0.922365 0.330218 Mn\n0.534287 0.096152 0.498662 Mn\n0.026354 0.874296 0.666975 Mn\n0.463818 0.932080 0.831223 Mn\n0.981707 0.448460 0.168189 Mn\n0.438469 0.568180 0.010302 Mn\n0.544797 0.582063 0.660238 Mn\n0.049746 0.423261 0.507094 Mn\n0.518397 0.624747 0.324869 Mn\n0.026679 0.449488 0.825237 Mn\n0.682956 0.876218 0.402074 O\n0.256623 0.783914 0.928941 O\n0.717542 0.829363 0.736471 O\n0.137128 0.652402 0.081447 O\n0.824324 0.670623 0.256283 O\n0.874487 0.626423 0.592316 O\n0.239293 0.675194 0.739436 O\n0.369303 0.371151 0.571691 O\n0.315897 0.407842 0.238969 O\n0.650936 0.388229 0.098377 O\n0.311026 0.926325 0.252175 F\n0.645952 0.904844 0.085826 F\n0.342423 0.871900 0.582402 F\n0.745653 0.590116 0.929792 F\n0.212631 0.646943 0.404808 F\n0.283870 0.302619 0.917596 F\n0.721016 0.379078 0.428965 F\n0.691193 0.351254 0.752915 F\n0.173311 0.150174 0.420241 F\n0.128899 0.162322 0.089663 F\n0.175991 0.122675 0.748992 F\n0.874141 0.108388 0.582083 F\n0.772122 0.055048 0.913514 F\n0.832965 0.185223 0.248576 F\n",
"nsites": 36,
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"elements": [
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"F"
],
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"density": 4.198493871993078,
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"volume": 429.216726754526,
"volume_molar": 7.180009847395037,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -273.44741369,
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"updated_at": "2021-11-28T01:36:39.100000Z",
"spacegroup": 1
},
{
"id": "mp-1175281",
"created_at": "2022-09-04T14:44:18.717398Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.868381 0.005232 -0.005957\n1.444125 4.850733 -0.506609\n-0.032303 -0.536208 15.757222\nLi Mn Co O\n7 4 1 12\ndirect\n0.499947 0.000016 0.833304 Li\n0.268063 0.466787 0.071263 Li\n0.731916 0.533303 0.595471 Li\n0.750833 0.501834 0.252203 Li\n0.249192 0.498219 0.414477 Li\n0.239386 0.515873 0.761020 Li\n0.760510 0.484187 0.905708 Li\n0.020080 0.961624 0.987147 Mn\n0.979745 0.038532 0.679413 Mn\n0.513691 0.977461 0.161912 Mn\n0.486550 0.022305 0.504827 Mn\n0.000063 0.000022 0.333356 Co\n0.399318 0.198910 0.960626 O\n0.600481 0.801146 0.705980 O\n0.905504 0.194148 0.117398 O\n0.094586 0.805790 0.549309 O\n0.398726 0.222835 0.296655 O\n0.601409 0.777185 0.370044 O\n0.874647 0.243324 0.462925 O\n0.125532 0.756656 0.203785 O\n0.368796 0.256145 0.635186 O\n0.631051 0.743903 0.031427 O\n0.876428 0.246225 0.783565 O\n0.123543 0.753572 0.883000 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.94902538960353,
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"volume": 218.34757286758136,
"volume_molar": 5.478832576720549,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.56146919,
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},
{
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],
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"density": 8.508802048608302,
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},
{
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}
]
}