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{
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{
"id": "mp-24682",
"created_at": "2022-09-04T14:41:51.674933Z",
"structure_string": "Cs1 Cr1 H18 Br2 N6 Cl2 O8\n1.0\n9.647034 -3.777399 0.000000\n9.647034 3.777399 0.000000\n8.167953 0.000000 6.373268\nCs Cr H Br N Cl O\n1 1 18 2 6 2 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.738639 0.063374 0.343660 H\n0.936626 0.656340 0.261361 H\n0.656340 0.261361 0.936626 H\n0.261361 0.936626 0.656340 H\n0.063374 0.343660 0.738639 H\n0.343660 0.738639 0.063374 H\n0.070016 0.675805 0.023146 H\n0.857129 0.809801 0.418375 H\n0.418375 0.857129 0.809801 H\n0.809801 0.418375 0.857129 H\n0.142871 0.190199 0.581625 H\n0.675805 0.023146 0.070016 H\n0.190199 0.581625 0.142871 H\n0.976854 0.929984 0.324195 H\n0.324195 0.976854 0.929984 H\n0.929984 0.324195 0.976854 H\n0.023146 0.070016 0.675805 H\n0.581625 0.142871 0.190199 H\n0.369348 0.369348 0.369348 Br\n0.630652 0.630652 0.630652 Br\n0.056657 0.695357 0.116917 N\n0.883083 0.943343 0.304643 N\n0.695357 0.116917 0.056657 N\n0.116917 0.056657 0.695357 N\n0.943343 0.304643 0.883083 N\n0.304643 0.883083 0.943343 N\n0.811606 0.811606 0.811606 Cl\n0.188394 0.188394 0.188394 Cl\n0.337646 0.997471 0.282083 O\n0.282083 0.337646 0.997471 O\n0.662354 0.002529 0.717917 O\n0.863722 0.863722 0.863722 O\n0.136278 0.136278 0.136278 O\n0.717917 0.662354 0.002529 O\n0.002529 0.717917 0.662354 O\n0.997471 0.282083 0.337646 O\n",
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"formula_full": "Cs1 Cr1 H18 Br2 N6 Cl2 O8",
"formula_reduced": "CsCrH18Br2N6(ClO4)2",
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"updated_at": "2021-11-28T01:35:28.872000Z",
"spacegroup": 148
},
{
"id": "mp-1199489",
"created_at": "2022-09-04T14:40:10.507840Z",
"structure_string": "Cs2 Ag2 H24 C8 S8 N4 O16\n1.0\n2.851806 10.192353 0.000000\n-2.851806 10.192353 0.000000\n0.000000 7.898483 15.030208\nCs Ag H C S N O\n2 2 24 8 8 4 16\ndirect\n0.835413 0.164587 0.750000 Cs\n0.164587 0.835413 0.250000 Cs\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.638191 0.752846 0.525962 H\n0.247153 0.361809 0.974038 H\n0.361809 0.247153 0.474038 H\n0.752847 0.638191 0.025962 H\n0.477814 0.724184 0.549784 H\n0.275816 0.522186 0.950216 H\n0.522186 0.275816 0.450216 H\n0.724184 0.477814 0.049784 H\n0.500795 0.851872 0.440132 H\n0.148128 0.499205 0.059868 H\n0.499205 0.148128 0.559868 H\n0.851872 0.500795 0.940132 H\n0.869683 0.494507 0.190062 H\n0.505493 0.130317 0.309938 H\n0.130317 0.505493 0.809938 H\n0.494507 0.869683 0.690062 H\n0.124705 0.207307 0.252594 H\n0.792693 0.875295 0.247406 H\n0.875295 0.792693 0.747406 H\n0.207307 0.124705 0.752594 H\n0.969457 0.487139 0.256259 H\n0.512861 0.030543 0.243741 H\n0.030543 0.512861 0.743741 H\n0.487139 0.969457 0.756259 H\n0.591411 0.720031 0.499346 C\n0.279969 0.408589 0.000654 C\n0.408589 0.279969 0.500654 C\n0.720031 0.591411 0.999346 C\n0.948224 0.407084 0.250633 C\n0.592916 0.051776 0.249367 C\n0.051776 0.592916 0.749367 C\n0.407084 0.948224 0.750633 C\n0.881827 0.419236 0.469785 S\n0.580764 0.118173 0.030215 S\n0.118173 0.580764 0.530215 S\n0.419236 0.881827 0.969785 S\n0.730141 0.473240 0.340373 S\n0.526760 0.269859 0.159627 S\n0.269859 0.526760 0.659627 S\n0.473240 0.730141 0.840373 S\n0.837499 0.338799 0.433904 N\n0.661201 0.162501 0.066096 N\n0.162501 0.661201 0.566096 N\n0.338799 0.837499 0.933904 N\n0.987211 0.251722 0.551614 O\n0.748278 0.012789 0.948386 O\n0.012789 0.748278 0.448386 O\n0.251722 0.987211 0.051614 O\n0.021208 0.426451 0.400552 O\n0.573549 0.978792 0.099448 O\n0.978792 0.573549 0.599448 O\n0.426451 0.021208 0.900552 O\n0.718457 0.352697 0.331052 O\n0.647303 0.281543 0.168948 O\n0.281543 0.647303 0.668948 O\n0.352697 0.718457 0.831052 O\n0.501090 0.739774 0.337488 O\n0.260226 0.498910 0.162512 O\n0.498910 0.260226 0.662512 O\n0.739774 0.501090 0.837488 O\n",
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"elements": [
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],
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"density": 2.224228456283779,
"density_atomic": 0.07324711988061164,
"volume": 873.754491703102,
"volume_molar": 8.221675841747393,
"formula_full": "Cs2 Ag2 H24 C8 S8 N4 O16",
"formula_reduced": "CsAgH12C4S4(NO4)2",
"formula_anonymous": "ABC2D4E4F8G12",
"energy": -356.22475595,
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"updated_at": "2021-11-28T01:34:47.291000Z",
"spacegroup": 15
},
{
"id": "mp-1199420",
"created_at": "2022-09-04T14:46:39.033313Z",
"structure_string": "Co2 P4 H72 C24 Br4 N12 O4\n1.0\n0.000000 -8.651164 0.000000\n-12.478118 -4.325582 0.000000\n-2.180950 -4.325582 -13.108680\nCo P H C Br N O\n2 4 72 24 4 12 4\ndirect\n0.324591 0.750000 0.250000 Co\n0.675409 0.250000 0.750000 Co\n0.459048 0.746214 0.453864 P\n0.659126 0.753786 0.046136 P\n0.540952 0.253786 0.546136 P\n0.340874 0.246214 0.953864 P\n0.617298 0.975017 0.326306 H\n0.918620 0.524983 0.173694 H\n0.382702 0.024983 0.673694 H\n0.081380 0.475017 0.826306 H\n0.677833 0.841224 0.299209 H\n0.818266 0.658776 0.200791 H\n0.322167 0.158776 0.700791 H\n0.181734 0.341224 0.799209 H\n0.492409 0.936602 0.267443 H\n0.696454 0.563398 0.232557 H\n0.507591 0.063398 0.732557 H\n0.303546 0.436602 0.767443 H\n0.225177 0.982395 0.417088 H\n0.624659 0.517605 0.082912 H\n0.774823 0.017605 0.582912 H\n0.375341 0.482395 0.917088 H\n0.260604 0.940721 0.542286 H\n0.743611 0.559279 0.957714 H\n0.739396 0.059279 0.457714 H\n0.256389 0.440721 0.042286 H\n0.362492 0.034378 0.452622 H\n0.849492 0.465622 0.047378 H\n0.637508 0.965622 0.547378 H\n0.150508 0.534378 0.952622 H\n0.708876 0.510795 0.538466 H\n0.758137 0.989205 0.961534 H\n0.291124 0.489205 0.461534 H\n0.241863 0.010795 0.038466 H\n0.617394 0.534057 0.433598 H\n0.585048 0.965943 0.066402 H\n0.382606 0.465943 0.566402 H\n0.414952 0.034057 0.933598 H\n0.831564 0.535245 0.410535 H\n0.777344 0.964755 0.089465 H\n0.168436 0.464755 0.589465 H\n0.222656 0.035245 0.910535 H\n0.897813 0.683469 0.441291 H\n0.022572 0.816531 0.058709 H\n0.102187 0.316531 0.558709 H\n0.977428 0.183469 0.941291 H\n0.735615 0.798118 0.484595 H\n0.018329 0.701882 0.015405 H\n0.264385 0.201882 0.515405 H\n0.981671 0.298118 0.984595 H\n0.778133 0.672605 0.571006 H\n0.021744 0.827395 0.928994 H\n0.221867 0.327395 0.428994 H\n0.978256 0.172605 0.071006 H\n0.314583 0.665723 0.720326 H\n0.700632 0.834277 0.779674 H\n0.685417 0.334277 0.279674 H\n0.299368 0.165723 0.220326 H\n0.499864 0.706409 0.651152 H\n0.857425 0.793591 0.848848 H\n0.500136 0.293591 0.348848 H\n0.142575 0.206409 0.151152 H\n0.305308 0.806861 0.688496 H\n0.800664 0.693139 0.811504 H\n0.694692 0.193139 0.311504 H\n0.199336 0.306861 0.188496 H\n0.067767 0.827975 0.599748 H\n0.495489 0.672025 0.900252 H\n0.932233 0.172025 0.400252 H\n0.504511 0.327975 0.099748 H\n0.121512 0.744746 0.504782 H\n0.371040 0.755254 0.995218 H\n0.878488 0.255254 0.495218 H\n0.628960 0.244746 0.004782 H\n0.098438 0.684691 0.636161 H\n0.419290 0.815309 0.863839 H\n0.901562 0.315309 0.363839 H\n0.580710 0.184691 0.136161 H\n0.568983 0.908548 0.323916 C\n0.801447 0.591452 0.176084 C\n0.431017 0.091452 0.676084 C\n0.198553 0.408548 0.823916 C\n0.320293 0.961832 0.461364 C\n0.743489 0.538168 0.038636 C\n0.679707 0.038168 0.538636 C\n0.256511 0.461832 0.961364 C\n0.704156 0.557092 0.461510 C\n0.722758 0.942908 0.038490 C\n0.295844 0.442908 0.538490 C\n0.277242 0.057092 0.961510 C\n0.771179 0.709666 0.491780 C\n0.972625 0.790334 0.008220 C\n0.228821 0.290334 0.508220 C\n0.027375 0.209666 0.991780 C\n0.363102 0.727996 0.660915 C\n0.752013 0.772004 0.839085 C\n0.636898 0.272004 0.339085 C\n0.247987 0.227996 0.160915 C\n0.143123 0.748477 0.576812 C\n0.468412 0.751523 0.923188 C\n0.856877 0.251523 0.423188 C\n0.531588 0.248477 0.076812 C\n0.261726 0.591427 0.231101 Br\n0.084254 0.908573 0.268899 Br\n0.738274 0.408573 0.768899 Br\n0.915746 0.091427 0.731101 Br\n0.468741 0.874531 0.425667 N\n0.768939 0.625469 0.074333 N\n0.531259 0.125469 0.574333 N\n0.231061 0.374531 0.925667 N\n0.652123 0.674451 0.461757 N\n0.788331 0.825549 0.038243 N\n0.347877 0.325549 0.538243 N\n0.211669 0.174451 0.961757 N\n0.322835 0.730456 0.566423 N\n0.619714 0.769544 0.933577 N\n0.677165 0.269544 0.433577 N\n0.380286 0.230456 0.066423 N\n0.406564 0.708763 0.377734 O\n0.493061 0.791237 0.122266 O\n0.593436 0.291237 0.622266 O\n0.506939 0.208763 0.877734 O\n",
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"elements": [
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],
"chemical_system": "Br-C-Co-H-N-O-P",
"density": 1.3545004299667363,
"density_atomic": 0.08621388890304275,
"volume": 1415.085220633102,
"volume_molar": 6.985116709875571,
"formula_full": "Co2 P4 H72 C24 Br4 N12 O4",
"formula_reduced": "CoP2H36C12Br2(N3O)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -670.17860451,
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"updated_at": "2021-11-28T01:37:42.234000Z",
"spacegroup": 15
},
{
"id": "mp-1199171",
"created_at": "2022-09-04T14:40:14.398677Z",
"structure_string": "Co1 H24 C4 S4 N8 Cl2 O8\n1.0\n8.595304 0.000000 0.000000\n3.811151 8.139161 0.000000\n2.103844 1.740007 8.729102\nCo H C S N Cl O\n1 24 4 4 8 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.601060 0.606802 0.385459 H\n0.398940 0.393198 0.614541 H\n0.733472 0.386279 0.407062 H\n0.266528 0.613721 0.592938 H\n0.823594 0.539908 0.297945 H\n0.176406 0.460092 0.702055 H\n0.825410 0.376230 0.977884 H\n0.174590 0.623770 0.022116 H\n0.668417 0.198744 0.133283 H\n0.331583 0.801256 0.866717 H\n0.813859 0.136733 0.250384 H\n0.186141 0.863267 0.749616 H\n0.647553 0.767529 0.588155 H\n0.352447 0.232471 0.411845 H\n0.768711 0.689164 0.746985 H\n0.231289 0.310836 0.253015 H\n0.867774 0.755116 0.555760 H\n0.132226 0.244884 0.444240 H\n0.849759 0.085717 0.710723 H\n0.150241 0.914283 0.289277 H\n0.676186 0.020316 0.958580 H\n0.323814 0.979684 0.041420 H\n0.821923 0.828143 0.961331 H\n0.178077 0.171857 0.038669 H\n0.708124 0.509266 0.331124 C\n0.291876 0.490734 0.668876 C\n0.748147 0.776199 0.636572 C\n0.251853 0.223801 0.363428 C\n0.638551 0.508230 0.163246 S\n0.361449 0.491770 0.836754 S\n0.667503 0.982783 0.669668 S\n0.332497 0.017217 0.330332 S\n0.804451 0.345854 0.095893 N\n0.195549 0.654146 0.904107 N\n0.791875 0.186104 0.138658 N\n0.208125 0.813896 0.861342 N\n0.824185 0.978626 0.754837 N\n0.175815 0.021374 0.245163 N\n0.801804 0.951515 0.917854 N\n0.198196 0.048485 0.082146 N\n0.010453 0.778161 0.217984 Cl\n0.989547 0.221839 0.782016 Cl\n0.482748 0.472546 0.208220 O\n0.517252 0.527454 0.791780 O\n0.639131 0.655490 0.048996 O\n0.360869 0.344510 0.951004 O\n0.508163 0.011256 0.775510 O\n0.491837 0.988744 0.224490 O\n0.669246 0.098958 0.524386 O\n0.330754 0.901042 0.475614 O\n",
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],
"chemical_system": "C-Cl-Co-H-N-O-S",
"density": 1.550972041026512,
"density_atomic": 0.08351408495896742,
"volume": 610.6754330728473,
"volume_molar": 7.210928267918915,
"formula_full": "Co1 H24 C4 S4 N8 Cl2 O8",
"formula_reduced": "CoH24C4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8G24",
"energy": -280.54310391,
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"updated_at": "2021-11-28T01:34:55.607000Z",
"spacegroup": 2
},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
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0.072943 0.560656 P\n0.572949 0.360789 0.060656 P\n0.360791 0.005611 0.060658 P\n0.005623 0.572953 0.060659 P\n0.167648 0.576266 0.323941 P\n0.576265 0.932150 0.323939 P\n0.932169 0.167643 0.323940 P\n0.667644 0.432148 0.823942 P\n0.432165 0.076256 0.823940 P\n0.076258 0.667652 0.823938 P\n0.832344 0.423750 0.676060 P\n0.423738 0.067846 0.676059 P\n0.067823 0.832361 0.676059 P\n0.332349 0.567843 0.176058 P\n0.567828 0.923749 0.176059 P\n0.923744 0.332352 0.176061 P\n0.795048 0.534383 0.259948 H\n0.534385 0.410650 0.259948 H\n0.410710 0.794943 0.259949 H\n0.295047 0.910620 0.759948 H\n0.910712 0.034396 0.759949 H\n0.034385 0.295016 0.759948 H\n0.205013 0.465600 0.740054 H\n0.465604 0.589337 0.740054 H\n0.589311 0.205030 0.740056 H\n0.705013 0.089334 0.240054 H\n0.089309 0.965606 0.240056 H\n0.965603 0.705005 0.240054 H\n0.738802 0.470671 0.562954 Pb\n0.470750 0.227555 0.562917 Pb\n0.227638 0.738698 0.562964 Pb\n0.238773 0.727604 0.062961 Pb\n0.727627 0.970717 0.062957 Pb\n0.970743 0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 0.594694 O\n0.716270 0.155341 0.594691 O\n0.655363 0.216262 0.094691 O\n0.216268 0.033700 0.094691 O\n0.033698 0.655361 0.094694 O\n0.818897 0.328498 0.642505 O\n0.328498 0.210100 0.642504 O\n0.210088 0.818898 0.642504 O\n0.318898 0.710099 0.142504 O\n0.710089 0.828512 0.142503 O\n0.828497 0.318896 0.142505 O\n0.181094 0.671504 0.357498 O\n0.671473 0.789908 0.357499 O\n0.789918 0.181117 0.357497 O\n0.681091 0.289904 0.857499 O\n0.289916 0.171467 0.857498 O\n0.171472 0.681123 0.857498 O\n0.889873 0.594073 0.572099 O\n0.594081 0.943949 0.572097 O\n0.943979 0.889857 0.572096 O\n0.389873 0.443952 0.072099 O\n0.443979 0.094067 0.072096 O\n0.094080 0.389871 0.072097 O\n0.110132 0.405930 0.427903 O\n0.405931 0.056033 0.427904 O\n0.056017 0.110138 0.427906 O\n0.610134 0.556037 0.927903 O\n0.556015 0.905939 0.927905 O\n0.905932 0.610133 0.927904 O\n0.977490 0.135631 0.560998 O\n0.135623 0.325898 0.560997 O\n0.325902 0.977478 0.560999 O\n0.477488 0.825884 0.060999 O\n0.825902 0.635621 0.060998 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{
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"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
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},
{
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{
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{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
"nsites": 70,
"nelements": 7,
"elements": [
"Ca",
"Mn",
"Al",
"Si",
"P",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 2.4729287920563325,
"density_atomic": 0.08031588754094657,
"volume": 871.5585688362427,
"volume_molar": 7.4980691173085745,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -466.44421346,
"energy_per_atom": -6.663488763714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.62821346,
"band_gap": 0.7267000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0050578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.947000Z",
"spacegroup": 12
}
]
}