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{
"id": "mp-1040853",
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"structure_string": "La1 Ta1 Cr1 O6\n1.0\n5.495417 0.000000 0.000000\n-2.728505 4.770796 0.000000\n-2.737165 -1.595692 4.494386\nLa Ta Cr O\n1 1 1 6\ndirect\n0.495838 0.738131 0.756412 La\n0.000079 0.989467 0.505961 Ta\n0.994468 0.486798 0.002992 Cr\n0.499561 0.743930 0.312828 O\n0.943429 0.709632 0.213365 O\n0.064809 0.289513 0.773312 O\n0.949393 0.207166 0.208571 O\n0.050192 0.759766 0.776632 O\n0.502645 0.234185 0.710165 O\n",
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{
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"structure_string": "La1 Cr1 Sn1 O6\n1.0\n5.500231 0.000000 0.000000\n-2.728238 4.802404 0.000000\n-2.740392 -1.617759 4.527238\nLa Cr Sn O\n1 1 1 6\ndirect\n0.985719 0.242443 0.248175 La\n0.495346 0.004764 0.501370 Cr\n0.491028 0.500495 0.997838 Sn\n0.408248 0.675539 0.253082 O\n0.497643 0.800353 0.770190 O\n0.516432 0.209659 0.216883 O\n0.012719 0.809528 0.269201 O\n0.962700 0.203631 0.689625 O\n0.528516 0.293353 0.711809 O\n",
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"formula_full": "La1 Cr1 Sn1 O6",
"formula_reduced": "LaCrSnO6",
"formula_anonymous": "ABCD6",
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{
"id": "mp-1040851",
"created_at": "2022-09-04T14:40:56.455519Z",
"structure_string": "Zn4 Sn8 P8 O36\n1.0\n6.442057 0.000000 0.000000\n0.000000 8.169371 0.000000\n0.000000 0.000000 16.279337\nZn Sn P O\n4 8 8 36\ndirect\n0.750000 0.513307 0.812120 Zn\n0.750000 0.986693 0.312120 Zn\n0.250000 0.013307 0.687880 Zn\n0.250000 0.486693 0.187880 Zn\n0.750000 0.879144 0.885445 Sn\n0.250000 0.120856 0.114555 Sn\n0.250000 0.379144 0.614555 Sn\n0.750000 0.620856 0.385445 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.250000 0.887692 0.936377 P\n0.750000 0.112308 0.063623 P\n0.750000 0.387692 0.563623 P\n0.250000 0.612308 0.436377 P\n0.750000 0.900658 0.710304 P\n0.750000 0.599342 0.210304 P\n0.250000 0.400658 0.789696 P\n0.250000 0.099342 0.289696 P\n0.048912 0.075488 0.342054 O\n0.548912 0.924512 0.657946 O\n0.951088 0.575488 0.157946 O\n0.451088 0.424512 0.842054 O\n0.951088 0.924512 0.657946 O\n0.451088 0.075488 0.342054 O\n0.048912 0.424512 0.842054 O\n0.548912 0.575488 0.157946 O\n0.250000 0.777154 0.483519 O\n0.750000 0.222846 0.516481 O\n0.750000 0.277154 0.016481 O\n0.250000 0.722846 0.983519 O\n0.750000 0.642282 0.919464 O\n0.250000 0.357718 0.080536 O\n0.250000 0.142282 0.580536 O\n0.750000 0.857718 0.419464 O\n0.750000 0.731817 0.756024 O\n0.250000 0.268183 0.243976 O\n0.250000 0.231817 0.743976 O\n0.750000 0.768183 0.256024 O\n0.436069 0.596782 0.377026 O\n0.936069 0.403218 0.622974 O\n0.563931 0.096782 0.122974 O\n0.063931 0.903218 0.877026 O\n0.563931 0.403218 0.622974 O\n0.063931 0.596782 0.377026 O\n0.436069 0.903218 0.877026 O\n0.936069 0.096782 0.122974 O\n0.750000 0.966946 0.002467 O\n0.250000 0.527843 0.716745 O\n0.250000 0.972157 0.216745 O\n0.750000 0.027843 0.783255 O\n0.750000 0.533054 0.502467 O\n0.250000 0.466946 0.497533 O\n0.250000 0.033054 0.997533 O\n0.750000 0.472157 0.283255 O\n",
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"elements": [
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"formula_full": "Zn4 Sn8 P8 O36",
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"energy_uncorrected": -358.11027212,
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"total_magnetization": 8.38e-05,
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"updated_at": "2021-11-28T01:34:59.841000Z",
"spacegroup": 62
},
{
"id": "mp-1040838",
"created_at": "2022-09-04T14:46:52.137063Z",
"structure_string": "Ho2 Bi4 O12\n1.0\n5.608072 0.000000 0.000000\n0.000000 6.074602 0.000000\n0.000000 0.000000 8.239915\nHo Bi O\n2 4 12\ndirect\n0.034212 0.661230 0.000000 Ho\n0.534212 0.338770 0.500000 Ho\n0.009603 0.231168 0.751689 Bi\n0.009603 0.231168 0.248311 Bi\n0.509603 0.768832 0.251689 Bi\n0.509603 0.768832 0.748311 Bi\n0.155060 0.221369 0.500000 O\n0.169224 0.919090 0.818844 O\n0.169224 0.919090 0.181156 O\n0.278184 0.483058 0.808228 O\n0.278184 0.483058 0.191772 O\n0.408866 0.696140 0.500000 O\n0.655060 0.778631 0.000000 O\n0.669224 0.080910 0.318844 O\n0.669224 0.080910 0.681156 O\n0.778184 0.516942 0.691772 O\n0.778184 0.516942 0.308228 O\n0.908866 0.303860 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Ho-O",
"density": 8.031982933433834,
"density_atomic": 0.06412366903046711,
"volume": 280.7075807132566,
"volume_molar": 9.391447574746069,
"formula_full": "Ho2 Bi4 O12",
"formula_reduced": "Ho(BiO3)2",
"formula_anonymous": "AB2C6",
"energy": -120.37770226,
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"updated_at": "2021-11-28T01:37:41.169000Z",
"spacegroup": 31
},
{
"id": "mp-1040837",
"created_at": "2022-09-04T14:41:44.966958Z",
"structure_string": "Zn4 Cr8 P8 O32\n1.0\n2.553655 9.037811 0.000000\n-2.553655 9.037811 0.000000\n0.000000 8.404619 13.978496\nZn Cr P O\n4 8 8 32\ndirect\n0.163931 0.571340 0.126155 Zn\n0.428660 0.836069 0.373845 Zn\n0.571340 0.163931 0.626155 Zn\n0.836069 0.428660 0.873845 Zn\n0.362958 0.843397 0.029285 Cr\n0.156603 0.637042 0.470715 Cr\n0.637042 0.156603 0.970715 Cr\n0.000000 0.500000 0.000000 Cr\n0.843397 0.362958 0.529285 Cr\n0.690499 0.309501 0.750000 Cr\n0.309501 0.690499 0.250000 Cr\n0.500000 0.000000 0.500000 Cr\n0.490055 0.933955 0.142346 P\n0.802476 0.229722 0.393423 P\n0.509945 0.066045 0.857654 P\n0.229722 0.802476 0.893423 P\n0.933955 0.490055 0.642346 P\n0.066045 0.509945 0.357654 P\n0.197524 0.770278 0.606577 P\n0.770278 0.197524 0.106577 P\n0.194918 0.298289 0.893337 O\n0.608597 0.218581 0.083666 O\n0.298289 0.194918 0.393337 O\n0.663312 0.180579 0.480171 O\n0.649097 0.803170 0.938064 O\n0.670001 0.397019 0.305754 O\n0.819421 0.336688 0.019829 O\n0.926988 0.117460 0.878446 O\n0.336688 0.819421 0.519829 O\n0.781419 0.391403 0.416334 O\n0.617779 0.132848 0.857089 O\n0.993287 0.410361 0.738245 O\n0.391403 0.781419 0.916334 O\n0.117460 0.926988 0.378446 O\n0.805082 0.701711 0.106663 O\n0.382221 0.867152 0.142911 O\n0.410361 0.993287 0.238245 O\n0.180579 0.663312 0.980171 O\n0.132848 0.617779 0.357089 O\n0.006713 0.589639 0.261755 O\n0.882540 0.073012 0.621554 O\n0.803170 0.649097 0.438064 O\n0.073012 0.882540 0.121554 O\n0.397019 0.670001 0.805754 O\n0.218581 0.608597 0.583666 O\n0.701711 0.805082 0.606663 O\n0.589639 0.006713 0.761755 O\n0.196830 0.350903 0.561936 O\n0.350903 0.196830 0.061936 O\n0.602981 0.329999 0.194246 O\n0.329999 0.602981 0.694246 O\n0.867152 0.382221 0.642911 O\n",
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"elements": [
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"density": 3.699163046850803,
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"volume": 645.2320339384142,
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"formula_full": "Zn4 Cr8 P8 O32",
"formula_reduced": "ZnCr2(PO4)2",
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"spacegroup": 15
},
{
"id": "mp-1040836",
"created_at": "2022-09-04T14:45:20.226087Z",
"structure_string": "La2 Cr2 Co2 O12\n1.0\n5.271665 -0.000706 0.036110\n-0.000764 6.154132 0.000291\n0.040450 0.000369 7.510711\nLa Cr Co O\n2 2 2 12\ndirect\n0.013638 0.872921 0.745231 La\n0.514048 0.627173 0.245493 La\n0.534134 0.078738 0.482444 Cr\n0.034259 0.420981 0.982342 Cr\n0.559659 0.076398 0.984767 Co\n0.060173 0.423842 0.484832 Co\n0.078298 0.467778 0.239329 O\n0.202562 0.190277 0.958966 O\n0.218135 0.161749 0.560294 O\n0.234246 0.646095 0.974708 O\n0.244894 0.657349 0.530862 O\n0.423807 0.030008 0.273846 O\n0.578348 0.032125 0.739116 O\n0.702564 0.309734 0.458947 O\n0.718381 0.338272 0.060250 O\n0.734651 0.853718 0.474496 O\n0.744301 0.843065 0.030718 O\n0.923966 0.469777 0.773774 O\n",
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"formula_full": "La2 Cr2 Co2 O12",
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{
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"formula_full": "La1 Cr1 Re1 O6",
"formula_reduced": "LaCrReO6",
"formula_anonymous": "ABCD6",
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{
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"nsites": 12,
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"elements": [
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:47:20.269486Z",
"structure_string": "La2 Cr2 Ag2 O12\n1.0\n7.105984 0.000000 0.000000\n0.000000 4.615384 0.000000\n0.000000 3.046757 8.549991\nLa Cr Ag O\n2 2 2 12\ndirect\n0.406297 0.849546 0.236457 La\n0.593703 0.849546 0.736457 La\n0.160145 0.943628 0.569900 Cr\n0.839855 0.943628 0.069900 Cr\n0.218956 0.512908 0.989129 Ag\n0.781044 0.512908 0.489129 Ag\n0.697189 0.372860 0.710541 O\n0.049221 0.110582 0.073342 O\n0.147891 0.783112 0.432176 O\n0.662969 0.190199 0.033740 O\n0.588129 0.834061 0.464591 O\n0.217649 0.663340 0.739919 O\n0.302811 0.372860 0.210541 O\n0.950779 0.110582 0.573342 O\n0.852109 0.783112 0.932176 O\n0.337031 0.190199 0.533740 O\n0.411871 0.834061 0.964591 O\n0.782351 0.663340 0.239919 O\n",
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{
"id": "mp-1040826",
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"structure_string": "La1 V1 Cr1 O6\n1.0\n5.298422 0.000000 0.000000\n-0.040587 5.387172 0.000000\n-2.637418 -2.673633 3.904895\nLa V Cr O\n1 1 1 6\ndirect\n0.279710 0.779136 0.037749 La\n0.029780 0.033004 0.550113 V\n0.524183 0.521729 0.533690 Cr\n0.242016 0.757372 0.544348 O\n0.275635 0.224483 0.499238 O\n0.718610 0.771773 0.478310 O\n0.773918 0.736006 0.987336 O\n0.232789 0.269051 0.001878 O\n0.764768 0.249268 0.468984 O\n",
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{
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]
}