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{
"id": "mp-720721",
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"structure_string": "Si4 H72 C16 N32 O16 F24\n1.0\n9.343024 0.000000 0.000000\n0.000000 9.343024 0.000000\n0.000000 0.000000 17.990728\nSi H C N O F\n4 72 16 32 16 24\ndirect\n0.678393 0.321607 0.750000 Si\n0.321607 0.678393 0.250000 Si\n0.821607 0.821607 0.500000 Si\n0.178393 0.178393 0.000000 Si\n0.664444 0.335556 0.250000 H\n0.335556 0.664444 0.750000 H\n0.835556 0.835556 0.000000 H\n0.164444 0.164444 0.500000 H\n0.917522 0.082478 0.250000 H\n0.082478 0.917522 0.750000 H\n0.582478 0.582478 0.000000 H\n0.417522 0.417522 0.500000 H\n0.845124 0.423559 0.586127 H\n0.154876 0.576442 0.086127 H\n0.923558 0.654876 0.336127 H\n0.076441 0.345124 0.836127 H\n0.576442 0.154876 0.913873 H\n0.423559 0.845124 0.413873 H\n0.654876 0.923558 0.663873 H\n0.345124 0.076441 0.163873 H\n0.922427 0.473929 0.502793 H\n0.077573 0.526071 0.002793 H\n0.973929 0.577573 0.252793 H\n0.026071 0.422427 0.752793 H\n0.526071 0.077573 0.997207 H\n0.473929 0.922427 0.497207 H\n0.577573 0.973929 0.747207 H\n0.422427 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0.560745 H\n0.338708 0.845993 0.060745 H\n0.654007 0.838708 0.310745 H\n0.345993 0.161292 0.810745 H\n0.845993 0.338708 0.939255 H\n0.154007 0.661292 0.439255 H\n0.838708 0.654007 0.689255 H\n0.161292 0.345993 0.189255 H\n0.548597 0.294634 0.585271 H\n0.451403 0.705366 0.085271 H\n0.794634 0.951403 0.335271 H\n0.205366 0.048597 0.835271 H\n0.705366 0.451403 0.914729 H\n0.294634 0.548597 0.414729 H\n0.951403 0.794634 0.664729 H\n0.048597 0.205366 0.164729 H\n0.985570 0.277390 0.541910 C\n0.014430 0.722610 0.041910 C\n0.777390 0.514430 0.291910 C\n0.222610 0.485570 0.791910 C\n0.722610 0.014430 0.958090 C\n0.277390 0.985570 0.458090 C\n0.514430 0.777390 0.708090 C\n0.485570 0.222610 0.208090 C\n0.567834 0.256933 0.472734 C\n0.432166 0.743067 0.972734 C\n0.756933 0.932166 0.222734 C\n0.243067 0.067834 0.722734 C\n0.743067 0.432166 0.027266 C\n0.256933 0.567834 0.527266 C\n0.932166 0.756933 0.777266 C\n0.067834 0.243067 0.277266 C\n0.907170 0.397596 0.541904 N\n0.092830 0.602404 0.041904 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F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
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"elements": [
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"N",
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"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
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"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
},
{
"id": "mp-600189",
"created_at": "2022-09-04T14:45:53.026320Z",
"structure_string": "Mn4 H56 C12 N4 Cl12 O8\n1.0\n7.505294 0.000000 0.000000\n0.000000 8.392361 0.000000\n0.000000 0.000000 17.087885\nMn H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.530860 0.212353 0.692035 H\n0.250000 0.252375 0.129761 H\n0.902278 0.680983 0.017943 H\n0.597722 0.680983 0.017943 H\n0.097032 0.370559 0.735680 H\n0.750000 0.451851 0.776009 H\n0.902968 0.870559 0.764320 H\n0.750000 0.752375 0.370239 H\n0.369917 0.515489 0.134409 H\n0.937808 0.179349 0.542305 H\n0.584685 0.680179 0.716542 H\n0.915315 0.819821 0.216542 H\n0.630083 0.484511 0.865591 H\n0.915315 0.680179 0.716542 H\n0.750000 0.048149 0.276009 H\n0.530860 0.287647 0.192035 H\n0.750000 0.747625 0.870239 H\n0.630083 0.015489 0.365591 H\n0.415315 0.319821 0.283458 H\n0.597032 0.870559 0.764320 H\n0.030860 0.712353 0.807965 H\n0.437808 0.679349 0.957695 H\n0.250000 0.548149 0.223991 H\n0.030860 0.787647 0.307965 H\n0.130083 0.984511 0.634409 H\n0.869917 0.015489 0.365591 H\n0.562192 0.320651 0.042305 H\n0.369917 0.984511 0.634409 H\n0.250000 0.247625 0.629761 H\n0.469140 0.787647 0.307965 H\n0.250000 0.951851 0.723991 H\n0.937808 0.320651 0.042305 H\n0.437808 0.820651 0.457695 H\n0.584685 0.819821 0.216542 H\n0.969140 0.287647 0.192035 H\n0.097722 0.180983 0.482057 H\n0.969140 0.212353 0.692035 H\n0.084685 0.180179 0.783458 H\n0.597722 0.819017 0.517943 H\n0.084685 0.319821 0.283458 H\n0.402968 0.370559 0.735680 H\n0.097032 0.129441 0.235680 H\n0.562192 0.179349 0.542305 H\n0.062192 0.820651 0.457695 H\n0.062192 0.679349 0.957695 H\n0.902278 0.819017 0.517943 H\n0.402278 0.180983 0.482057 H\n0.415315 0.180179 0.783458 H\n0.402968 0.129441 0.235680 H\n0.902968 0.629441 0.264320 H\n0.469140 0.712353 0.807965 H\n0.869917 0.484511 0.865591 H\n0.402278 0.319017 0.982057 H\n0.130083 0.515489 0.134409 H\n0.097722 0.319017 0.982057 H\n0.597032 0.629441 0.264320 H\n0.250000 0.014658 0.667848 C\n0.250000 0.485342 0.167848 C\n0.750000 0.985342 0.332152 C\n0.587117 0.758241 0.272995 C\n0.412883 0.258241 0.227005 C\n0.750000 0.514658 0.832152 C\n0.412883 0.241759 0.727005 C\n0.587117 0.741759 0.772995 C\n0.912883 0.741759 0.772995 C\n0.912883 0.758241 0.272995 C\n0.087117 0.258241 0.227005 C\n0.087117 0.241759 0.727005 C\n0.250000 0.190081 0.683421 N\n0.750000 0.809919 0.316579 N\n0.750000 0.690081 0.816579 N\n0.250000 0.309919 0.183421 N\n0.250000 0.936668 0.100327 Cl\n0.750000 0.501098 0.087109 Cl\n0.750000 0.500487 0.600429 Cl\n0.250000 0.001098 0.412891 Cl\n0.750000 0.063332 0.899673 Cl\n0.250000 0.563332 0.600327 Cl\n0.250000 0.498902 0.912891 Cl\n0.250000 0.499513 0.399571 Cl\n0.750000 0.436668 0.399673 Cl\n0.750000 0.999513 0.100429 Cl\n0.250000 0.000487 0.899571 Cl\n0.750000 0.998902 0.587109 Cl\n0.540921 0.743941 0.975809 O\n0.959079 0.743941 0.975809 O\n0.959079 0.756059 0.475809 O\n0.540921 0.756059 0.475809 O\n0.459079 0.256059 0.024191 O\n0.459079 0.243941 0.524191 O\n0.040921 0.256059 0.024191 O\n0.040921 0.243941 0.524191 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.5887469490994022,
"density_atomic": 0.08919305805246458,
"volume": 1076.316947710566,
"volume_molar": 6.751804334881862,
"formula_full": "Mn4 H56 C12 N4 Cl12 O8",
"formula_reduced": "MnH14C3NCl3O2",
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"energy": -504.60967971,
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"updated_at": "2021-11-28T01:37:11.916000Z",
"spacegroup": 62
},
{
"id": "mp-1173842",
"created_at": "2022-09-04T14:45:53.778363Z",
"structure_string": "Na2 Ca2 Mg6 Fe12 P18 O72\n1.0\n6.275845 5.952528 0.000000\n-6.275845 5.952528 0.000000\n0.000000 4.256726 17.696197\nNa Ca Mg Fe P O\n2 2 6 12 18 72\ndirect\n0.256870 0.743130 0.250000 Na\n0.743130 0.256870 0.750000 Na\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.653157 0.678271 0.585646 Mg\n0.346843 0.321729 0.414354 Mg\n0.968330 0.031670 0.250000 Mg\n0.678271 0.653157 0.085646 Mg\n0.321729 0.346843 0.914354 Mg\n0.031670 0.968330 0.750000 Mg\n0.019728 0.824845 0.543645 Fe\n0.501940 0.317111 0.623602 Fe\n0.498060 0.682889 0.376398 Fe\n0.980272 0.175155 0.456355 Fe\n0.358492 0.161027 0.208761 Fe\n0.838973 0.641508 0.291239 Fe\n0.824845 0.019728 0.043645 Fe\n0.317111 0.501940 0.123602 Fe\n0.682889 0.498060 0.876398 Fe\n0.175155 0.980272 0.956355 Fe\n0.161027 0.358492 0.708761 Fe\n0.641508 0.838973 0.791239 Fe\n0.310135 0.592024 0.540642 P\n0.202505 0.127668 0.583223 P\n0.748478 0.027708 0.624513 P\n0.251522 0.972292 0.375487 P\n0.797495 0.872332 0.416777 P\n0.689865 0.407976 0.459358 P\n0.640454 0.919997 0.208899 P\n0.544396 0.455604 0.250000 P\n0.080003 0.359546 0.291101 P\n0.592024 0.310135 0.040642 P\n0.127668 0.202505 0.083223 P\n0.027708 0.748478 0.124513 P\n0.972292 0.251522 0.875487 P\n0.872332 0.797495 0.916777 P\n0.407976 0.689865 0.959358 P\n0.919997 0.640454 0.708899 P\n0.455604 0.544396 0.750000 P\n0.359546 0.080003 0.791101 P\n0.863223 0.696645 0.631422 O\n0.299258 0.444489 0.605394 O\n0.105183 0.164527 0.657087 O\n0.184414 0.951266 0.578439 O\n0.145319 0.649046 0.540195 O\n0.627472 0.913607 0.604103 O\n0.431821 0.717008 0.551908 O\n0.686208 0.191787 0.628589 O\n0.381868 0.159152 0.582883 O\n0.364986 0.534056 0.463644 O\n0.165911 0.229812 0.509927 O\n0.899556 0.041214 0.562482 O\n0.100444 0.958786 0.437518 O\n0.834089 0.770188 0.490073 O\n0.635014 0.465944 0.536356 O\n0.618132 0.840848 0.417117 O\n0.313792 0.808213 0.371411 O\n0.568179 0.282992 0.448092 O\n0.372528 0.086393 0.395897 O\n0.854681 0.350954 0.459805 O\n0.815586 0.048734 0.421561 O\n0.202607 0.030092 0.297000 O\n0.894817 0.835473 0.342913 O\n0.700742 0.555511 0.394606 O\n0.627942 0.770747 0.273238 O\n0.440278 0.500564 0.322022 O\n0.136777 0.303355 0.368578 O\n0.508652 0.279600 0.251289 O\n0.470502 0.970406 0.207916 O\n0.955938 0.243752 0.278631 O\n0.756248 0.044062 0.221369 O\n0.029594 0.529498 0.292084 O\n0.720400 0.491348 0.248711 O\n0.696645 0.863223 0.131422 O\n0.499436 0.559722 0.177978 O\n0.229253 0.372058 0.226762 O\n0.444489 0.299258 0.105394 O\n0.164527 0.105183 0.157087 O\n0.969908 0.797393 0.203000 O\n0.951266 0.184414 0.078439 O\n0.649046 0.145319 0.040195 O\n0.913607 0.627472 0.104103 O\n0.717008 0.431821 0.051908 O\n0.191787 0.686208 0.128589 O\n0.159152 0.381868 0.082883 O\n0.534056 0.364986 0.963644 O\n0.229812 0.165911 0.009927 O\n0.041214 0.899556 0.062482 O\n0.958786 0.100444 0.937518 O\n0.770188 0.834089 0.990073 O\n0.465944 0.635014 0.036356 O\n0.840848 0.618132 0.917117 O\n0.808213 0.313792 0.871411 O\n0.282992 0.568179 0.948092 O\n0.086393 0.372528 0.895897 O\n0.350954 0.854681 0.959805 O\n0.048734 0.815586 0.921561 O\n0.030092 0.202607 0.797000 O\n0.835473 0.894817 0.842913 O\n0.555511 0.700742 0.894606 O\n0.770747 0.627942 0.773238 O\n0.500564 0.440278 0.822022 O\n0.303355 0.136777 0.868578 O\n0.279600 0.508652 0.751289 O\n0.970406 0.470502 0.707916 O\n0.243752 0.955938 0.778631 O\n0.044062 0.756248 0.721369 O\n0.529498 0.029594 0.792084 O\n0.491348 0.720400 0.748711 O\n0.559722 0.499436 0.677978 O\n0.372058 0.229253 0.726762 O\n0.797393 0.969908 0.703000 O\n",
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"density": 3.3302120122867613,
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"volume_molar": 7.109130321402613,
"formula_full": "Na2 Ca2 Mg6 Fe12 P18 O72",
"formula_reduced": "NaCaMg3Fe6(PO4)9",
"formula_anonymous": "ABC3D6E9F36",
"energy": -861.09948792,
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{
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