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{
"id": "mp-1233851",
"created_at": "2022-09-04T14:41:22.830687Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.129983\n7.842672 0.292703 0.000000\n0.374097 9.518120 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.744015 0.418773 Mg\n0.250000 0.595577 0.266295 Cd\n0.250000 0.150401 0.188103 Cd\n0.750000 0.371271 0.682363 Cd\n0.750000 0.962165 0.840941 Cd\n0.493796 0.518811 0.960829 Cu\n0.016337 0.009537 0.530271 Cu\n0.006204 0.518811 0.960829 Cu\n0.483663 0.009537 0.530271 Cu\n0.250000 0.611009 0.626053 As\n0.250000 0.142116 0.861252 As\n0.750000 0.338856 0.336664 As\n0.750000 0.857314 0.143246 As\n0.250000 0.771246 0.009177 H\n0.250000 0.260400 0.449022 H\n0.750000 0.279664 0.987553 H\n0.750000 0.749415 0.658823 H\n0.518292 0.360492 0.234306 O\n0.964436 0.812817 0.262222 O\n0.015580 0.575827 0.725001 O\n0.478498 0.132128 0.751886 O\n0.484420 0.575827 0.725001 O\n0.021502 0.132128 0.751886 O\n0.981708 0.360492 0.234306 O\n0.535564 0.812817 0.262222 O\n0.250000 0.484781 0.485416 O\n0.250000 0.981348 0.995804 O\n0.750000 0.498295 0.454686 O\n0.750000 0.062755 0.070855 O\n0.250000 0.824481 0.558319 O\n0.250000 0.319853 0.959071 O\n0.750000 0.156366 0.458758 O\n0.750000 0.730869 0.998912 O\n0.250000 0.644257 0.031550 O\n0.250000 0.138360 0.426785 O\n0.750000 0.386852 0.926055 O\n0.750000 0.860182 0.600779 O\n",
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"density": 4.912891242404912,
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
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"updated_at": "2021-11-28T01:35:26.544000Z",
"spacegroup": 6
},
{
"id": "mp-774708",
"created_at": "2022-09-04T14:39:20.497554Z",
"structure_string": "Zn4 H48 C12 S16 N24 O16\n1.0\n7.774745 0.000000 0.000000\n0.000000 11.134876 0.000000\n0.000000 0.000000 15.656055\nZn H C S N O\n4 48 12 16 24 16\ndirect\n0.345130 0.067663 0.350801 Zn\n0.345130 0.432337 0.850801 Zn\n0.654870 0.567663 0.350801 Zn\n0.654870 0.932337 0.850801 Zn\n0.383441 0.036207 0.771519 H\n0.139357 0.037724 0.061910 H\n0.326062 0.057518 0.664146 H\n0.921501 0.083872 0.918453 H\n0.708303 0.114782 0.077615 H\n0.814900 0.145316 0.492965 H\n0.661025 0.150743 0.409216 H\n0.290401 0.154392 0.050495 H\n0.055076 0.202664 0.262428 H\n0.986419 0.212830 0.674331 H\n0.033683 0.217635 0.899250 H\n0.596634 0.246581 0.108192 H\n0.596634 0.253419 0.608192 H\n0.033683 0.282365 0.399250 H\n0.986419 0.287170 0.174331 H\n0.055076 0.297336 0.762428 H\n0.290401 0.345608 0.550495 H\n0.661025 0.349257 0.909216 H\n0.814900 0.354684 0.992965 H\n0.708303 0.385218 0.577615 H\n0.921501 0.416128 0.418453 H\n0.326062 0.442482 0.164146 H\n0.139357 0.462276 0.561910 H\n0.383441 0.463793 0.271519 H\n0.616559 0.536207 0.771519 H\n0.860643 0.537724 0.061910 H\n0.673938 0.557518 0.664146 H\n0.078499 0.583872 0.918453 H\n0.291697 0.614782 0.077615 H\n0.185100 0.645316 0.492965 H\n0.338975 0.650743 0.409216 H\n0.709599 0.654392 0.050495 H\n0.944924 0.702664 0.262428 H\n0.013581 0.712830 0.674331 H\n0.966317 0.717635 0.899250 H\n0.403366 0.746581 0.108192 H\n0.403366 0.753419 0.608192 H\n0.966317 0.782365 0.399250 H\n0.013581 0.787170 0.174331 H\n0.944924 0.797336 0.762428 H\n0.709599 0.845608 0.550495 H\n0.338975 0.849257 0.909216 H\n0.185100 0.854684 0.992965 H\n0.291697 0.885218 0.577615 H\n0.078499 0.916128 0.418453 H\n0.673938 0.942482 0.164146 H\n0.860643 0.962276 0.561910 H\n0.616559 0.963793 0.271519 H\n0.334394 0.006190 0.976685 C\n0.603655 0.115012 0.198312 C\n0.938265 0.136250 0.791787 C\n0.938265 0.363750 0.291787 C\n0.603655 0.384988 0.698312 C\n0.334394 0.493810 0.476685 C\n0.665606 0.506190 0.976685 C\n0.396345 0.615012 0.198312 C\n0.061735 0.636250 0.791787 C\n0.061735 0.863750 0.291787 C\n0.396345 0.884988 0.698312 C\n0.665606 0.993810 0.476685 C\n0.832083 0.015721 0.745750 S\n0.496645 0.079439 0.921108 S\n0.510493 0.207384 0.275242 S\n0.510493 0.292616 0.775242 S\n0.496645 0.420561 0.421108 S\n0.832083 0.484279 0.245750 S\n0.167917 0.515721 0.745750 S\n0.503355 0.579439 0.921108 S\n0.489507 0.707384 0.275242 S\n0.489507 0.792616 0.775242 S\n0.503355 0.920561 0.421108 S\n0.167917 0.984279 0.245750 S\n0.157136 0.128509 0.522738 S\n0.157136 0.371491 0.022738 S\n0.842864 0.628509 0.522738 S\n0.842864 0.871491 0.022738 S\n0.643142 0.000523 0.213159 N\n0.253392 0.068147 0.037322 N\n0.713413 0.106540 0.460097 N\n0.959673 0.148210 0.875844 N\n0.640954 0.163016 0.122447 N\n0.000010 0.220389 0.739263 N\n0.000010 0.279611 0.239263 N\n0.640954 0.336984 0.622447 N\n0.959673 0.351790 0.375844 N\n0.713413 0.393460 0.960097 N\n0.253392 0.431853 0.537322 N\n0.643142 0.499477 0.713159 N\n0.356858 0.500523 0.213159 N\n0.746608 0.568147 0.037322 N\n0.286587 0.606540 0.460097 N\n0.040327 0.648210 0.875844 N\n0.359046 0.663016 0.122447 N\n0.999990 0.720389 0.739263 N\n0.999990 0.779611 0.239263 N\n0.359046 0.836984 0.622447 N\n0.040327 0.851790 0.375844 N\n0.286587 0.893460 0.960097 N\n0.746608 0.931853 0.537322 N\n0.356858 0.999477 0.713159 N\n0.875978 0.002744 0.029552 O\n0.186297 0.159853 0.428509 O\n0.310953 0.164306 0.572553 O\n0.003510 0.198531 0.550077 O\n0.003510 0.301469 0.050077 O\n0.310953 0.335694 0.072553 O\n0.186297 0.340147 0.928509 O\n0.875978 0.497256 0.529552 O\n0.124022 0.502744 0.029552 O\n0.813703 0.659853 0.428509 O\n0.689047 0.664306 0.572553 O\n0.996490 0.698531 0.550077 O\n0.996490 0.801469 0.050077 O\n0.689047 0.835694 0.072553 O\n0.813703 0.840147 0.928509 O\n0.124022 0.997256 0.529552 O\n",
"nsites": 120,
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"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.9104475827081087,
"density_atomic": 0.0885375232744793,
"volume": 1355.3575429028258,
"volume_molar": 6.801794919573797,
"formula_full": "Zn4 H48 C12 S16 N24 O16",
"formula_reduced": "ZnH12C3S4(N3O2)2",
"formula_anonymous": "AB3C4D4E6F12",
"energy": -703.7519606999999,
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"updated_at": "2021-11-28T01:34:36.982000Z",
"spacegroup": 29
},
{
"id": "mp-1194719",
"created_at": "2022-09-04T14:41:31.147323Z",
"structure_string": "Cs2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.648375 10.588129 0.000000\n-2.648375 10.588129 0.000000\n0.000000 6.647039 12.267800\nCs Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.248781 0.309024 0.150755 Na\n0.690976 0.751219 0.349245 Na\n0.751219 0.690976 0.849245 Na\n0.309024 0.248781 0.650755 Na\n0.666734 0.642973 0.156251 Fe\n0.357027 0.333266 0.343749 Fe\n0.333266 0.357027 0.843749 Fe\n0.642973 0.666734 0.656251 Fe\n0.937371 0.062629 0.250000 Fe\n0.062629 0.937371 0.750000 Fe\n0.179821 0.136984 0.006789 P\n0.863016 0.820179 0.493211 P\n0.820179 0.863016 0.993211 P\n0.136984 0.179821 0.506789 P\n0.869743 0.890668 0.175091 P\n0.109332 0.130257 0.324909 P\n0.130257 0.109332 0.824909 P\n0.890668 0.869743 0.675091 P\n0.461914 0.538086 0.250000 Cl\n0.538086 0.461914 0.750000 Cl\n0.951701 0.964683 0.152214 O\n0.035317 0.048299 0.347786 O\n0.048299 0.035317 0.847786 O\n0.964683 0.951701 0.652214 O\n0.078265 0.138311 0.948095 O\n0.861689 0.921735 0.551905 O\n0.921735 0.861689 0.051905 O\n0.138311 0.078265 0.448095 O\n0.889063 0.424356 0.285022 O\n0.575644 0.110937 0.214978 O\n0.110937 0.575644 0.714978 O\n0.424356 0.889063 0.785022 O\n0.985979 0.252768 0.112498 O\n0.747232 0.014021 0.387502 O\n0.014021 0.747232 0.887502 O\n0.252768 0.985979 0.612498 O\n0.464150 0.848788 0.026631 O\n0.151212 0.535850 0.473369 O\n0.535850 0.151212 0.973369 O\n0.848788 0.464150 0.526631 O\n0.042412 0.624965 0.245317 O\n0.375035 0.957588 0.254683 O\n0.957588 0.375035 0.754683 O\n0.624965 0.042412 0.745317 O\n0.847269 0.688099 0.073095 O\n0.311901 0.152731 0.426905 O\n0.152731 0.311901 0.926905 O\n0.688099 0.847269 0.573095 O\n",
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"formula_full": "Cs2 Na4 Fe6 P8 Cl2 O28",
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"spacegroup": 15
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{
"id": "mp-1233305",
"created_at": "2022-09-04T14:41:47.083066Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.178562 0.063061 0.041687\n2.480115 6.821246 0.124834\n2.620865 2.180767 9.343727\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.410642 0.588902 0.338548 K\n0.589358 0.411098 0.661452 K\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.279240 0.139904 0.191334 P\n0.150320 0.300419 0.701864 P\n0.173352 0.857060 0.786999 P\n0.826648 0.142940 0.213001 P\n0.849680 0.699581 0.298136 P\n0.720760 0.860096 0.808666 P\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.042638 0.180815 0.177891 O\n0.966831 0.403975 0.624380 O\n0.304475 0.345362 0.093948 O\n0.116394 0.082542 0.802547 O\n0.293328 0.099117 0.345572 O\n0.154123 0.401954 0.812866 O\n0.347207 0.263323 0.593352 O\n0.269377 0.710170 0.913518 O\n0.403725 0.962278 0.120561 O\n0.709903 0.168252 0.359286 O\n0.290097 0.831748 0.640714 O\n0.596275 0.037722 0.879439 O\n0.730623 0.289830 0.086482 O\n0.652793 0.736677 0.406648 O\n0.845877 0.598046 0.187134 O\n0.706672 0.900883 0.654428 O\n0.883606 0.917458 0.197453 O\n0.695525 0.654638 0.906052 O\n0.033169 0.596025 0.375620 O\n0.957362 0.819185 0.822109 O\n",
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"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
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"updated_at": "2021-11-28T01:35:24.085000Z",
"spacegroup": 2
},
{
"id": "mp-695699",
"created_at": "2022-09-04T14:39:32.907737Z",
"structure_string": "Te4 As2 S8 N8 Cl6 F12\n1.0\n10.188150 0.000000 0.000000\n-0.268551 10.615532 0.000000\n-4.485913 -3.480627 9.043600\nTe As S N Cl F\n4 2 8 8 6 12\ndirect\n0.985340 0.275801 0.736596 Te\n0.426990 0.677290 0.151315 Te\n0.556568 0.310067 0.848910 Te\n0.012839 0.723590 0.256632 Te\n0.767615 0.673984 0.755528 As\n0.241163 0.291595 0.249519 As\n0.965286 0.685480 0.456671 S\n0.723654 0.221533 0.427630 S\n0.479727 0.799810 0.009564 S\n0.772458 0.129950 0.974240 S\n0.234062 0.882670 0.041761 S\n0.519698 0.195870 0.005275 S\n0.268595 0.757046 0.562899 S\n0.019464 0.333042 0.541533 S\n0.854498 0.280628 0.408089 N\n0.653397 0.111824 0.027924 N\n0.772462 0.223051 0.587951 N\n0.740844 0.229827 0.888543 N\n0.249365 0.771971 0.112065 N\n0.226042 0.762273 0.406566 N\n0.354250 0.893530 0.986593 N\n0.133349 0.718684 0.587790 N\n0.954574 0.961944 0.319392 Cl\n0.667184 0.586825 0.122841 Cl\n0.586457 0.841137 0.392457 Cl\n0.407421 0.139366 0.614737 Cl\n0.291701 0.405081 0.863021 Cl\n0.037341 0.054205 0.705835 Cl\n0.925181 0.737371 0.755482 F\n0.702171 0.569160 0.571843 F\n0.832099 0.778623 0.940008 F\n0.772626 0.534308 0.806156 F\n0.614906 0.749119 0.710081 F\n0.423703 0.284302 0.270178 F\n0.251430 0.443331 0.214255 F\n0.168451 0.198587 0.055448 F\n0.310678 0.386371 0.441285 F\n0.237680 0.137592 0.281317 F\n0.059291 0.294540 0.228403 F\n0.984840 0.523423 0.158766 F\n",
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"formula_full": "Te4 As2 S8 N8 Cl6 F12",
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"energy": -190.61574713,
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"spacegroup": 1
},
{
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{
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{
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}