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{
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{
"id": "mp-1201929",
"created_at": "2022-09-04T14:42:16.457148Z",
"structure_string": "Ba4 La4 Sb8 Se24\n1.0\n15.461370 0.000000 0.000000\n0.000000 4.430273 0.000000\n0.000000 0.838263 17.081088\nBa La Sb Se\n4 4 8 24\ndirect\n0.290652 0.738600 0.672238 Ba\n0.790652 0.261400 0.827762 Ba\n0.709348 0.261400 0.327762 Ba\n0.209348 0.738600 0.172238 Ba\n0.126926 0.706201 0.906985 La\n0.626926 0.293799 0.593015 La\n0.873074 0.293799 0.093015 La\n0.373074 0.706201 0.406985 La\n0.369522 0.296330 0.973496 Sb\n0.869522 0.703670 0.526504 Sb\n0.630478 0.703670 0.026504 Sb\n0.130478 0.296330 0.473496 Sb\n0.027056 0.269236 0.696710 Sb\n0.527056 0.730764 0.803290 Sb\n0.972944 0.730764 0.303290 Sb\n0.472944 0.269236 0.196710 Sb\n0.987242 0.174408 0.941514 Se\n0.487242 0.825592 0.558486 Se\n0.012758 0.825592 0.058486 Se\n0.512758 0.174408 0.441514 Se\n0.328655 0.750743 0.872487 Se\n0.828655 0.249257 0.627513 Se\n0.671345 0.249257 0.127513 Se\n0.171345 0.750743 0.372487 Se\n0.207148 0.232688 0.021747 Se\n0.707148 0.767312 0.478253 Se\n0.792852 0.767312 0.978253 Se\n0.292852 0.232688 0.521747 Se\n0.587132 0.300968 0.910724 Se\n0.087132 0.699032 0.589276 Se\n0.412868 0.699032 0.089276 Se\n0.912868 0.300968 0.410724 Se\n0.174218 0.221775 0.779835 Se\n0.674218 0.778225 0.720165 Se\n0.825782 0.778225 0.220165 Se\n0.325782 0.221775 0.279835 Se\n0.968000 0.671559 0.795346 Se\n0.468000 0.328441 0.704654 Se\n0.032000 0.328441 0.204654 Se\n0.532000 0.671559 0.295346 Se\n",
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"spacegroup": 14
},
{
"id": "mp-1147748",
"created_at": "2022-09-04T14:42:16.457567Z",
"structure_string": "Ti1 Cu1 O3\n1.0\n4.013939 0.000000 0.000000\n0.000000 4.013939 0.000000\n0.000000 0.000000 3.777672\nTi Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.0821493668847122,
"volume": 60.86474174556893,
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"formula_full": "Ti1 Cu1 O3",
"formula_reduced": "TiCuO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:41.449000Z",
"spacegroup": 123
},
{
"id": "mp-1197223",
"created_at": "2022-09-04T14:42:20.083955Z",
"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
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"elements": [
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],
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"density": 2.3050026179839556,
"density_atomic": 0.10317664466396682,
"volume": 436.14521626051385,
"volume_molar": 5.836728631381012,
"formula_full": "Na4 Zn1 P4 H16 C2 N2 O16",
"formula_reduced": "Na4ZnP4H16C2(NO8)2",
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"energy": -267.63307427,
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"spacegroup": 2
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{
"id": "mp-676881",
"created_at": "2022-09-04T14:42:16.461340Z",
"structure_string": "Ho8 Zr6 O24\n1.0\n6.405281 0.000000 0.000000\n-1.043350 6.372916 0.000000\n-2.107008 -2.416726 12.468746\nHo Zr O\n8 6 24\ndirect\n0.389488 0.863337 0.096676 Ho\n0.311581 0.609503 0.819092 Ho\n0.299301 0.610168 0.319073 Ho\n0.859731 0.692158 0.446740 Ho\n0.688419 0.390497 0.180908 Ho\n0.140269 0.307842 0.553260 Ho\n0.610512 0.136663 0.903324 Ho\n0.700699 0.389832 0.680927 Ho\n0.992094 0.993406 0.247168 Zr\n0.391578 0.855942 0.593000 Zr\n0.007906 0.006594 0.752832 Zr\n0.855024 0.676841 0.946224 Zr\n0.144976 0.323159 0.053776 Zr\n0.608422 0.144058 0.407000 Zr\n0.320305 0.943949 0.788501 O\n0.036788 0.894025 0.089024 O\n0.317711 0.961034 0.297070 O\n0.075599 0.920317 0.594297 O\n0.589282 0.818548 0.963290 O\n0.923039 0.692847 0.791437 O\n0.173808 0.575083 0.965616 O\n0.568001 0.829804 0.463347 O\n0.407300 0.566320 0.158050 O\n0.923234 0.681644 0.277923 O\n0.185171 0.592308 0.469211 O\n0.592700 0.433680 0.841950 O\n0.426234 0.583539 0.658585 O\n0.826192 0.424917 0.034384 O\n0.076961 0.307153 0.208563 O\n0.573766 0.416461 0.341415 O\n0.410718 0.181452 0.036710 O\n0.814829 0.407692 0.530789 O\n0.076766 0.318356 0.722077 O\n0.431999 0.170196 0.536653 O\n0.963212 0.105975 0.910976 O\n0.679695 0.056051 0.211499 O\n0.924401 0.079683 0.405703 O\n0.682289 0.038966 0.702930 O\n",
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{
"id": "mp-773197",
"created_at": "2022-09-04T14:42:16.463119Z",
"structure_string": "Li4 Cr8 O26\n1.0\n3.419697 6.837800 0.000000\n-3.419697 6.837800 0.000000\n0.000000 4.537312 13.305655\nLi Cr O\n4 8 26\ndirect\n0.729610 0.734413 0.909888 Li\n0.265587 0.270390 0.590112 Li\n0.734413 0.729610 0.409888 Li\n0.270390 0.265587 0.090112 Li\n0.845219 0.133074 0.866463 Cr\n0.133074 0.845219 0.366463 Cr\n0.225644 0.233395 0.842633 Cr\n0.766605 0.774356 0.657367 Cr\n0.233395 0.225644 0.342633 Cr\n0.774356 0.766605 0.157367 Cr\n0.866926 0.154781 0.633537 Cr\n0.154781 0.866926 0.133537 Cr\n0.676013 0.290858 0.949014 O\n0.875785 0.897217 0.900172 O\n0.290858 0.676013 0.449014 O\n0.915284 0.897364 0.649133 O\n0.048712 0.449376 0.899261 O\n0.443377 0.066247 0.899058 O\n0.292065 0.303571 0.723994 O\n0.897217 0.875785 0.400172 O\n0.897364 0.915284 0.149133 O\n0.696429 0.707935 0.776006 O\n0.933753 0.556623 0.600942 O\n0.550624 0.951288 0.600739 O\n0.449376 0.048712 0.399261 O\n0.066247 0.443377 0.399058 O\n0.303571 0.292065 0.223994 O\n0.102636 0.084716 0.850867 O\n0.102783 0.124215 0.599828 O\n0.707935 0.696429 0.276006 O\n0.556623 0.933753 0.100942 O\n0.951288 0.550624 0.100739 O\n0.741657 0.258343 0.750000 O\n0.084716 0.102636 0.350867 O\n0.709142 0.323987 0.550986 O\n0.124215 0.102783 0.099828 O\n0.258343 0.741657 0.250000 O\n0.323987 0.709142 0.050986 O\n",
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"formula_full": "Li4 Cr8 O26",
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{
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"structure_string": "Zr2 Mo4 O16\n1.0\n4.037964 5.817263 0.000000\n-4.037964 5.817263 0.000000\n0.000000 4.084475 6.426929\nZr Mo O\n2 4 16\ndirect\n0.978995 0.021005 0.750000 Zr\n0.021005 0.978995 0.250000 Zr\n0.494744 0.936528 0.740703 Mo\n0.063472 0.505256 0.759297 Mo\n0.505256 0.063472 0.259297 Mo\n0.936528 0.494744 0.240703 Mo\n0.666896 0.590799 0.332145 O\n0.652112 0.050525 0.788816 O\n0.792674 0.021940 0.078047 O\n0.050525 0.652112 0.288816 O\n0.316795 0.990603 0.562384 O\n0.021940 0.792674 0.578047 O\n0.409201 0.333104 0.167855 O\n0.009397 0.683205 0.937616 O\n0.978060 0.207326 0.421953 O\n0.990603 0.316795 0.062384 O\n0.347888 0.949475 0.211184 O\n0.207326 0.978060 0.921953 O\n0.949475 0.347888 0.711184 O\n0.590799 0.666896 0.832145 O\n0.683205 0.009397 0.437616 O\n0.333104 0.409201 0.667855 O\n",
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{
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"formula_full": "Pd2 Au2 O4",
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{
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"created_at": "2022-09-04T14:42:16.642912Z",
"structure_string": "Ca2 Ir2 O6\n1.0\n1.394572 -5.408472 0.000000\n1.394572 5.408472 0.000000\n0.000000 0.000000 7.496320\nCa Ir O\n2 2 6\ndirect\n0.778240 0.221760 0.750000 Ca\n0.221760 0.778240 0.250000 Ca\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.645516 0.354484 0.496022 O\n0.354484 0.645516 0.503978 O\n0.354484 0.645516 0.996022 O\n0.645516 0.354484 0.003978 O\n0.497767 0.502233 0.750000 O\n0.502233 0.497767 0.250000 O\n",
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"formula_full": "Ca2 Ir2 O6",
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{
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{
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},
{
"id": "mp-1022813",
"created_at": "2022-09-04T14:42:18.258302Z",
"structure_string": "Li2 Y2 Mg12\n1.0\n5.133955 0.000000 0.000000\n0.000000 6.582845 0.000000\n0.000000 0.000000 11.427559\nLi Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.163023 Li\n0.500000 0.000000 0.663023 Li\n0.500000 0.000000 0.166090 Y\n0.500000 0.500000 0.666090 Y\n0.500000 0.242322 0.419852 Mg\n0.500000 0.757678 0.419852 Mg\n0.000000 0.742125 0.081793 Mg\n0.000000 0.257875 0.081793 Mg\n0.000000 0.000000 0.336047 Mg\n0.000000 0.500000 0.331546 Mg\n0.500000 0.742322 0.919852 Mg\n0.500000 0.257678 0.919852 Mg\n0.000000 0.242125 0.581793 Mg\n0.000000 0.757875 0.581793 Mg\n0.000000 0.500000 0.836047 Mg\n0.000000 0.000000 0.831546 Mg\n",
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],
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{
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"structure_string": "Sb16 H32 C8 S28 N4\n1.0\n5.055528 -5.925393 0.000000\n5.055528 5.925393 0.000000\n0.000000 0.000000 26.348783\nSb H C S N\n16 32 8 28 4\ndirect\n0.295869 0.096956 0.819904 Sb\n0.096956 0.295869 0.180096 Sb\n0.596956 0.795869 0.319904 Sb\n0.795869 0.596956 0.680096 Sb\n0.704131 0.903044 0.180096 Sb\n0.903044 0.704131 0.819904 Sb\n0.403044 0.204131 0.680096 Sb\n0.204131 0.403044 0.319904 Sb\n0.465707 0.534293 0.888736 Sb\n0.534293 0.465707 0.111264 Sb\n0.034293 0.965707 0.388736 Sb\n0.965707 0.034293 0.611264 Sb\n0.863830 0.136170 0.756116 Sb\n0.136170 0.863830 0.243884 Sb\n0.636170 0.363830 0.256116 Sb\n0.363830 0.636170 0.743884 Sb\n0.752155 0.247845 0.923683 H\n0.247845 0.752155 0.076317 H\n0.747845 0.252155 0.423683 H\n0.252155 0.747845 0.576317 H\n0.880215 0.119785 0.899079 H\n0.119785 0.880215 0.100921 H\n0.619785 0.380215 0.399079 H\n0.380215 0.619785 0.600921 H\n0.018103 0.391212 0.946020 H\n0.391212 0.018103 0.053980 H\n0.891212 0.518103 0.446020 H\n0.518103 0.891212 0.553980 H\n0.981897 0.608788 0.053980 H\n0.608788 0.981897 0.946020 H\n0.108788 0.481897 0.553980 H\n0.481897 0.108788 0.446020 H\n0.101444 0.193061 0.956835 H\n0.193061 0.101444 0.043165 H\n0.693061 0.601444 0.456835 H\n0.601444 0.693061 0.543165 H\n0.898556 0.806939 0.043165 H\n0.806939 0.898556 0.956835 H\n0.306939 0.398556 0.543165 H\n0.398556 0.306939 0.456835 H\n0.953793 0.266230 0.001811 H\n0.266230 0.953793 0.998189 H\n0.766230 0.453793 0.501811 H\n0.453793 0.766230 0.498189 H\n0.046207 0.733770 0.998189 H\n0.733770 0.046207 0.001811 H\n0.233770 0.546207 0.498189 H\n0.546207 0.233770 0.501811 H\n0.988754 0.259848 0.961608 C\n0.259848 0.988754 0.038392 C\n0.759848 0.488754 0.461608 C\n0.488754 0.759848 0.538392 C\n0.011246 0.740152 0.038392 C\n0.740152 0.011246 0.961608 C\n0.240152 0.511246 0.538392 C\n0.511246 0.240152 0.461608 C\n0.420402 0.579598 0.982974 S\n0.579598 0.420402 0.017026 S\n0.079598 0.920402 0.482974 S\n0.920402 0.079598 0.517026 S\n0.136512 0.863488 0.875746 S\n0.863488 0.136512 0.124254 S\n0.363488 0.636512 0.375746 S\n0.636512 0.363488 0.624254 S\n0.420162 0.217143 0.902518 S\n0.217143 0.420162 0.097482 S\n0.717143 0.920162 0.402518 S\n0.920162 0.717143 0.597482 S\n0.579838 0.782857 0.097482 S\n0.782857 0.579838 0.902518 S\n0.282857 0.079838 0.597482 S\n0.079838 0.282857 0.402518 S\n0.057238 0.942762 0.725480 S\n0.942762 0.057238 0.274520 S\n0.442762 0.557238 0.225480 S\n0.557238 0.442762 0.774520 S\n0.070542 0.295374 0.819900 S\n0.295374 0.070542 0.180100 S\n0.795374 0.570542 0.319900 S\n0.570542 0.795374 0.680100 S\n0.929458 0.704626 0.180100 S\n0.704626 0.929458 0.819900 S\n0.204626 0.429458 0.680100 S\n0.429458 0.204626 0.319900 S\n0.837451 0.162549 0.933486 N\n0.162549 0.837451 0.066514 N\n0.662549 0.337451 0.433486 N\n0.337451 0.662549 0.566514 N\n",
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}
]
}