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{
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{
"id": "mp-1234003",
"created_at": "2022-09-04T14:42:15.637828Z",
"structure_string": "Mg1 Mo6 O16\n1.0\n6.227144 -0.030550 -0.108442\n-3.140653 5.379776 0.173205\n-0.175785 0.227230 10.020534\nMg Mo O\n1 6 16\ndirect\n0.199051 0.365046 0.986894 Mg\n0.663637 0.798849 0.234246 Mo\n0.851536 0.178546 0.731089 Mo\n0.131735 0.335315 0.276883 Mo\n0.817620 0.651344 0.780742 Mo\n0.340481 0.141778 0.737421 Mo\n0.189484 0.877894 0.241713 Mo\n0.844491 0.143278 0.153414 O\n0.701922 0.860616 0.671683 O\n0.161773 0.303610 0.641448 O\n0.872890 0.713213 0.136722 O\n0.289195 0.201375 0.146234 O\n0.131855 0.849843 0.659323 O\n0.486980 0.451985 0.861221 O\n0.029123 0.521197 0.351204 O\n0.478110 0.959885 0.328704 O\n0.495768 0.021523 0.846985 O\n0.002581 0.984265 0.357126 O\n0.033776 0.034164 0.861790 O\n0.320098 0.647436 0.132780 O\n0.971087 0.445399 0.861352 O\n0.493712 0.532946 0.355390 O\n0.659767 0.345080 0.643419 O\n",
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{
"id": "mp-1204417",
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"structure_string": "Yb4 Zn34\n1.0\n0.000000 0.000000 -8.704856\n-4.525822 -7.807221 0.000000\n-4.525822 7.807221 0.000000\nYb Zn\n4 34\ndirect\n0.750000 0.000188 0.999812 Yb\n0.250000 0.999812 0.000188 Yb\n0.250000 0.666759 0.333241 Yb\n0.750000 0.333241 0.666759 Yb\n0.592133 0.666637 0.333363 Zn\n0.407867 0.333363 0.666637 Zn\n0.092133 0.333363 0.666637 Zn\n0.907867 0.666637 0.333363 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.750000 0.670142 0.028903 Zn\n0.750000 0.358941 0.330049 Zn\n0.750000 0.971466 0.641764 Zn\n0.750000 0.358236 0.028534 Zn\n0.750000 0.971097 0.329858 Zn\n0.750000 0.669951 0.641059 Zn\n0.250000 0.329858 0.971097 Zn\n0.250000 0.641059 0.669951 Zn\n0.250000 0.028534 0.358236 Zn\n0.250000 0.641764 0.971466 Zn\n0.250000 0.028903 0.670142 Zn\n0.250000 0.330049 0.358941 Zn\n0.482073 0.835857 0.671700 Zn\n0.481858 0.836127 0.163873 Zn\n0.482073 0.328300 0.164143 Zn\n0.517927 0.164143 0.328300 Zn\n0.518142 0.163873 0.836127 Zn\n0.517927 0.671700 0.835857 Zn\n0.982073 0.164143 0.328300 Zn\n0.981858 0.163873 0.836127 Zn\n0.982073 0.671700 0.835857 Zn\n0.017927 0.835857 0.671700 Zn\n0.018142 0.836127 0.163873 Zn\n0.017927 0.328300 0.164143 Zn\n",
"nsites": 38,
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"elements": [
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"density": 7.871561945071224,
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"formula_full": "Yb4 Zn34",
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"energy": -56.83309378,
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"spacegroup": 194
},
{
"id": "mp-978253",
"created_at": "2022-09-04T14:42:15.651557Z",
"structure_string": "Ce12 Si8 Rh8\n1.0\n5.547331 0.000000 0.000000\n0.000000 7.952764 0.000000\n0.000000 0.000000 13.173821\nCe Si Rh\n12 8 8\ndirect\n0.144250 0.241472 0.750000 Ce\n0.855750 0.758528 0.250000 Ce\n0.144250 0.258528 0.250000 Ce\n0.855750 0.741472 0.750000 Ce\n0.641865 0.388525 0.599438 Ce\n0.358135 0.611475 0.099438 Ce\n0.641865 0.111475 0.400562 Ce\n0.358135 0.888525 0.900562 Ce\n0.358135 0.611475 0.400562 Ce\n0.641865 0.388525 0.900562 Ce\n0.358135 0.888525 0.599438 Ce\n0.641865 0.111475 0.099438 Ce\n0.146567 0.250000 0.500000 Si\n0.853433 0.750000 0.000000 Si\n0.853433 0.750000 0.500000 Si\n0.146567 0.250000 0.000000 Si\n0.645582 0.096079 0.750000 Si\n0.354418 0.903921 0.250000 Si\n0.645582 0.403921 0.250000 Si\n0.354418 0.596079 0.750000 Si\n0.877470 0.034271 0.592598 Rh\n0.122530 0.965729 0.092598 Rh\n0.877470 0.465729 0.407402 Rh\n0.122530 0.534271 0.907402 Rh\n0.122530 0.965729 0.407402 Rh\n0.877470 0.034271 0.907402 Rh\n0.122530 0.534271 0.592598 Rh\n0.877470 0.465729 0.092598 Rh\n",
"nsites": 28,
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"elements": [
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"Si",
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],
"chemical_system": "Ce-Rh-Si",
"density": 7.798114754403979,
"density_atomic": 0.04817748202617165,
"volume": 581.1843795570189,
"volume_molar": 12.499907647162983,
"formula_full": "Ce12 Si8 Rh8",
"formula_reduced": "Ce3(SiRh)2",
"formula_anonymous": "A2B2C3",
"energy": -196.93129823,
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"updated_at": "2021-11-28T01:35:43.467000Z",
"spacegroup": 57
},
{
"id": "mp-707530",
"created_at": "2022-09-04T14:42:15.658357Z",
"structure_string": "Na6 Al2 P4 H4 O18\n1.0\n3.558029 7.718111 0.000000\n-3.558029 7.718111 0.000000\n0.000000 0.825801 7.091491\nNa Al P H O\n6 2 4 4 18\ndirect\n0.765105 0.234895 0.000000 Na\n0.234895 0.765105 0.000000 Na\n0.610235 0.610235 0.290727 Na\n0.389765 0.389765 0.709273 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.377111 0.377111 0.225838 P\n0.622889 0.622889 0.774162 P\n0.119768 0.119768 0.290028 P\n0.880232 0.880232 0.709972 P\n0.062470 0.062470 0.596242 H\n0.937530 0.937530 0.403758 H\n0.193186 0.193186 0.824780 H\n0.806814 0.806814 0.175220 H\n0.476451 0.476451 0.212678 O\n0.523549 0.523549 0.787322 O\n0.333586 0.333586 0.430247 O\n0.666414 0.666414 0.569753 O\n0.168300 0.527618 0.119188 O\n0.527618 0.168300 0.119188 O\n0.831700 0.472382 0.880812 O\n0.472382 0.831700 0.880812 O\n0.990270 0.350522 0.223403 O\n0.350522 0.990270 0.223403 O\n0.009730 0.649478 0.776597 O\n0.649478 0.009730 0.776597 O\n0.025874 0.025874 0.241451 O\n0.974126 0.974126 0.758549 O\n0.120959 0.120959 0.515771 O\n0.879041 0.879041 0.484229 O\n0.243431 0.243431 0.895078 O\n0.756569 0.756569 0.104922 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Al-H-Na-O-P",
"density": 2.591399588650282,
"density_atomic": 0.08729529995851376,
"volume": 389.48259546800534,
"volume_molar": 6.898585333760194,
"formula_full": "Na6 Al2 P4 H4 O18",
"formula_reduced": "Na3AlP2H2O9",
"formula_anonymous": "AB2C2D3E9",
"energy": -226.24281659,
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"updated_at": "2021-11-28T01:35:39.647000Z",
"spacegroup": 12
},
{
"id": "mp-761234",
"created_at": "2022-09-04T14:42:15.673537Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.259445 0.000000 0.000000\n0.105273 9.171189 0.000000\n0.024860 0.152570 10.082041\nLi Fe B O\n3 8 8 24\ndirect\n0.181613 0.169222 0.157822 Li\n0.332164 0.325768 0.887945 Li\n0.661242 0.670980 0.648024 Li\n0.164487 0.840233 0.631847 Fe\n0.183835 0.504194 0.133846 Fe\n0.308801 0.995282 0.877280 Fe\n0.333112 0.667304 0.374873 Fe\n0.665500 0.335028 0.625675 Fe\n0.672846 0.997591 0.122734 Fe\n0.826144 0.158399 0.385585 Fe\n0.832830 0.497616 0.880859 Fe\n0.166567 0.507635 0.635330 B\n0.167614 0.838301 0.133075 B\n0.336401 0.996746 0.373646 B\n0.326467 0.657898 0.867295 B\n0.661167 0.992661 0.626518 B\n0.670149 0.324883 0.121115 B\n0.838207 0.498233 0.381302 B\n0.827684 0.174580 0.886844 B\n0.091185 0.512824 0.342446 O\n0.086107 0.171583 0.890764 O\n0.200541 0.784841 0.828308 O\n0.253437 0.867816 0.432525 O\n0.174327 0.111820 0.352490 O\n0.190278 0.539464 0.919296 O\n0.308489 0.386526 0.650012 O\n0.309906 0.960495 0.092533 O\n0.274316 0.639838 0.584038 O\n0.295717 0.714434 0.179117 O\n0.409993 0.325172 0.111728 O\n0.408270 0.992509 0.667994 O\n0.587935 0.005654 0.329024 O\n0.583031 0.643752 0.850026 O\n0.698228 0.302094 0.841966 O\n0.751541 0.359938 0.417584 O\n0.678787 0.615903 0.390121 O\n0.677676 0.059451 0.930159 O\n0.814859 0.441626 0.076695 O\n0.803725 0.866274 0.632794 O\n0.766432 0.121072 0.577643 O\n0.803034 0.199258 0.170626 O\n0.910201 0.845723 0.125680 O\n0.910888 0.513862 0.676222 O\n",
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],
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"formula_full": "Li3 Fe8 B8 O24",
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{
"id": "mp-768153",
"created_at": "2022-09-04T14:42:15.685801Z",
"structure_string": "Li4 As2 P2 C2 O14\n1.0\n6.541741 0.000000 0.000000\n0.000000 5.097453 0.000000\n0.000000 0.612735 8.922373\nLi As P C O\n4 2 2 2 14\ndirect\n0.457856 0.240376 0.768448 Li\n0.042144 0.240376 0.768448 Li\n0.542144 0.759624 0.231552 Li\n0.957856 0.759624 0.231552 Li\n0.750000 0.820402 0.646911 As\n0.250000 0.179598 0.353089 As\n0.250000 0.746021 0.604435 P\n0.750000 0.253979 0.395565 P\n0.750000 0.724568 0.930322 C\n0.250000 0.275432 0.069678 C\n0.250000 0.257779 0.930830 O\n0.750000 0.953084 0.839057 O\n0.750000 0.514066 0.858583 O\n0.062972 0.884575 0.671775 O\n0.437028 0.884575 0.671775 O\n0.750000 0.189873 0.573168 O\n0.250000 0.449046 0.634542 O\n0.750000 0.550954 0.365458 O\n0.250000 0.810127 0.426832 O\n0.562972 0.115425 0.328225 O\n0.937028 0.115425 0.328225 O\n0.250000 0.485934 0.141417 O\n0.250000 0.046916 0.160943 O\n0.750000 0.742221 0.069170 O\n",
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"formula_full": "Li4 As2 P2 C2 O14",
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"spacegroup": 11
},
{
"id": "mp-1189428",
"created_at": "2022-09-04T14:42:15.651805Z",
"structure_string": "Cs4 Ir2 Cl10 O2\n1.0\n3.595765 -8.974723 0.000000\n3.595765 8.974723 0.000000\n0.000000 0.000000 8.723788\nCs Ir Cl O\n4 2 10 2\ndirect\n0.528251 0.471749 0.750000 Cs\n0.471749 0.528251 0.250000 Cs\n0.241043 0.758957 0.750000 Cs\n0.758957 0.241043 0.250000 Cs\n0.890278 0.109722 0.750000 Ir\n0.109722 0.890278 0.250000 Ir\n0.755916 0.244084 0.750000 Cl\n0.244084 0.755916 0.250000 Cl\n0.651825 0.881390 0.557779 Cl\n0.881390 0.651825 0.442221 Cl\n0.651825 0.881390 0.942221 Cl\n0.881390 0.651825 0.057779 Cl\n0.348175 0.118610 0.442221 Cl\n0.118610 0.348175 0.557779 Cl\n0.348175 0.118610 0.057779 Cl\n0.118610 0.348175 0.942221 Cl\n0.991036 0.008964 0.750000 O\n0.008964 0.991036 0.250000 O\n",
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"Cl",
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],
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"volume": 563.050635207746,
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"formula_full": "Cs4 Ir2 Cl10 O2",
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{
"id": "mp-28773",
"created_at": "2022-09-04T14:42:15.655315Z",
"structure_string": "Na16 Ga8 S20\n1.0\n6.178457 0.000000 0.000000\n0.000000 8.048313 0.000000\n0.000000 0.480464 20.107201\nNa Ga S\n16 8 20\ndirect\n0.743775 0.076156 0.956985 Na\n0.243775 0.923844 0.543015 Na\n0.256225 0.923844 0.043015 Na\n0.756225 0.076156 0.456985 Na\n0.458556 0.401988 0.897371 Na\n0.958556 0.598012 0.602629 Na\n0.541444 0.598012 0.102629 Na\n0.041444 0.401988 0.397371 Na\n0.475074 0.346565 0.716635 Na\n0.975074 0.653435 0.783365 Na\n0.524926 0.653435 0.283365 Na\n0.024926 0.346565 0.216635 Na\n0.500337 0.888374 0.700273 Na\n0.000337 0.111626 0.799727 Na\n0.499663 0.111626 0.299727 Na\n0.999663 0.888374 0.200273 Na\n0.086591 0.346045 0.036552 Ga\n0.913409 0.653955 0.963448 Ga\n0.413409 0.346045 0.536552 Ga\n0.067374 0.833446 0.365725 Ga\n0.567374 0.166554 0.134275 Ga\n0.932626 0.166554 0.634275 Ga\n0.432626 0.833446 0.865725 Ga\n0.586591 0.653955 0.463448 Ga\n0.523729 0.388848 0.426142 S\n0.976271 0.388848 0.926142 S\n0.476271 0.611152 0.573858 S\n0.015667 0.631948 0.292682 S\n0.515667 0.368052 0.207318 S\n0.984333 0.368052 0.707318 S\n0.023729 0.611152 0.073858 S\n0.484333 0.631948 0.792682 S\n0.570611 0.135278 0.597622 S\n0.070611 0.864722 0.902378 S\n0.429389 0.864722 0.402378 S\n0.929389 0.135278 0.097622 S\n0.563682 0.741985 0.970093 S\n0.063682 0.258015 0.529907 S\n0.436318 0.258015 0.029907 S\n0.936318 0.741985 0.470093 S\n0.522719 0.091010 0.827650 S\n0.022719 0.908990 0.672350 S\n0.477281 0.908990 0.172350 S\n0.977281 0.091010 0.327650 S\n",
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