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{
"id": "mp-1094250",
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{
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{
"id": "mp-1223366",
"created_at": "2022-09-04T14:40:25.383083Z",
"structure_string": "K2 Zr2 Cu2 Te6\n1.0\n4.205936 0.000000 0.000000\n2.102968 7.862632 0.000000\n0.000000 0.000000 11.131075\nK Zr Cu Te\n2 2 2 6\ndirect\n0.246611 0.506779 0.250216 K\n0.753389 0.493221 0.750216 K\n0.996596 0.006808 0.472491 Zr\n0.003404 0.993192 0.972491 Zr\n0.531796 0.936407 0.259941 Cu\n0.468204 0.063593 0.759941 Cu\n0.626899 0.746202 0.449838 Te\n0.378338 0.243325 0.555284 Te\n0.621662 0.756675 0.055284 Te\n0.373101 0.253798 0.949838 Te\n0.931757 0.136486 0.236141 Te\n0.068243 0.863514 0.736141 Te\n",
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"elements": [
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"chemical_system": "Cu-K-Te-Zr",
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"volume": 368.10161128344106,
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"formula_full": "K2 Zr2 Cu2 Te6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 36
},
{
"id": "mp-542996",
"created_at": "2022-09-04T14:39:59.299597Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n0.000000 5.604143 5.604143\n5.604143 0.000000 5.604143\n5.604143 5.604143 0.000000\nTa Fe Si\n6 16 7\ndirect\n0.203593 0.796407 0.203593 Ta\n0.203593 0.796407 0.796407 Ta\n0.796407 0.203593 0.203593 Ta\n0.796407 0.796407 0.203593 Ta\n0.203593 0.203593 0.796407 Ta\n0.796407 0.203593 0.796407 Ta\n0.173241 0.173241 0.173241 Fe\n0.519722 0.826759 0.826759 Fe\n0.826759 0.519722 0.826759 Fe\n0.826759 0.826759 0.519722 Fe\n0.173241 0.480278 0.173241 Fe\n0.173241 0.173241 0.480278 Fe\n0.480278 0.173241 0.173241 Fe\n0.826759 0.826759 0.826759 Fe\n0.380251 0.380251 0.380251 Fe\n0.140754 0.619749 0.619749 Fe\n0.619749 0.140754 0.619749 Fe\n0.619749 0.619749 0.140754 Fe\n0.380251 0.859246 0.380251 Fe\n0.380251 0.380251 0.859246 Fe\n0.859246 0.380251 0.380251 Fe\n0.619749 0.619749 0.619749 Fe\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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"density": 10.263880858869365,
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"volume": 352.012123747711,
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"formula_full": "Ta6 Fe16 Si7",
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"formula_anonymous": "A6B7C16",
"energy": -257.56914666,
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"updated_at": "2021-11-28T01:34:53.779000Z",
"spacegroup": 225
},
{
"id": "mp-1212584",
"created_at": "2022-09-04T14:40:32.484096Z",
"structure_string": "K8 V4 Cu4 S8\n1.0\n5.508451 0.000000 0.000000\n2.754226 6.923912 0.000000\n2.754226 0.000000 20.707958\nK V Cu S\n8 4 4 8\ndirect\n0.677859 0.269781 0.598446 K\n0.723695 0.730219 0.598446 K\n0.052360 0.269781 0.401554 K\n0.072141 0.230219 0.901554 K\n0.546086 0.730219 0.401554 K\n0.026305 0.769781 0.901554 K\n0.697640 0.230219 0.098446 K\n0.203914 0.769781 0.098446 K\n0.875000 0.250000 0.250000 V\n0.875000 0.750000 0.250000 V\n0.875000 0.250000 0.750000 V\n0.375000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 Cu\n0.375000 0.750000 0.250000 Cu\n0.375000 0.250000 0.750000 Cu\n0.875000 0.750000 0.750000 Cu\n0.177565 0.250964 0.164380 S\n0.658055 0.749036 0.164380 S\n0.571471 0.250964 0.835620 S\n0.572435 0.249036 0.335620 S\n0.592909 0.749036 0.835620 S\n0.091945 0.750964 0.335620 S\n0.178529 0.249036 0.664380 S\n0.157091 0.750964 0.664380 S\n",
"nsites": 24,
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"elements": [
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"Cu",
"S"
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"chemical_system": "Cu-K-S-V",
"density": 2.1597806583309533,
"density_atomic": 0.03038735756258532,
"volume": 789.8021389510418,
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"formula_full": "K8 V4 Cu4 S8",
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"formula_anonymous": "ABC2D2",
"energy": -104.23228124000002,
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"updated_at": "2021-11-28T01:34:53.776000Z",
"spacegroup": 70
},
{
"id": "mp-1222593",
"created_at": "2022-09-04T14:40:00.196221Z",
"structure_string": "Lu3 Mn1 Fe3 O10\n1.0\n-1.739573 -3.013028 0.000000\n1.739573 -3.013028 0.000000\n1.739573 1.004342 20.554403\nLu Mn Fe O\n3 1 3 10\ndirect\n0.999896 0.000052 0.999844 Lu\n0.805952 0.097024 0.708927 Lu\n0.190874 0.904563 0.286311 Lu\n0.624463 0.187768 0.436695 Mn\n0.374569 0.812716 0.561853 Fe\n0.236682 0.381659 0.855022 Fe\n0.761791 0.619104 0.142687 Fe\n0.557190 0.221405 0.335785 O\n0.439032 0.780484 0.658547 O\n0.903265 0.048367 0.854898 O\n0.094312 0.952844 0.141468 O\n0.300633 0.349683 0.950950 O\n0.697971 0.651015 0.046956 O\n0.171714 0.414143 0.757571 O\n0.825324 0.587338 0.237986 O\n0.706913 0.146544 0.560369 O\n0.309419 0.845290 0.464129 O\n",
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"elements": [
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],
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"density": 6.992812590212293,
"density_atomic": 0.07889840661061587,
"volume": 215.46696226578334,
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"formula_full": "Lu3 Mn1 Fe3 O10",
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"formula_anonymous": "AB3C3D10",
"energy": -144.63112917,
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"updated_at": "2021-11-28T01:34:53.775000Z",
"spacegroup": 160
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{
"id": "mp-766258",
"created_at": "2022-09-04T14:40:23.053164Z",
"structure_string": "Y13 Tm3 O24\n1.0\n9.235812 0.000000 0.000000\n-3.073153 8.715070 0.000000\n-3.078123 -4.354522 7.551032\nY Tm O\n13 3 24\ndirect\n0.031990 0.281572 0.249679 Y\n0.998985 0.500280 0.999980 Y\n0.283381 0.248730 0.032630 Y\n0.216255 0.750747 0.467523 Y\n0.750033 0.534185 0.282804 Y\n0.749744 0.032714 0.783626 Y\n0.500456 0.500536 0.500961 Y\n0.465790 0.216110 0.750468 Y\n0.535008 0.784624 0.249108 Y\n0.250689 0.466868 0.717237 Y\n0.249214 0.966207 0.216029 Y\n0.783749 0.249248 0.532526 Y\n0.966852 0.717731 0.750340 Y\n0.999665 0.999742 0.498591 Tm\n0.500453 0.999359 0.999898 Tm\n0.716043 0.751258 0.966722 Tm\n0.957299 0.489673 0.228733 O\n0.543230 0.267901 0.032993 O\n0.270960 0.542032 0.510161 O\n0.964502 0.739305 0.010083 O\n0.774674 0.765055 0.228056 O\n0.466685 0.956844 0.731843 O\n0.235702 0.010478 0.467321 O\n0.261719 0.229043 0.271817 O\n0.008948 0.775315 0.542452 O\n0.489835 0.532735 0.260796 O\n0.767984 0.029752 0.042445 O\n0.728153 0.270692 0.760279 O\n0.271337 0.728952 0.238805 O\n0.232196 0.966255 0.957004 O\n0.513677 0.471342 0.743464 O\n0.990424 0.225055 0.457356 O\n0.764630 0.989043 0.532563 O\n0.737866 0.770888 0.731226 O\n0.224860 0.234791 0.767987 O\n0.533263 0.043132 0.268109 O\n0.728993 0.457963 0.489778 O\n0.031797 0.260891 0.989805 O\n0.459863 0.732137 0.966721 O\n0.043098 0.510816 0.772083 O\n",
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{
"id": "mp-766510",
"created_at": "2022-09-04T14:40:19.078057Z",
"structure_string": "Li12 Mn1 Fe3 P4 C4 O28\n1.0\n6.513635 0.000000 0.000000\n0.000000 8.535956 0.000000\n0.000000 0.839274 10.005435\nLi Mn Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.907969 0.620358 Li\n0.000000 0.909524 0.120673 Li\n0.225306 0.725567 0.875689 Li\n0.774694 0.725567 0.875689 Li\n0.226136 0.726367 0.376550 Li\n0.773864 0.726367 0.376550 Li\n0.724212 0.274566 0.623556 Li\n0.275788 0.274566 0.623556 Li\n0.724657 0.274012 0.123058 Li\n0.275343 0.274012 0.123058 Li\n0.500000 0.091746 0.879730 Li\n0.500000 0.092966 0.380213 Li\n0.000000 0.340593 0.389019 Mn\n0.500000 0.665344 0.605778 Fe\n0.500000 0.664681 0.106342 Fe\n0.000000 0.333999 0.894483 Fe\n0.000000 0.586998 0.641650 P\n0.000000 0.589662 0.139668 P\n0.500000 0.412208 0.859266 P\n0.500000 0.411179 0.360013 P\n0.500000 0.965659 0.648834 C\n0.500000 0.965884 0.148566 C\n0.000000 0.034732 0.851327 C\n0.000000 0.032736 0.351751 C\n0.500000 0.928738 0.526242 O\n0.000000 0.888665 0.822000 O\n0.500000 0.929111 0.026003 O\n0.500000 0.852762 0.745319 O\n0.000000 0.886586 0.322180 O\n0.500000 0.852821 0.245010 O\n0.186658 0.688546 0.588017 O\n0.813342 0.688546 0.588017 O\n0.187042 0.689853 0.086035 O\n0.812958 0.689853 0.086035 O\n0.500000 0.578264 0.909611 O\n0.000000 0.571957 0.797852 O\n0.500000 0.578226 0.409391 O\n0.000000 0.576398 0.295686 O\n0.500000 0.428213 0.703160 O\n0.000000 0.420916 0.592017 O\n0.500000 0.428096 0.203478 O\n0.000000 0.421714 0.092971 O\n0.313273 0.310830 0.912550 O\n0.686727 0.310830 0.912550 O\n0.684808 0.309399 0.413494 O\n0.315192 0.309399 0.413494 O\n0.000000 0.147059 0.754881 O\n0.500000 0.111019 0.678227 O\n0.000000 0.144203 0.254610 O\n0.000000 0.071307 0.973694 O\n0.500000 0.111223 0.177945 O\n0.000000 0.068564 0.474154 O\n",
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"elements": [
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"formula_full": "Li12 Mn1 Fe3 P4 C4 O28",
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{
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},
{
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{
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{
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"structure_string": "Mn10 Si3 Ge3\n1.0\n3.509354 -6.078379 0.000000\n3.509354 6.078379 0.000000\n0.000000 0.000000 4.884964\nMn Si Ge\n10 3 3\ndirect\n0.000000 0.756529 0.000000 Mn\n0.243471 0.243471 0.000000 Mn\n0.756529 0.000000 0.000000 Mn\n0.000000 0.243100 0.500000 Mn\n0.756900 0.756900 0.500000 Mn\n0.243100 0.000000 0.500000 Mn\n0.333333 0.666667 0.255756 Mn\n0.666667 0.333333 0.255756 Mn\n0.666667 0.333333 0.744244 Mn\n0.333333 0.666667 0.744244 Mn\n0.000000 0.604967 0.500000 Si\n0.395033 0.395033 0.500000 Si\n0.604967 0.000000 0.500000 Si\n0.000000 0.398231 0.000000 Ge\n0.601769 0.601769 0.000000 Ge\n0.398231 0.000000 0.000000 Ge\n",
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}