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{
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{
"id": "mp-12178",
"created_at": "2022-09-04T14:42:04.411796Z",
"structure_string": "K1 Cr5 S8\n1.0\n1.751913 9.028252 0.000000\n-1.751913 9.028252 0.000000\n0.000000 2.368444 8.389575\nK Cr S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 K\n0.704131 0.704131 0.665982 Cr\n0.341972 0.341972 0.971025 Cr\n0.658028 0.658028 0.028975 Cr\n0.000000 0.000000 0.000000 Cr\n0.295869 0.295869 0.334018 Cr\n0.237817 0.237817 0.844970 S\n0.762183 0.762183 0.155030 S\n0.171655 0.171655 0.514706 S\n0.828345 0.828345 0.485294 S\n0.083797 0.083797 0.174085 S\n0.916203 0.916203 0.825915 S\n0.422595 0.422595 0.146394 S\n0.577405 0.577405 0.853606 S\n",
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{
"id": "mp-690647",
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"structure_string": "Ni2 H24 Br4 O28\n1.0\n7.895895 -0.000034 -0.000269\n3.947581 6.838471 -0.000186\n-0.000347 -0.000103 11.223068\nNi H Br O\n2 24 4 28\ndirect\n0.999944 0.000107 0.749605 Ni\n0.000656 0.999614 0.250234 Ni\n0.774669 0.291603 0.390114 H\n0.774572 0.291739 0.890038 H\n0.291973 0.933630 0.390153 H\n0.291649 0.933753 0.890019 H\n0.933550 0.774478 0.390195 H\n0.933596 0.774731 0.890038 H\n0.225373 0.708201 0.109840 H\n0.225413 0.708226 0.609895 H\n0.708368 0.066282 0.109985 H\n0.708066 0.066323 0.609882 H\n0.066231 0.225340 0.110008 H\n0.066339 0.225483 0.609844 H\n0.920681 0.352554 0.337250 H\n0.920358 0.352762 0.836927 H\n0.352860 0.726645 0.337301 H\n0.352608 0.726964 0.836927 H\n0.726804 0.920627 0.337161 H\n0.726839 0.920415 0.836884 H\n0.079349 0.647339 0.162776 H\n0.079518 0.647333 0.663037 H\n0.647566 0.273118 0.162892 H\n0.647229 0.273132 0.663009 H\n0.273301 0.079522 0.162822 H\n0.273086 0.079662 0.663087 H\n0.333277 0.333363 0.410508 Br\n0.333285 0.333337 0.910437 Br\n0.666612 0.666716 0.089513 Br\n0.666616 0.666734 0.589566 Br\n0.333300 0.333321 0.057048 O\n0.333291 0.333338 0.557133 O\n0.666603 0.666753 0.442943 O\n0.666605 0.666718 0.942872 O\n0.909758 0.239776 0.362660 O\n0.909535 0.239938 0.862403 O\n0.240143 0.850324 0.362747 O\n0.239778 0.850648 0.862399 O\n0.850634 0.909481 0.362628 O\n0.850443 0.909667 0.862371 O\n0.090407 0.760082 0.137452 O\n0.090390 0.760072 0.637416 O\n0.760317 0.149352 0.137638 O\n0.759964 0.149578 0.637389 O\n0.149619 0.090298 0.137527 O\n0.149467 0.090504 0.637409 O\n0.489024 0.398855 0.359380 O\n0.489025 0.398843 0.859293 O\n0.398753 0.112165 0.359353 O\n0.398754 0.112163 0.859256 O\n0.112097 0.489072 0.359361 O\n0.112094 0.489069 0.859281 O\n0.510839 0.601250 0.140641 O\n0.510900 0.601194 0.640704 O\n0.601163 0.887882 0.140669 O\n0.601104 0.887921 0.640729 O\n0.887793 0.510972 0.140648 O\n0.887814 0.511031 0.640705 O\n",
"nsites": 58,
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"elements": [
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"H",
"Br",
"O"
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"chemical_system": "Br-H-Ni-O",
"density": 2.491289975856558,
"density_atomic": 0.09570947770570028,
"volume": 606.0005904362555,
"volume_molar": 6.29210492456938,
"formula_full": "Ni2 H24 Br4 O28",
"formula_reduced": "NiH12(BrO7)2",
"formula_anonymous": "AB2C12D14",
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"spacegroup": 147
},
{
"id": "mp-582011",
"created_at": "2022-09-04T14:42:12.985336Z",
"structure_string": "Ce2 Cl6\n1.0\n3.812362 -6.603205 0.000000\n3.812362 6.603205 0.000000\n0.000000 0.000000 4.236578\nCe Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.912164 0.607377 0.250000 Cl\n0.087836 0.392623 0.750000 Cl\n0.607377 0.695213 0.750000 Cl\n0.392623 0.304787 0.250000 Cl\n0.304787 0.912164 0.750000 Cl\n0.695213 0.087836 0.250000 Cl\n",
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"formula_full": "Ce2 Cl6",
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"spacegroup": 176
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{
"id": "mp-1224744",
"created_at": "2022-09-04T14:42:04.354132Z",
"structure_string": "Gd6 Si4 Br2 O16\n1.0\n-3.170228 3.497277 9.189911\n3.170228 -3.497277 9.189911\n3.170228 3.497277 -9.189911\nGd Si Br O\n6 4 2 16\ndirect\n0.091597 0.717818 0.634488 Gd\n0.916669 0.282182 0.373778 Gd\n0.591597 0.957109 0.373778 Gd\n0.416669 0.042891 0.634488 Gd\n0.983792 0.619810 0.103602 Gd\n0.483792 0.380190 0.363983 Gd\n0.095383 0.220511 0.116703 Si\n0.896192 0.779489 0.874872 Si\n0.595383 0.478680 0.874872 Si\n0.396192 0.521320 0.116703 Si\n0.246381 0.985286 0.731667 Br\n0.746381 0.014714 0.261094 Br\n0.162907 0.443030 0.255187 O\n0.812157 0.556970 0.719877 O\n0.662907 0.407720 0.719877 O\n0.312157 0.592280 0.255187 O\n0.800400 0.641939 0.215982 O\n0.574042 0.358061 0.158461 O\n0.300400 0.084419 0.158461 O\n0.074042 0.915581 0.215982 O\n0.227126 0.353305 0.771058 O\n0.417753 0.646695 0.873821 O\n0.727126 0.956068 0.873821 O\n0.917753 0.043932 0.771058 O\n0.035141 0.322372 0.292432 O\n0.970060 0.677628 0.712769 O\n0.535141 0.242710 0.712769 O\n0.470060 0.757290 0.292432 O\n",
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"formula_full": "Gd6 Si4 Br2 O16",
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{
"id": "mp-1205500",
"created_at": "2022-09-04T14:42:04.374572Z",
"structure_string": "Sm3 Ag4 Sn4\n1.0\n-2.328109 3.708229 7.754376\n2.328109 -3.708229 7.754376\n2.328109 3.708229 -7.754376\nSm Ag Sn\n3 4 4\ndirect\n0.370884 0.870884 0.500000 Sm\n0.629116 0.129116 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.635833 0.330275 0.305559 Ag\n0.364167 0.669725 0.694441 Ag\n0.024716 0.330275 0.694441 Ag\n0.975284 0.669725 0.305559 Ag\n0.215985 0.215985 0.000000 Sn\n0.784015 0.784015 0.000000 Sn\n0.694201 0.500000 0.194201 Sn\n0.305799 0.500000 0.805799 Sn\n",
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"density": 8.41739942815906,
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"volume": 267.77911543334307,
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"formula_full": "Sm3 Ag4 Sn4",
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"energy": -47.41654733,
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{
"id": "mp-1207843",
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"structure_string": "V7 S8\n1.0\n3.191309 -5.527510 0.000000\n3.191309 5.527510 0.000000\n0.000000 0.000000 6.049679\nV S\n7 8\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.164140 0.328281 0.746959 S\n0.671719 0.835860 0.746959 S\n0.328281 0.164140 0.253041 S\n0.164140 0.835860 0.746959 S\n0.835860 0.671719 0.253041 S\n0.835860 0.164140 0.253041 S\n0.333333 0.666667 0.249121 S\n0.666667 0.333333 0.750879 S\n",
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"elements": [
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"formula_full": "V7 S8",
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{
"id": "mp-573073",
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"structure_string": "Cs14 Cu12 F38\n1.0\n6.348092 0.000000 0.000000\n0.000000 11.623877 0.000000\n0.000000 1.915146 16.063151\nCs Cu F\n14 12 38\ndirect\n0.007746 0.054809 0.150493 Cs\n0.990241 0.592660 0.794138 Cs\n0.009759 0.407340 0.205862 Cs\n0.507746 0.945191 0.349507 Cs\n0.999339 0.158365 0.433191 Cs\n0.499339 0.841635 0.066809 Cs\n0.509759 0.592660 0.294138 Cs\n0.000000 0.500000 0.500000 Cs\n0.000661 0.841635 0.566809 Cs\n0.492254 0.054809 0.650493 Cs\n0.490241 0.407340 0.705862 Cs\n0.500000 0.500000 0.000000 Cs\n0.500661 0.158365 0.933191 Cs\n0.992254 0.945191 0.849507 Cs\n0.997098 0.672974 0.013130 Cu\n0.996459 0.271308 0.821163 Cu\n0.497098 0.327026 0.486870 Cu\n0.503541 0.271308 0.321163 Cu\n0.002902 0.327026 0.986870 Cu\n0.506370 0.232659 0.151897 Cu\n0.006370 0.767341 0.348103 Cu\n0.496459 0.728692 0.678837 Cu\n0.993630 0.232659 0.651897 Cu\n0.502902 0.672974 0.513130 Cu\n0.003541 0.728692 0.178837 Cu\n0.493630 0.767341 0.848103 Cu\n0.808804 0.640508 0.111694 F\n0.277183 0.276980 0.074129 F\n0.773221 0.356908 0.864004 F\n0.288165 0.708819 0.431644 F\n0.500000 0.500000 0.500000 F\n0.711835 0.291181 0.568356 F\n0.997818 0.383991 0.688721 F\n0.721680 0.813606 0.720728 F\n0.002182 0.616009 0.311279 F\n0.778320 0.813606 0.220728 F\n0.726779 0.356908 0.364004 F\n0.801651 0.187123 0.753031 F\n0.691196 0.640508 0.611694 F\n0.502182 0.383991 0.188721 F\n0.788165 0.291181 0.068356 F\n0.278320 0.186394 0.279272 F\n0.497818 0.616009 0.811279 F\n0.989429 0.078903 0.622900 F\n0.222817 0.276980 0.574129 F\n0.489429 0.921097 0.877100 F\n0.003410 0.834066 0.040872 F\n0.698349 0.187123 0.253031 F\n0.510571 0.078903 0.122900 F\n0.191196 0.359492 0.888306 F\n0.198349 0.812877 0.246969 F\n0.301651 0.812877 0.746969 F\n0.308804 0.359492 0.388306 F\n0.010571 0.921097 0.377100 F\n0.226779 0.643092 0.135996 F\n0.211835 0.708819 0.931644 F\n0.777183 0.723020 0.425871 F\n0.722817 0.723020 0.925871 F\n0.221680 0.186394 0.779272 F\n0.496590 0.834066 0.540872 F\n0.273221 0.643092 0.635996 F\n0.503410 0.165934 0.459128 F\n0.000000 0.500000 0.000000 F\n0.996590 0.165934 0.959128 F\n",
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"formula_full": "Cs14 Cu12 F38",
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"spacegroup": 14
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{
"id": "mp-1402767",
"created_at": "2022-09-04T14:42:04.394195Z",
"structure_string": "Zn2 Ni4 O10\n1.0\n3.831437 0.000000 0.000000\n0.000000 5.568473 0.000000\n0.000000 0.000000 10.756471\nZn Ni O\n2 4 10\ndirect\n0.000000 0.729444 0.500000 Zn\n0.500000 0.270556 0.000000 Zn\n0.500000 0.993214 0.652783 Ni\n0.000000 0.006786 0.847217 Ni\n0.000000 0.006786 0.152783 Ni\n0.500000 0.993214 0.347217 Ni\n0.000000 0.200363 0.000000 O\n0.500000 0.799637 0.500000 O\n0.000000 0.915068 0.670966 O\n0.500000 0.084932 0.829034 O\n0.000000 0.915068 0.329034 O\n0.500000 0.084932 0.170966 O\n0.500000 0.313743 0.438712 O\n0.000000 0.686257 0.061288 O\n0.000000 0.686257 0.938712 O\n0.500000 0.313743 0.561288 O\n",
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"formula_full": "Zn2 Ni4 O10",
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{
"id": "mp-1183742",
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"structure_string": "Ce6 Ga2\n1.0\n6.742062 0.000000 0.000000\n-3.371030 5.838796 0.000000\n0.000000 0.000000 5.081812\nCe Ga\n6 2\ndirect\n0.179817 0.359635 0.250000 Ce\n0.640366 0.820184 0.250000 Ce\n0.179818 0.820184 0.250000 Ce\n0.820183 0.640366 0.750001 Ce\n0.359635 0.179817 0.750001 Ce\n0.820183 0.179817 0.750001 Ce\n0.333333 0.666666 0.750001 Ga\n0.666666 0.333334 0.250000 Ga\n",
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{
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"formula_reduced": "BaCaNiF7",
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{
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"density_atomic": 0.0647535015386174,
"volume": 123.54544248435731,
"volume_molar": 9.300100561216048,
"formula_full": "Cu1 Pb1 F6",
"formula_reduced": "CuPbF6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:40.350000Z",
"spacegroup": 2
},
{
"id": "mp-2768",
"created_at": "2022-09-04T14:42:51.707755Z",
"structure_string": "Ba4 As2\n1.0\n-2.553519 2.553519 9.028906\n2.553519 -2.553519 9.028906\n2.553519 2.553519 -9.028906\nBa As\n4 2\ndirect\n0.315932 0.315932 0.000000 Ba\n0.684068 0.684068 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.132249 0.132249 0.000000 As\n0.867751 0.867751 0.000000 As\n",
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"elements": [
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"formula_full": "Ba4 As2",
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"updated_at": "2021-11-28T01:35:52.672000Z",
"spacegroup": 139
}
]
}