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{
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{
"id": "mp-1183363",
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"structure_string": "Ba6 Th2\n1.0\n4.222008 -7.312732 0.000000\n4.222008 7.312732 0.000000\n0.000000 0.000000 6.525752\nBa Th\n6 2\ndirect\n0.175819 0.351638 0.250000 Ba\n0.648362 0.824181 0.250000 Ba\n0.175819 0.824181 0.250000 Ba\n0.824181 0.648362 0.750000 Ba\n0.351638 0.175819 0.750000 Ba\n0.824181 0.175819 0.750000 Ba\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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{
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"structure_string": "Li4 Fe4 Sn2 O12\n1.0\n2.599879 -4.472738 0.000000\n2.599879 4.472738 0.000000\n0.000000 0.000000 10.123271\nLi Fe Sn O\n4 4 2 12\ndirect\n0.660464 0.160464 0.750000 Li\n0.839536 0.339536 0.250000 Li\n0.160464 0.660464 0.750000 Li\n0.339536 0.839536 0.250000 Li\n0.836443 0.163557 0.500000 Fe\n0.663557 0.336443 0.000000 Fe\n0.336443 0.663557 0.000000 Fe\n0.163557 0.836443 0.500000 Fe\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.651227 0.009208 0.105065 O\n0.348773 0.990792 0.894935 O\n0.509208 0.151227 0.394935 O\n0.848773 0.490792 0.605065 O\n0.154538 0.154538 0.599752 O\n0.345462 0.345462 0.099752 O\n0.654538 0.654538 0.900248 O\n0.990792 0.348773 0.894935 O\n0.845462 0.845462 0.400248 O\n0.151227 0.509208 0.394935 O\n0.490792 0.848773 0.605065 O\n0.009208 0.651227 0.105065 O\n",
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},
{
"id": "mp-667291",
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"structure_string": "Re4 Hg8 O20\n1.0\n8.182203 0.000000 0.000000\n-0.172973 9.191693 0.000000\n-1.858118 -3.789980 8.228585\nRe Hg O\n4 8 20\ndirect\n0.899784 0.748088 0.460953 Re\n0.725558 0.347593 0.997103 Re\n0.274442 0.652407 0.002897 Re\n0.100216 0.251912 0.539047 Re\n0.367444 0.608102 0.429506 Hg\n0.691668 0.676576 0.809345 Hg\n0.632556 0.391898 0.570494 Hg\n0.338338 0.969150 0.805007 Hg\n0.308332 0.323424 0.190655 Hg\n0.661662 0.030850 0.194993 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.214302 0.114561 0.595603 O\n0.460113 0.853169 0.618569 O\n0.064920 0.683784 0.947388 O\n0.248266 0.072852 0.014582 O\n0.023181 0.165263 0.326682 O\n0.976819 0.834737 0.673318 O\n0.348171 0.757109 0.214347 O\n0.751734 0.927148 0.985418 O\n0.935080 0.316216 0.052612 O\n0.711039 0.551974 0.050721 O\n0.067800 0.702901 0.366408 O\n0.288961 0.448026 0.949279 O\n0.785698 0.885439 0.404397 O\n0.770064 0.571601 0.406332 O\n0.229936 0.428399 0.593668 O\n0.651829 0.242891 0.785653 O\n0.539887 0.146831 0.381431 O\n0.601103 0.272048 0.091962 O\n0.932200 0.297099 0.633592 O\n0.398897 0.727952 0.908038 O\n",
"nsites": 32,
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"elements": [
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"density": 7.1629836351793905,
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"formula_full": "Re4 Hg8 O20",
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"spacegroup": 2
},
{
"id": "mp-25991",
"created_at": "2022-09-04T14:45:21.706543Z",
"structure_string": "Li4 Ni6 P8 O28\n1.0\n7.875008 0.000000 0.000000\n0.000000 7.285038 0.000000\n0.000000 3.249187 8.865623\nLi Ni P O\n4 6 8 28\ndirect\n0.416267 0.707495 0.864197 Li\n0.083733 0.707495 0.364197 Li\n0.916267 0.292505 0.635803 Li\n0.583733 0.292505 0.135803 Li\n0.000000 0.000000 0.500000 Ni\n0.374398 0.811693 0.519183 Ni\n0.500000 0.000000 0.000000 Ni\n0.125602 0.811693 0.019183 Ni\n0.874398 0.188307 0.980817 Ni\n0.625602 0.188307 0.480817 Ni\n0.205647 0.116499 0.193727 P\n0.294353 0.116499 0.693727 P\n0.950831 0.404156 0.216841 P\n0.450831 0.595844 0.283159 P\n0.549169 0.404156 0.716841 P\n0.049169 0.595844 0.783159 P\n0.794353 0.883501 0.806273 P\n0.705647 0.883501 0.306273 P\n0.705189 0.011903 0.137105 O\n0.078513 0.033677 0.107343 O\n0.377725 0.150866 0.117987 O\n0.794811 0.011903 0.637105 O\n0.421487 0.033677 0.607343 O\n0.136374 0.322695 0.191461 O\n0.294811 0.988097 0.862895 O\n0.921487 0.966323 0.892657 O\n0.622275 0.849134 0.882013 O\n0.205189 0.988097 0.362895 O\n0.578513 0.966323 0.392657 O\n0.863626 0.677305 0.808539 O\n0.168330 0.621417 0.902862 O\n0.877725 0.849134 0.382013 O\n0.110281 0.721076 0.622286 O\n0.506072 0.615211 0.700091 O\n0.636374 0.677305 0.308539 O\n0.331670 0.621417 0.402862 O\n0.389719 0.721076 0.122286 O\n0.006072 0.384789 0.799909 O\n0.993928 0.615211 0.200091 O\n0.610281 0.278924 0.877714 O\n0.668330 0.378583 0.597138 O\n0.363626 0.322695 0.691461 O\n0.493928 0.384789 0.299909 O\n0.889719 0.278924 0.377714 O\n0.122275 0.150866 0.617987 O\n0.831670 0.378583 0.097138 O\n",
"nsites": 46,
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"elements": [
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"O"
],
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"density": 3.5119413238536272,
"density_atomic": 0.09044108150800939,
"volume": 508.61842022451134,
"volume_molar": 6.65863417330617,
"formula_full": "Li4 Ni6 P8 O28",
"formula_reduced": "Li2Ni3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
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"spacegroup": 14
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{
"id": "mp-1184606",
"created_at": "2022-09-04T14:45:21.780897Z",
"structure_string": "H2 Pt6\n1.0\n2.760716 -4.781701 0.000000\n2.760716 4.781701 0.000000\n0.000000 0.000000 4.218967\nH Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.171520 0.343039 0.250000 Pt\n0.656961 0.828480 0.250000 Pt\n0.171520 0.828480 0.250000 Pt\n0.828480 0.656961 0.750000 Pt\n0.343039 0.171520 0.750000 Pt\n0.828480 0.171520 0.750000 Pt\n",
"nsites": 8,
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"volume": 111.38847868727699,
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"formula_full": "H2 Pt6",
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{
"id": "mp-1216716",
"created_at": "2022-09-04T14:45:21.788888Z",
"structure_string": "U2 Al3 Ga1\n1.0\n4.729192 -2.729501 0.000000\n4.729192 2.729501 0.000000\n3.153834 0.000000 4.457440\nU Al Ga\n2 3 1\ndirect\n0.124130 0.124130 0.124130 U\n0.875870 0.875870 0.875870 U\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Ga\n",
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"elements": [
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"density": 9.04358683143785,
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"formula_full": "U2 Al3 Ga1",
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{
"id": "mp-1176153",
"created_at": "2022-09-04T14:45:21.791415Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.025233 0.000000 0.000000\n0.498834 9.897607 0.000000\n1.324901 2.846237 9.718753\nLi Mn Co O\n9 2 5 16\ndirect\n0.940368 0.684614 0.122633 Li\n0.440839 0.189409 0.125990 Li\n0.307589 0.562469 0.377620 Li\n0.810173 0.062951 0.376265 Li\n0.685253 0.442868 0.626336 Li\n0.183439 0.936454 0.623356 Li\n0.067437 0.314314 0.875907 Li\n0.564879 0.805638 0.872665 Li\n0.124553 0.623834 0.750927 Li\n0.004118 0.000519 0.996923 Mn\n0.369845 0.873781 0.253565 Mn\n0.505226 0.506227 0.990697 Co\n0.874475 0.375586 0.248267 Co\n0.735398 0.742514 0.512507 Co\n0.245843 0.250892 0.500399 Co\n0.634209 0.125684 0.747098 Co\n0.433011 0.848764 0.068674 O\n0.934979 0.352712 0.067953 O\n0.808381 0.725339 0.326268 O\n0.348312 0.225420 0.318440 O\n0.190485 0.605383 0.559436 O\n0.734608 0.104969 0.567756 O\n0.582205 0.468384 0.832998 O\n0.055738 0.976897 0.812965 O\n0.401089 0.522675 0.175534 O\n0.940718 0.026208 0.182138 O\n0.776910 0.401286 0.429056 O\n0.307633 0.896321 0.436090 O\n0.208020 0.275054 0.681914 O\n0.668103 0.780411 0.669652 O\n0.565257 0.149161 0.927991 O\n0.050906 0.643264 0.941978 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1018175",
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"structure_string": "Th2 Au2\n1.0\n1.894299 -6.011189 0.000000\n1.894299 6.011189 0.000000\n0.000000 0.000000 4.607182\nTh Au\n2 2\ndirect\n0.848832 0.151168 0.750000 Th\n0.151168 0.848832 0.250000 Th\n0.575324 0.424676 0.750000 Au\n0.424676 0.575324 0.250000 Au\n",
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{
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"created_at": "2022-09-04T14:45:21.836008Z",
"structure_string": "Na1 Li2 Ir1 F6\n1.0\n0.000000 4.169646 4.169646\n4.169646 0.000000 4.169646\n4.169646 4.169646 0.000000\nNa Li Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ir\n0.241742 0.241742 0.758258 F\n0.241742 0.758258 0.758258 F\n0.758258 0.758258 0.241742 F\n0.241742 0.758258 0.241742 F\n0.758258 0.241742 0.758258 F\n0.758258 0.241742 0.241742 F\n",
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"formula_anonymous": "ABC2D6",
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{
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"structure_string": "Li1 Pr1 O3\n1.0\n3.790912 0.000000 0.000000\n0.000000 3.790912 0.000000\n0.000000 0.000000 3.790912\nLi Pr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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},
{
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"elements": [
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],
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"density": 4.322561806449727,
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"formula_full": "Ba4 V4 As4 O24",
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"updated_at": "2021-11-28T01:37:07.168000Z",
"spacegroup": 14
}
]
}