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{
"id": "mp-1216523",
"created_at": "2022-09-04T14:40:15.689908Z",
"structure_string": "Y12 Ga4 Fe16 O48\n1.0\n-6.257887 6.257887 6.261067\n6.257887 -6.257887 6.261067\n6.257887 6.257887 -6.261067\nY Ga Fe O\n12 4 16 48\ndirect\n0.375000 0.500199 0.625199 Y\n0.875000 0.749801 0.374801 Y\n0.749585 0.625000 0.624585 Y\n0.000415 0.125000 0.375415 Y\n0.999580 0.499580 0.500000 Y\n0.750420 0.750420 0.000000 Y\n0.875000 0.250415 0.875415 Y\n0.375000 0.999585 0.124585 Y\n0.499801 0.125000 0.874801 Y\n0.250199 0.625000 0.125199 Y\n0.249580 0.249580 0.000000 Y\n0.500420 0.000420 0.500000 Y\n0.375000 0.249815 0.374815 Ga\n0.875000 0.000185 0.625185 Ga\n0.999815 0.625000 0.874815 Ga\n0.750185 0.125000 0.125185 Ga\n0.626124 0.875821 0.750732 Fe\n0.123876 0.374608 0.749697 Fe\n0.624911 0.374179 0.250303 Fe\n0.125089 0.875392 0.249268 Fe\n0.625392 0.375089 0.749268 Fe\n0.124179 0.874911 0.750303 Fe\n0.124608 0.373876 0.249697 Fe\n0.625821 0.876124 0.250732 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.500107 0.125107 Fe\n0.375000 0.749893 0.874893 Fe\n0.250107 0.125000 0.625107 Fe\n0.499893 0.625000 0.374893 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.532360 0.750204 0.834147 O\n0.217640 0.551787 0.717844 O\n0.833943 0.499796 0.282156 O\n0.916057 0.698213 0.165853 O\n0.657261 0.583999 0.374780 O\n0.540781 0.666001 0.573262 O\n0.209219 0.282481 0.625220 O\n0.092739 0.967519 0.426738 O\n0.948110 0.290814 0.540890 O\n0.749924 0.407221 0.459110 O\n0.801890 0.842779 0.842703 O\n0.000076 0.959186 0.157297 O\n0.719904 0.998638 0.665748 O\n0.030096 0.195844 0.778734 O\n0.417110 0.251362 0.221266 O\n0.332890 0.054156 0.334252 O\n0.596315 0.166760 0.126766 O\n0.710006 0.083240 0.929554 O\n0.039994 0.469548 0.873234 O\n0.153685 0.780452 0.070446 O\n0.300952 0.458346 0.957938 O\n0.500407 0.343014 0.042062 O\n0.449048 0.906986 0.657393 O\n0.249593 0.791654 0.342607 O\n0.448213 0.166057 0.665853 O\n0.249796 0.083943 0.782156 O\n0.301787 0.467640 0.217844 O\n0.500204 0.782360 0.334147 O\n0.032481 0.459219 0.125220 O\n0.717519 0.342739 0.926738 O\n0.333999 0.907261 0.874780 O\n0.416001 0.790781 0.073262 O\n0.157221 0.999924 0.959110 O\n0.040814 0.198110 0.040890 O\n0.709186 0.250076 0.657297 O\n0.592779 0.051890 0.342703 O\n0.804156 0.582890 0.834252 O\n0.001362 0.667110 0.721266 O\n0.945844 0.280096 0.278734 O\n0.748638 0.969904 0.165748 O\n0.219548 0.289994 0.373234 O\n0.530452 0.403685 0.570446 O\n0.916760 0.846315 0.626766 O\n0.833240 0.960006 0.429554 O\n0.093014 0.750407 0.542062 O\n0.208346 0.550952 0.457938 O\n0.541654 0.499593 0.842607 O\n0.656986 0.699048 0.157393 O\n",
"nsites": 80,
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"elements": [
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"density": 5.09161252353666,
"density_atomic": 0.081569201511819,
"volume": 980.7623283943557,
"volume_molar": 7.382860992120193,
"formula_full": "Y12 Ga4 Fe16 O48",
"formula_reduced": "Y3Ga(FeO3)4",
"formula_anonymous": "AB3C4D12",
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"updated_at": "2021-11-28T01:34:56.962000Z",
"spacegroup": 122
},
{
"id": "mp-1046270",
"created_at": "2022-09-04T14:40:32.885774Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n3.255966 0.000000 0.000000\n0.800992 8.367157 0.000000\n1.102319 3.812686 8.557708\nZn Sb O\n1 4 8\ndirect\n0.433039 0.381120 0.825259 Zn\n0.629981 0.694162 0.485518 Sb\n0.051170 0.794483 0.811824 Sb\n0.862640 0.306184 0.130213 Sb\n0.249090 0.338136 0.471469 Sb\n0.785213 0.389385 0.306820 O\n0.364742 0.154229 0.233818 O\n0.555006 0.927679 0.689502 O\n0.134725 0.643117 0.688359 O\n0.201168 0.610313 0.381736 O\n0.930634 0.259915 0.938040 O\n0.665534 0.423835 0.604435 O\n0.359464 0.476871 0.024216 O\n",
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"elements": [
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],
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"density": 4.846479399364903,
"density_atomic": 0.05576068616141097,
"volume": 233.13916838054647,
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"formula_full": "Zn1 Sb4 O8",
"formula_reduced": "Zn(SbO2)4",
"formula_anonymous": "AB4C8",
"energy": -79.1607392,
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"spacegroup": 1
},
{
"id": "mp-1080703",
"created_at": "2022-09-04T14:40:29.415120Z",
"structure_string": "Pr3 Al3 Pd3\n1.0\n3.643721 -6.311110 0.000000\n3.643721 6.311110 0.000000\n0.000000 0.000000 4.248384\nPr Al Pd\n3 3 3\ndirect\n0.420664 0.420664 0.500000 Pr\n0.579336 0.000000 0.500000 Pr\n0.000000 0.579336 0.500000 Pr\n0.772024 0.772024 0.000000 Al\n0.227976 0.000000 0.000000 Al\n0.000000 0.227976 0.000000 Al\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"density": 6.993685234115194,
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"volume": 195.3910315161367,
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"formula_full": "Pr3 Al3 Pd3",
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"formula_anonymous": "ABC",
"energy": -48.19556169,
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"updated_at": "2021-11-28T01:34:56.960000Z",
"spacegroup": 189
},
{
"id": "mp-1233873",
"created_at": "2022-09-04T14:40:52.459649Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.347233 -0.008626 -2.064302\n-0.746717 7.736186 -1.357712\n0.626638 0.127835 10.131666\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.704358 0.098449 0.720722 K\n0.295642 0.901551 0.279278 K\n0.000000 0.000000 0.000000 Mg\n0.656281 0.292692 0.338067 Fe\n0.343719 0.707308 0.661933 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.667713 0.691254 0.496923 P\n0.332287 0.308746 0.503077 P\n0.274629 0.076891 0.868867 P\n0.725371 0.923109 0.131133 P\n0.078270 0.593782 0.847819 P\n0.921730 0.406218 0.152181 P\n0.702651 0.502527 0.483482 O\n0.297349 0.497473 0.516518 O\n0.825190 0.811668 0.493711 O\n0.174810 0.188332 0.506289 O\n0.634488 0.056249 0.212267 O\n0.365512 0.943751 0.787733 O\n0.374515 0.250923 0.908174 O\n0.625485 0.749077 0.091826 O\n0.932633 0.935192 0.169342 O\n0.067367 0.064808 0.830658 O\n0.887008 0.351035 0.278394 O\n0.112992 0.648965 0.721606 O\n0.782924 0.426890 0.031105 O\n0.217076 0.573110 0.968895 O\n0.420674 0.236542 0.385584 O\n0.579326 0.763458 0.614416 O\n0.794020 0.164977 0.480489 F\n0.205980 0.835023 0.519511 F\n0.529030 0.398267 0.188919 F\n0.470970 0.601733 0.811081 F\n0.721149 0.997728 0.978562 F\n0.278851 0.002272 0.021438 F\n0.932017 0.438098 0.801443 F\n0.067983 0.561902 0.198557 F\n0.478861 0.297560 0.638858 F\n0.521139 0.702440 0.361142 F\n0.049563 0.264374 0.094294 F\n0.950437 0.735626 0.905706 F\n",
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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{
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"created_at": "2022-09-04T14:40:20.045974Z",
"structure_string": "Zr1 U1\n1.0\n1.518245 -2.615916 0.000000\n1.518245 2.615916 0.000000\n0.000000 0.000000 5.491659\nZr U\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 U\n",
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"spacegroup": 65
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{
"id": "mp-753515",
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"structure_string": "Sb6 O8 F2\n1.0\n2.727688 8.907967 0.000000\n-2.727688 8.907967 0.000000\n0.000000 1.200795 5.533058\nSb O F\n6 8 2\ndirect\n0.948139 0.366312 0.713067 Sb\n0.309719 0.686212 0.744978 Sb\n0.366312 0.948139 0.213067 Sb\n0.686212 0.309719 0.244978 Sb\n0.637059 0.038564 0.782441 Sb\n0.038564 0.637059 0.282441 Sb\n0.647317 0.477312 0.865892 O\n0.054374 0.166051 0.447783 O\n0.833949 0.945626 0.052217 O\n0.477312 0.647317 0.365892 O\n0.514922 0.348784 0.625350 O\n0.166051 0.054374 0.947783 O\n0.945626 0.833949 0.552217 O\n0.348784 0.514922 0.125350 O\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
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{
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{
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"structure_string": "Ca1 C2 S2 O2 F2\n1.0\n-2.448831 -4.698721 0.173151\n2.401200 -4.671582 0.168261\n2.420184 1.233754 9.417351\nCa C S O F\n1 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.537334 0.233461 0.338351 C\n0.462666 0.766539 0.661649 C\n0.444215 0.304417 0.154228 S\n0.555785 0.695583 0.845772 S\n0.268666 0.155093 0.105859 O\n0.731334 0.844907 0.894141 O\n0.691314 0.359904 0.386114 F\n0.308686 0.640096 0.613886 F\n",
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{
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{
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}