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{
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{
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"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
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"updated_at": "2021-11-28T01:34:27.876000Z",
"spacegroup": 225
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
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"elements": [
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"density_atomic": 0.026240693730470086,
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"formula_full": "Ca1 P4 Br12 O4",
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:39:13.747230Z",
"structure_string": "Th2 Al2\n1.0\n2.231501 -5.726689 0.000000\n2.231501 5.726689 0.000000\n0.000000 0.000000 4.184372\nTh Al\n2 2\ndirect\n0.855542 0.144458 0.750000 Th\n0.144458 0.855542 0.250000 Th\n0.570766 0.429234 0.750000 Al\n0.429234 0.570766 0.250000 Al\n",
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"density": 8.043605305405107,
"density_atomic": 0.03740236155533297,
"volume": 106.94511880172082,
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"formula_full": "Th2 Al2",
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"updated_at": "2021-11-28T01:34:38.086000Z",
"spacegroup": 63
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{
"id": "mp-1046875",
"created_at": "2022-09-04T14:39:06.811424Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n0.000000 4.998170 4.998170\n4.998170 0.000000 4.998170\n4.998170 4.998170 0.000000\nCa Bi O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.867081 0.398756 0.867081 O\n0.867081 0.867081 0.867081 O\n0.398756 0.867081 0.867081 O\n0.382919 0.382919 0.851244 O\n0.851244 0.382919 0.382919 O\n0.382919 0.382919 0.382919 O\n0.867081 0.867081 0.398756 O\n0.382919 0.851244 0.382919 O\n",
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"elements": [
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],
"chemical_system": "Bi-Ca-O",
"density": 6.9425147826950395,
"density_atomic": 0.0560615330366867,
"volume": 249.72560045474305,
"volume_molar": 10.742019409385591,
"formula_full": "Ca2 Bi4 O8",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.68751891999999,
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"spacegroup": 227
},
{
"id": "mp-1520009",
"created_at": "2022-09-04T14:39:07.153792Z",
"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.863379 0.007031 -0.024518\n-0.006016 6.034155 -0.001719\n-0.056838 -0.019553 8.449478\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.512069 0.550718 0.250432 Sr\n0.487931 0.449282 0.749568 Sr\n0.985870 0.047729 0.253044 Ca\n0.014130 0.952271 0.746956 Ca\n-0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.221868 0.178024 0.936091 O\n0.279142 0.682450 0.547324 O\n0.778132 0.821976 0.063909 O\n0.720858 0.317550 0.452676 O\n0.325403 0.721814 0.942758 O\n0.169273 0.217197 0.563806 O\n0.674597 0.278186 0.057242 O\n0.830727 0.782803 0.436194 O\n0.378942 0.967750 0.225333 O\n0.096133 0.442538 0.273608 O\n0.621058 0.032250 0.774667 O\n0.903867 0.557462 0.726392 O\n",
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],
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"formula_full": "Sr2 Ca2 La2 Sb2 O12",
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"spacegroup": 2
},
{
"id": "mp-7958",
"created_at": "2022-09-04T14:39:07.154236Z",
"structure_string": "K1 La1 O2\n1.0\n6.387740 -1.866281 0.000000\n6.387740 1.866281 0.000000\n5.842477 0.000000 3.186173\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.769774 0.769774 0.769774 O\n0.230226 0.230226 0.230226 O\n",
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"spacegroup": 166
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{
"id": "mp-1198167",
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"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 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