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{
"id": "jvasp-45235",
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{
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{
"id": "jvasp-48601",
"created_at": "2022-09-04T14:36:30.761148Z",
"updated_at": "2022-09-04T14:36:30.761164Z",
"structure_string": "Na5 Mn7 O16\n1.0\n0.000000 6.097369 0.110245\n5.915929 0.000000 0.000000\n0.000000 -0.453490 -8.637609\nNa Mn O\n5 7 16\ndirect\n0.244106 0.000000 0.872439 Na\n0.222222 0.500000 0.620873 Na\n0.000000 0.000000 0.500000 Na\n0.777778 0.500000 0.379126 Na\n0.755894 0.000000 0.127561 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.270981 0.752583 0.244605 Mn\n0.270981 0.247417 0.244605 Mn\n0.729020 0.752583 0.755394 Mn\n0.729020 0.247417 0.755394 Mn\n0.500000 0.000000 0.500000 Mn\n0.081440 0.000000 0.227778 O\n0.254188 0.293523 0.014231 O\n0.254188 0.706477 0.014231 O\n0.481862 0.500000 0.222719 O\n0.059525 0.500000 0.224425 O\n0.485888 0.000000 0.273511 O\n0.285720 0.768558 0.456529 O\n0.940475 0.500000 0.775575 O\n0.714280 0.231442 0.543471 O\n0.714280 0.768558 0.543471 O\n0.918560 0.000000 0.772221 O\n0.514112 0.000000 0.726488 O\n0.745812 0.293523 0.985768 O\n0.518138 0.500000 0.777281 O\n0.285720 0.231442 0.456529 O\n0.745812 0.706477 0.985768 O\n",
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{
"id": "jvasp-21914",
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"structure_string": "Sc5 Si7 Pt9\n1.0\n5.024435 -8.702577 0.000000\n5.024435 8.702577 -0.000000\n-0.000000 -0.000000 3.913793\nSc Si Pt\n5 7 9\ndirect\n0.333333 0.666668 0.000000 Sc\n0.666668 0.333333 0.500000 Sc\n0.229873 0.125143 0.500000 Sc\n0.895270 0.770128 0.500000 Sc\n0.874858 0.104731 0.500000 Sc\n0.000000 0.000000 0.000000 Si\n0.683358 0.572121 0.000000 Si\n0.888764 0.316643 0.000000 Si\n0.427880 0.111237 0.000000 Si\n0.144678 0.717363 0.500000 Si\n0.572687 0.855323 0.500000 Si\n0.282637 0.427314 0.500000 Si\n0.159700 0.876078 0.000000 Pt\n0.549476 0.602062 0.500000 Pt\n0.397939 0.947414 0.500000 Pt\n0.052587 0.450524 0.500000 Pt\n0.651916 0.086289 0.000000 Pt\n0.913712 0.565627 0.000000 Pt\n0.434374 0.348085 0.000000 Pt\n0.716379 0.840301 0.000000 Pt\n0.123923 0.283622 0.000000 Pt\n",
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{
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{
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"created_at": "2022-09-04T14:38:26.624324Z",
"updated_at": "2022-09-04T14:38:26.624347Z",
"structure_string": "Al10 O16\n1.0\n5.602651 0.000000 0.000000\n-2.801326 4.852038 0.000000\n0.000000 -0.000000 8.895058\nAl O\n10 16\ndirect\n0.837591 0.162409 0.868549 Al\n0.333333 0.666667 0.054691 Al\n0.666666 0.333333 0.149439 Al\n0.333333 0.666667 0.649439 Al\n0.675183 0.837592 0.368549 Al\n0.666666 0.333333 0.554691 Al\n0.162408 0.837592 0.368549 Al\n0.324817 0.162409 0.868549 Al\n0.837591 0.675183 0.868549 Al\n0.162408 0.324817 0.368549 Al\n0.659970 0.829985 0.759150 O\n0.829984 0.659971 0.259149 O\n0.829985 0.170015 0.259149 O\n0.340029 0.170015 0.259149 O\n0.170015 0.340030 0.759150 O\n0.170015 0.829985 0.759150 O\n0.974208 0.487105 0.999597 O\n0.487104 0.512895 0.499597 O\n0.512895 0.487105 0.999597 O\n0.025791 0.512895 0.499597 O\n0.487104 0.974209 0.499597 O\n0.666666 0.333333 0.758685 O\n0.000000 0.000000 0.973352 O\n0.000000 0.000000 0.473352 O\n0.512895 0.025791 0.999597 O\n0.333333 0.666667 0.258685 O\n",
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{
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"created_at": "2022-09-04T14:38:43.856174Z",
"updated_at": "2022-09-04T14:38:43.856203Z",
"structure_string": "Al5 S8\n1.0\n6.070602 -0.000000 3.504863\n2.023534 5.723418 3.504863\n-0.000000 -0.000000 7.009727\nAl S\n5 8\ndirect\n0.633242 0.633243 0.100272 Al\n0.633242 0.100273 0.633242 Al\n0.100272 0.633243 0.633243 Al\n0.633242 0.633243 0.633242 Al\n0.250000 0.250000 0.250000 Al\n0.871786 0.871787 0.384638 S\n0.871786 0.384639 0.871787 S\n0.384638 0.871787 0.871787 S\n0.871786 0.871787 0.871787 S\n0.383488 0.383488 0.849536 S\n0.383487 0.849536 0.383488 S\n0.849536 0.383488 0.383488 S\n0.383488 0.383488 0.383488 S\n",
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"formula_reduced": "Cr5S8",
"formula_anonymous": "A5B8",
"energy_above_hull": 3.637741307692308,
"spacegroup": 12
},
{
"id": "jvasp-12962",
"created_at": "2022-09-04T14:36:53.028263Z",
"updated_at": "2022-09-04T14:36:53.028285Z",
"structure_string": "Ca5 P8\n1.0\n6.791612 0.001961 -1.075671\n-3.623209 5.744421 -1.075671\n0.005882 0.010668 7.489306\nCa P\n5 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.824453 0.175546 0.500000 Ca\n0.175546 0.824454 0.500000 Ca\n0.334671 0.665329 0.000000 Ca\n0.665329 0.334671 0.000000 Ca\n0.224863 0.224864 0.755808 P\n0.775136 0.775136 0.244192 P\n0.612189 0.920740 0.759224 P\n0.079259 0.387810 0.240777 P\n0.387810 0.079260 0.240777 P\n0.920740 0.612190 0.759224 P\n0.947122 0.947122 0.835272 P\n0.052877 0.052878 0.164729 P\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ca",
"P"
],
"chemical_system": "Ca-P",
"density": 2.545249347097183,
"density_atomic": 0.044460262678998136,
"volume": 292.3959332822579,
"volume_molar": 13.544995906748662,
"formula_full": "Ca5 P8",
"formula_reduced": "Ca5P8",
"formula_anonymous": "A5B8",
"energy_above_hull": 1.9658089307692304,
"spacegroup": 12
}
]
}