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{
"id": "mp-1077671",
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"structure_string": "Sr6 Ca2 Mn5 Fe3 O24\n1.0\n7.751530 0.000000 0.000000\n0.000000 7.756805 0.000000\n0.000000 0.000113 7.800284\nSr Ca Mn Fe O\n6 2 5 3 24\ndirect\n0.250622 0.749519 0.251006 Sr\n0.250523 0.250498 0.250964 Sr\n0.749476 0.250588 0.251089 Sr\n0.250523 0.749502 0.749036 Sr\n0.250622 0.250481 0.748994 Sr\n0.749476 0.749412 0.748911 Sr\n0.749186 0.749229 0.251415 Ca\n0.749186 0.250771 0.748585 Ca\n0.501381 0.500000 0.000000 Mn\n0.998769 0.000000 0.500000 Mn\n0.998439 0.500000 0.500000 Mn\n0.501439 0.000000 0.500000 Mn\n0.501271 0.500000 0.500000 Mn\n0.998538 0.000000 0.000000 Fe\n0.998474 0.500000 0.000000 Fe\n0.501326 0.000000 0.000000 Fe\n0.996437 0.997760 0.252735 O\n0.996619 0.502178 0.254521 O\n0.503401 0.997817 0.254507 O\n0.503727 0.502768 0.250757 O\n0.996437 0.002240 0.747265 O\n0.996619 0.497822 0.745479 O\n0.503401 0.002183 0.745493 O\n0.503727 0.497232 0.749243 O\n0.248103 0.000000 0.000000 O\n0.252816 0.500000 0.000000 O\n0.751749 0.000000 0.000000 O\n0.747021 0.500000 0.000000 O\n0.249694 0.000000 0.500000 O\n0.250474 0.500000 0.500000 O\n0.750358 0.000000 0.500000 O\n0.749631 0.500000 0.500000 O\n0.996736 0.751857 0.002009 O\n0.996736 0.248143 0.997991 O\n0.503392 0.747123 0.002101 O\n0.503392 0.252877 0.997899 O\n0.996484 0.750336 0.497321 O\n0.996484 0.249664 0.502679 O\n0.503653 0.749574 0.497126 O\n0.503653 0.250426 0.502874 O\n",
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{
"id": "mp-1255912",
"created_at": "2022-09-04T14:42:43.813438Z",
"structure_string": "Mn4 Al4 O14\n1.0\n0.000000 4.699673 4.699673\n4.699673 0.000000 4.699673\n4.699673 4.699673 0.000000\nMn Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.279051 0.279051 0.720949 O\n0.529051 0.529051 0.970949 O\n0.720949 0.279051 0.720949 O\n0.720949 0.279051 0.279051 O\n0.279051 0.720949 0.720949 O\n0.279051 0.720949 0.279051 O\n0.720949 0.720949 0.279051 O\n0.970949 0.529051 0.529051 O\n0.529051 0.970949 0.970949 O\n0.970949 0.970949 0.529051 O\n0.970949 0.529051 0.970949 O\n0.529051 0.970949 0.529051 O\n",
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"formula_full": "Mn4 Al4 O14",
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},
{
"id": "mp-567404",
"created_at": "2022-09-04T14:42:43.818097Z",
"structure_string": "Yb2 In8 Pd2\n1.0\n2.244937 -8.431130 0.000000\n2.244937 8.431130 0.000000\n0.000000 0.000000 7.636804\nYb In Pd\n2 8 2\ndirect\n0.128227 0.871773 0.750000 Yb\n0.871773 0.128227 0.250000 Yb\n0.682086 0.317914 0.451446 In\n0.317914 0.682086 0.951446 In\n0.065321 0.934679 0.250000 In\n0.317914 0.682086 0.548554 In\n0.682086 0.317914 0.048554 In\n0.934679 0.065321 0.750000 In\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.227460 0.772540 0.250000 Pd\n0.772540 0.227460 0.750000 Pd\n",
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"elements": [
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"spacegroup": 63
},
{
"id": "mp-864742",
"created_at": "2022-09-04T14:42:43.821110Z",
"structure_string": "Na3 Sn1\n1.0\n-2.449159 2.449159 4.762905\n2.449159 -2.449159 4.762905\n2.449159 2.449159 -4.762905\nNa Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sn\n",
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"spacegroup": 139
},
{
"id": "mp-756255",
"created_at": "2022-09-04T14:42:43.827236Z",
"structure_string": "Li32 V4 O24\n1.0\n2.677239 -1.421912 4.518342\n-5.398037 3.894163 4.564978\n-5.219348 -10.484607 0.075914\nLi V O\n32 4 24\ndirect\n0.489800 0.152608 0.086968 Li\n0.991862 0.651765 0.336711 Li\n0.492087 0.152293 0.587331 Li\n0.990851 0.652369 0.837282 Li\n0.510414 0.846878 0.412540 Li\n0.007604 0.348074 0.662552 Li\n0.507690 0.848340 0.913116 Li\n0.009977 0.347731 0.163342 Li\n0.364137 0.128600 0.385273 Li\n0.863585 0.629361 0.635114 Li\n0.363140 0.129477 0.885102 Li\n0.863301 0.629014 0.134976 Li\n0.170579 0.068159 0.210628 Li\n0.671308 0.567805 0.460395 Li\n0.170112 0.068656 0.710283 Li\n0.669650 0.568712 0.960273 Li\n0.692972 0.205930 0.278492 Li\n0.193242 0.706158 0.528629 Li\n0.692852 0.206240 0.779067 Li\n0.192272 0.706310 0.028876 Li\n0.307446 0.793755 0.221203 Li\n0.807573 0.293529 0.470882 Li\n0.306754 0.794006 0.721226 Li\n0.806932 0.294084 0.971586 Li\n0.830259 0.931456 0.289509 Li\n0.330117 0.431505 0.539847 Li\n0.829051 0.931678 0.789616 Li\n0.328952 0.432100 0.039418 Li\n0.636291 0.871110 0.114947 Li\n0.137219 0.370591 0.365051 Li\n0.636337 0.870829 0.614758 Li\n0.135883 0.370954 0.864794 Li\n0.000325 0.999906 0.500039 V\n0.499657 0.500159 0.750017 V\n0.999582 0.000122 0.000001 V\n0.500390 0.499926 0.250004 V\n0.356304 0.265501 0.249067 O\n0.856430 0.765721 0.499385 O\n0.356618 0.266059 0.749289 O\n0.855972 0.765738 0.999334 O\n0.157201 0.933775 0.350587 O\n0.657144 0.434225 0.600313 O\n0.155725 0.934300 0.850164 O\n0.656013 0.434539 0.100228 O\n0.693111 0.074957 0.420112 O\n0.192531 0.575421 0.670300 O\n0.692468 0.075290 0.920262 O\n0.192413 0.575442 0.170270 O\n0.306991 0.924772 0.079723 O\n0.807826 0.424408 0.329671 O\n0.307176 0.924939 0.579938 O\n0.806968 0.424948 0.829668 O\n0.844255 0.065715 0.149781 O\n0.344000 0.565463 0.399728 O\n0.843125 0.065803 0.649574 O\n0.342685 0.565832 0.899694 O\n0.644230 0.734400 0.250994 O\n0.143788 0.234115 0.500555 O\n0.643205 0.734054 0.750780 O\n0.143615 0.234397 0.000735 O\n",
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"elements": [
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"density": 2.638009003047724,
"density_atomic": 0.11769731259429875,
"volume": 509.7822429201871,
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"formula_full": "Li32 V4 O24",
"formula_reduced": "Li8VO6",
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"energy": -348.72932668,
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{
"id": "mp-1113975",
"created_at": "2022-09-04T14:42:43.829206Z",
"structure_string": "Rb2 Li1 La1 Cl6\n1.0\n0.000000 5.364813 5.364813\n5.364813 0.000000 5.364813\n5.364813 5.364813 0.000000\nRb Li La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.742098 0.257902 0.257902 Cl\n0.257902 0.257902 0.742098 Cl\n0.257902 0.742098 0.742098 Cl\n0.257902 0.742098 0.257902 Cl\n0.742098 0.257902 0.742098 Cl\n0.742098 0.742098 0.257902 Cl\n",
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"density": 2.847222180474001,
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"volume": 308.811710597189,
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"formula_full": "Rb2 Li1 La1 Cl6",
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{
"id": "mp-1095568",
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"structure_string": "Ce4 Mg4 Sn4\n1.0\n4.645483 0.000000 0.000000\n0.000000 7.729176 0.000000\n0.000000 0.000000 9.099677\nCe Mg Sn\n4 4 4\ndirect\n0.250000 0.019210 0.318214 Ce\n0.250000 0.519210 0.181786 Ce\n0.750000 0.980790 0.681786 Ce\n0.750000 0.480790 0.818214 Ce\n0.250000 0.155647 0.931407 Mg\n0.250000 0.655647 0.568593 Mg\n0.750000 0.844353 0.068593 Mg\n0.750000 0.344353 0.431407 Mg\n0.250000 0.271654 0.612653 Sn\n0.250000 0.771654 0.887347 Sn\n0.750000 0.728346 0.387347 Sn\n0.750000 0.228346 0.112653 Sn\n",
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{
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{
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"structure_string": "Mn4 O3 F5\n1.0\n-3.126542 3.218764 3.614696\n3.126542 -3.218764 3.614696\n3.126542 3.218764 -3.614696\nMn O F\n4 3 5\ndirect\n0.507807 0.758867 0.266674 Mn\n0.507807 0.241133 0.748940 Mn\n0.977570 0.500000 0.477570 Mn\n0.008550 0.000000 0.008550 Mn\n0.680859 0.500000 0.180859 O\n0.707632 0.000000 0.707632 O\n0.311756 0.000000 0.311756 O\n0.809384 0.057500 0.249052 F\n0.809384 0.560332 0.751884 F\n0.296149 0.500000 0.796149 F\n0.191552 0.439668 0.249052 F\n0.191552 0.942500 0.751884 F\n",
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{
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"structure_string": "Y2 Mg1 Ru1\n1.0\n0.000000 3.566152 3.566152\n3.566152 0.000000 3.566152\n3.566152 3.566152 0.000000\nY Mg Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Ni3 H6 S1 O3\n1.0\n-3.344676 -5.227674 -0.827442\n-5.160798 6.255858 -0.162472\n-1.087023 -0.534763 -8.701947\nNi H S O\n3 6 1 3\ndirect\n0.010781 0.981866 0.446471 Ni\n0.421552 0.498720 0.008126 Ni\n0.924881 0.506176 0.008858 Ni\n0.743922 0.270051 0.727309 H\n0.760717 0.823769 0.280939 H\n0.511156 0.846106 0.868749 H\n0.894245 0.015312 0.726177 H\n0.573667 0.808800 0.801853 H\n0.838917 0.277290 0.767571 H\n0.963327 0.955704 0.214611 S\n0.678868 0.572202 0.065631 O\n0.162335 0.430197 0.952981 O\n0.025303 0.013806 0.640396 O\n",
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"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 1.0663083876934658,
"density_atomic": 0.031838986444468774,
"volume": 408.30445474995406,
"volume_molar": 18.914360764917493,
"formula_full": "Ni3 H6 S1 O3",
"formula_reduced": "Ni3H6SO3",
"formula_anonymous": "AB3C3D6",
"energy": -59.23557636,
"energy_per_atom": -4.556582796923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -49.04857636,
"band_gap": 2.2922,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.831000Z",
"spacegroup": 1
},
{
"id": "mp-1202325",
"created_at": "2022-09-04T14:42:43.814792Z",
"structure_string": "Li2 Al2 Si8 O20\n1.0\n5.207876 0.000000 0.000000\n0.000000 7.735855 0.000000\n0.000000 4.617988 10.965532\nLi Al Si O\n2 2 8 20\ndirect\n0.748646 0.000294 0.249816 Li\n0.251354 0.000294 0.749816 Li\n0.246758 0.000090 0.248044 Al\n0.753242 0.000090 0.748044 Al\n0.489066 0.291032 0.500147 Si\n0.510934 0.291032 0.000147 Si\n0.484989 0.712480 0.995035 Si\n0.515011 0.712480 0.495035 Si\n0.990049 0.288010 0.351711 Si\n0.009951 0.288010 0.851711 Si\n0.987785 0.708945 0.145882 Si\n0.012215 0.708945 0.645882 Si\n0.507762 0.503932 0.493514 O\n0.492238 0.503932 0.993514 O\n0.022180 0.496966 0.246035 O\n0.977820 0.496966 0.746035 O\n0.699447 0.261785 0.407512 O\n0.300553 0.261785 0.907512 O\n0.696985 0.731874 0.090600 O\n0.303015 0.731874 0.590600 O\n0.467447 0.138240 0.138084 O\n0.532553 0.138240 0.638084 O\n0.469005 0.869982 0.359374 O\n0.530995 0.869982 0.859374 O\n0.198591 0.261172 0.459674 O\n0.801409 0.261172 0.959674 O\n0.197704 0.746404 0.037182 O\n0.802296 0.746404 0.537182 O\n0.026611 0.130079 0.294788 O\n0.973389 0.130079 0.794788 O\n0.026193 0.862215 0.207103 O\n0.973807 0.862215 0.707103 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.302335640410198,
"density_atomic": 0.07243547557687668,
"volume": 441.77248434074266,
"volume_molar": 8.313800264358902,
"formula_full": "Li2 Al2 Si8 O20",
"formula_reduced": "LiAl(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -257.42303669,
"energy_per_atom": -8.0444698965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.68303669,
"band_gap": 5.373,
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"total_magnetization": 0.0007393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.056000Z",
"spacegroup": 7
}
]
}