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{
"id": "mp-30267",
"created_at": "2022-09-04T14:39:40.192455Z",
"structure_string": "Ce6 Ga24 Os6\n1.0\n7.697111 0.000000 0.000000\n0.000000 8.884201 0.000000\n0.000000 0.000000 9.544897\nCe Ga Os\n6 24 6\ndirect\n0.163374 0.753561 0.250000 Ce\n0.163374 0.246439 0.250000 Ce\n0.836626 0.753561 0.750000 Ce\n0.836626 0.246439 0.750000 Ce\n0.677161 0.500000 0.250000 Ce\n0.322839 0.500000 0.750000 Ce\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.129947 0.000000 0.750000 Ga\n0.870053 0.000000 0.250000 Ga\n0.337548 0.000000 0.064453 Ga\n0.337548 0.000000 0.435547 Ga\n0.662452 0.000000 0.935547 Ga\n0.662452 0.000000 0.564453 Ga\n0.655930 0.500000 0.589627 Ga\n0.655930 0.500000 0.910373 Ga\n0.344070 0.500000 0.410373 Ga\n0.344070 0.500000 0.089627 Ga\n0.822473 0.761452 0.079468 Ga\n0.822473 0.238548 0.420532 Ga\n0.177527 0.761452 0.920532 Ga\n0.177527 0.238548 0.579468 Ga\n0.177527 0.238548 0.920532 Ga\n0.177527 0.761452 0.579468 Ga\n0.822473 0.238548 0.079468 Ga\n0.822473 0.761452 0.420532 Ga\n0.546333 0.842691 0.250000 Ga\n0.546333 0.157309 0.250000 Ga\n0.453667 0.842691 0.750000 Ga\n0.453667 0.157309 0.750000 Ga\n0.500000 0.739794 0.000000 Os\n0.500000 0.260206 0.500000 Os\n0.500000 0.260206 0.000000 Os\n0.500000 0.739794 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
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"spacegroup": 51
},
{
"id": "mp-556536",
"created_at": "2022-09-04T14:39:40.208085Z",
"structure_string": "Na2 Zr1 Cu2 S4\n1.0\n1.870231 6.872278 0.000000\n-1.870231 6.872278 0.000000\n0.000000 2.693194 6.558002\nNa Zr Cu S\n2 1 2 4\ndirect\n0.861475 0.861475 0.559594 Na\n0.138525 0.138525 0.440406 Na\n0.000000 0.000000 0.000000 Zr\n0.321251 0.321251 0.986381 Cu\n0.678749 0.678749 0.013619 Cu\n0.795806 0.795806 0.201159 S\n0.204194 0.204194 0.798841 S\n0.490120 0.490120 0.751218 S\n0.509880 0.509880 0.248782 S\n",
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"volume": 168.5766857351447,
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"formula_full": "Na2 Zr1 Cu2 S4",
"formula_reduced": "Na2Zr(CuS2)2",
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},
{
"id": "mp-623670",
"created_at": "2022-09-04T14:39:40.284542Z",
"structure_string": "Ce20 C8 Br36\n1.0\n9.915491 0.000000 0.000000\n0.000000 11.284394 0.000000\n0.000000 0.000000 16.580257\nCe C Br\n20 8 36\ndirect\n0.047574 0.690596 0.450478 Ce\n0.250000 0.428476 0.159181 Ce\n0.250000 0.463167 0.935868 Ce\n0.750000 0.363730 0.350605 Ce\n0.750000 0.571524 0.840819 Ce\n0.547574 0.809404 0.950478 Ce\n0.750000 0.863730 0.149395 Ce\n0.047574 0.190596 0.049522 Ce\n0.250000 0.136270 0.850605 Ce\n0.452426 0.690596 0.450478 Ce\n0.750000 0.536833 0.064132 Ce\n0.750000 0.036833 0.435868 Ce\n0.250000 0.636270 0.649395 Ce\n0.250000 0.928476 0.340819 Ce\n0.750000 0.071524 0.659181 Ce\n0.952426 0.309404 0.549522 Ce\n0.547574 0.309404 0.549522 Ce\n0.452426 0.190596 0.049522 Ce\n0.952426 0.809404 0.950478 Ce\n0.250000 0.963167 0.564132 Ce\n0.250000 0.245257 0.970814 C\n0.750000 0.254743 0.470814 C\n0.750000 0.681220 0.957115 C\n0.750000 0.181220 0.542885 C\n0.250000 0.818780 0.457115 C\n0.250000 0.318780 0.042885 C\n0.250000 0.745257 0.529186 C\n0.750000 0.754743 0.029186 C\n0.534280 0.068476 0.888251 Br\n0.750000 0.839220 0.788780 Br\n0.427719 0.613884 0.061085 Br\n0.750000 0.113413 0.059103 Br\n0.965720 0.568476 0.611749 Br\n0.534280 0.568476 0.611749 Br\n0.572281 0.886116 0.561085 Br\n0.250000 0.660780 0.288780 Br\n0.051354 0.135178 0.675293 Br\n0.250000 0.886587 0.940897 Br\n0.927719 0.386116 0.938915 Br\n0.965720 0.068476 0.888251 Br\n0.427719 0.113884 0.438915 Br\n0.250000 0.372045 0.771752 Br\n0.051354 0.635178 0.824707 Br\n0.948646 0.864822 0.324707 Br\n0.572281 0.386116 0.938915 Br\n0.750000 0.339220 0.711220 Br\n0.072281 0.113884 0.438915 Br\n0.948646 0.364822 0.175293 Br\n0.927719 0.886116 0.561085 Br\n0.551354 0.864822 0.324707 Br\n0.072281 0.613884 0.061085 Br\n0.250000 0.386587 0.559103 Br\n0.551354 0.364822 0.175293 Br\n0.250000 0.872045 0.728248 Br\n0.465720 0.431524 0.388251 Br\n0.750000 0.613413 0.440897 Br\n0.750000 0.127955 0.271752 Br\n0.448646 0.635178 0.824707 Br\n0.034280 0.431524 0.388251 Br\n0.465720 0.931524 0.111749 Br\n0.448646 0.135178 0.675293 Br\n0.750000 0.627955 0.228248 Br\n0.250000 0.160780 0.211220 Br\n0.034280 0.931524 0.111749 Br\n",
"nsites": 64,
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"density": 5.169083786773371,
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"volume": 1855.170048313724,
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"formula_full": "Ce20 C8 Br36",
"formula_reduced": "Ce5C2Br9",
"formula_anonymous": "A2B5C9",
"energy": -380.33146874,
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"updated_at": "2021-11-28T01:34:26.678000Z",
"spacegroup": 62
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{
"id": "mp-3444",
"created_at": "2022-09-04T14:39:40.291788Z",
"structure_string": "Er2 Ta2 O8\n1.0\n5.490180 0.000000 0.000000\n0.000000 5.122891 0.000000\n0.000000 0.589131 5.277037\nEr Ta O\n2 2 8\ndirect\n0.767940 0.000000 0.750000 Er\n0.232060 0.000000 0.250000 Er\n0.694865 0.500000 0.250000 Ta\n0.305135 0.500000 0.750000 Ta\n0.565323 0.267222 0.003547 O\n0.565323 0.732778 0.496453 O\n0.434677 0.732778 0.996453 O\n0.434677 0.267222 0.503547 O\n0.083968 0.751821 0.597706 O\n0.083968 0.248179 0.902294 O\n0.916032 0.248179 0.402294 O\n0.916032 0.751821 0.097706 O\n",
"nsites": 12,
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"elements": [
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"density": 9.223589422204139,
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"volume": 148.41979865664254,
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"formula_full": "Er2 Ta2 O8",
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"spacegroup": 13
},
{
"id": "mp-20534",
"created_at": "2022-09-04T14:40:00.546122Z",
"structure_string": "Gd1 Mg3\n1.0\n0.000000 3.635770 3.635770\n3.635770 0.000000 3.635770\n3.635770 3.635770 0.000000\nGd Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"volume": 96.12120378156207,
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"formula_full": "Gd1 Mg3",
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"energy": -19.20957762,
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{
"id": "mp-1212946",
"created_at": "2022-09-04T14:39:40.167409Z",
"structure_string": "Dy4 V4 O8\n1.0\n-3.095552 3.095552 5.820172\n3.095552 -3.095552 5.820172\n3.095552 3.095552 -5.820172\nDy V O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.375000 0.625000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.175224 0.409388 0.234164 O\n0.175224 0.941060 0.765836 O\n0.159388 0.425224 0.734164 O\n0.574776 0.840612 0.265836 O\n0.691060 0.425224 0.265836 O\n0.574776 0.308940 0.734164 O\n0.590612 0.824776 0.765836 O\n0.058940 0.824776 0.234164 O\n",
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"formula_full": "Dy4 V4 O8",
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{
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"created_at": "2022-09-04T14:39:40.196284Z",
"structure_string": "Mg14 Si1 W1\n1.0\n6.193805 0.000000 0.000000\n-3.096903 5.363992 -0.000000\n0.000000 -0.000000 9.989681\nMg Si W\n14 1 1\ndirect\n0.166101 0.833050 0.125000 Mg\n0.167964 0.833982 0.625000 Mg\n0.666950 0.333899 0.125000 Mg\n0.666018 0.332036 0.625000 Mg\n0.666950 0.833050 0.125000 Mg\n0.666018 0.833982 0.625000 Mg\n0.326417 0.173583 0.378343 Mg\n0.326417 0.173583 0.871657 Mg\n0.326417 0.652835 0.378343 Mg\n0.326417 0.652835 0.871657 Mg\n0.847165 0.173583 0.378343 Mg\n0.847165 0.173583 0.871657 Mg\n0.833333 0.666667 0.377171 Mg\n0.833333 0.666667 0.872829 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 W\n",
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{
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"structure_string": "Si2 H12 N4 F8\n1.0\n7.219412 0.000000 0.000000\n0.000000 5.118573 0.000000\n0.000000 0.254642 6.894855\nSi H N F\n2 12 4 8\ndirect\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.486285 0.584916 0.696605 H\n0.986285 0.415084 0.803395 H\n0.513715 0.415084 0.303395 H\n0.013715 0.584916 0.196605 H\n0.568666 0.821251 0.829940 H\n0.068666 0.178749 0.670060 H\n0.431334 0.178749 0.170060 H\n0.931334 0.821251 0.329940 H\n0.341055 0.800462 0.789677 H\n0.841055 0.199538 0.710323 H\n0.658945 0.199538 0.210323 H\n0.158945 0.800462 0.289677 H\n0.469658 0.778939 0.728087 N\n0.969658 0.221061 0.771913 N\n0.530342 0.221061 0.271913 N\n0.030342 0.778939 0.228087 N\n0.722239 0.890875 0.483353 F\n0.222239 0.109125 0.016647 F\n0.277761 0.109125 0.516647 F\n0.777761 0.890875 0.983353 F\n0.575095 0.247856 0.641754 F\n0.075095 0.752144 0.858246 F\n0.424905 0.752144 0.358246 F\n0.924905 0.247856 0.141754 F\n",
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"formula_full": "Si2 H12 N4 F8",
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{
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"created_at": "2022-09-04T14:39:40.229798Z",
"structure_string": "La2 Fe1 P2 O1\n1.0\n3.449217 0.000000 0.000000\n0.000000 3.449217 0.000000\n0.000000 0.000000 14.618454\nLa Fe P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.144184 La\n0.500000 0.500000 0.855816 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.656249 P\n0.500000 0.500000 0.343751 P\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "La2 Fe1 P2 O1",
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{
"id": "mp-1226112",
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"structure_string": "Co5 Sn2 As2\n1.0\n-2.040527 -3.534105 0.000000\n-4.081054 0.000000 0.000000\n0.000000 0.000000 -9.627830\nCo Sn As\n5 2 2\ndirect\n0.999962 0.000019 0.257490 Co\n0.000007 0.999996 0.755947 Co\n0.999962 0.000019 0.992510 Co\n0.000007 0.999996 0.494053 Co\n0.333387 0.333307 0.125000 Co\n0.666547 0.666727 0.125000 Sn\n0.666675 0.666663 0.625000 Sn\n0.333426 0.333287 0.377530 As\n0.333426 0.333287 0.872470 As\n",
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{
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"spacegroup": 221
},
{
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}
]
}