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{
"id": "mp-1210975",
"created_at": "2022-09-04T14:43:05.350846Z",
"structure_string": "Na8 Be8 H8 C8 O40\n1.0\n0.000000 0.000000 5.451772\n13.181054 0.000000 0.000000\n0.000000 13.181054 0.000000\nNa Be H C O\n8 8 8 8 40\ndirect\n0.000000 0.412502 0.100901 Na\n0.000000 0.587498 0.899099 Na\n0.000000 0.899099 0.412502 Na\n0.500000 0.587498 0.100901 Na\n0.000000 0.100901 0.587498 Na\n0.500000 0.412502 0.899099 Na\n0.500000 0.100901 0.412502 Na\n0.500000 0.899099 0.587498 Na\n0.250000 0.157174 0.157174 Be\n0.750000 0.842826 0.842826 Be\n0.250000 0.842826 0.842826 Be\n0.250000 0.842826 0.157174 Be\n0.750000 0.157174 0.157174 Be\n0.750000 0.157174 0.842826 Be\n0.250000 0.157174 0.842826 Be\n0.750000 0.842826 0.157174 Be\n0.000000 0.118520 0.026778 H\n0.000000 0.881480 0.973222 H\n0.000000 0.973222 0.118520 H\n0.500000 0.881480 0.026778 H\n0.000000 0.026778 0.881480 H\n0.500000 0.118520 0.973222 H\n0.500000 0.026778 0.118520 H\n0.500000 0.973222 0.881480 H\n0.000000 0.119018 0.324393 C\n0.000000 0.880982 0.675607 C\n0.000000 0.675607 0.119018 C\n0.500000 0.880982 0.324393 C\n0.000000 0.324393 0.880982 C\n0.500000 0.119018 0.675607 C\n0.500000 0.324393 0.119018 C\n0.500000 0.675607 0.880982 C\n0.000000 0.083702 0.414562 O\n0.000000 0.916298 0.585438 O\n0.000000 0.585438 0.083702 O\n0.500000 0.916298 0.414562 O\n0.000000 0.414562 0.916298 O\n0.500000 0.083702 0.585438 O\n0.500000 0.414562 0.083702 O\n0.500000 0.585438 0.916298 O\n0.208234 0.136215 0.278757 O\n0.791766 0.863785 0.721243 O\n0.208234 0.863785 0.721243 O\n0.208234 0.721243 0.136215 O\n0.291766 0.863785 0.278757 O\n0.791766 0.136215 0.278757 O\n0.791766 0.278757 0.863785 O\n0.708234 0.136215 0.721243 O\n0.208234 0.278757 0.863785 O\n0.291766 0.136215 0.721243 O\n0.791766 0.721243 0.136215 O\n0.708234 0.863785 0.278757 O\n0.291766 0.278757 0.136215 O\n0.708234 0.721243 0.863785 O\n0.291766 0.721243 0.863785 O\n0.708234 0.278757 0.136215 O\n0.000000 0.422314 0.291343 O\n0.000000 0.577686 0.708657 O\n0.000000 0.708657 0.422314 O\n0.500000 0.577686 0.291343 O\n0.000000 0.291343 0.577686 O\n0.500000 0.422314 0.708657 O\n0.500000 0.291343 0.422314 O\n0.500000 0.708657 0.577686 O\n0.000000 0.116227 0.101784 O\n0.000000 0.883773 0.898216 O\n0.000000 0.898216 0.116227 O\n0.500000 0.883773 0.101784 O\n0.000000 0.101784 0.883773 O\n0.500000 0.116227 0.898216 O\n0.500000 0.101784 0.116227 O\n0.500000 0.898216 0.883773 O\n",
"nsites": 72,
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"elements": [
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"Be",
"H",
"C",
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],
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"density": 1.7533646574513426,
"density_atomic": 0.07601416568411684,
"volume": 947.1918734095163,
"volume_molar": 7.922392761666957,
"formula_full": "Na8 Be8 H8 C8 O40",
"formula_reduced": "NaBeHCO5",
"formula_anonymous": "ABCDE5",
"energy": -461.72779735,
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"updated_at": "2021-11-28T01:35:56.390000Z",
"spacegroup": 124
},
{
"id": "mp-40201",
"created_at": "2022-09-04T14:41:59.963966Z",
"structure_string": "Na8 Be3 Si9 Cl2 O24\n1.0\n7.614898 0.000000 0.000000\n-2.550428 7.175659 0.000000\n-0.028274 -0.028290 12.420093\nNa Be Si Cl O\n8 3 9 2 24\ndirect\n0.171796 0.195786 0.185621 Na\n0.673218 0.698429 0.314904 Na\n0.692178 0.662627 0.679694 Na\n0.531367 0.156625 0.479396 Na\n0.152828 0.195387 0.819648 Na\n0.123192 0.480891 0.503056 Na\n0.020577 0.633420 0.002258 Na\n0.634800 0.968898 0.010403 Na\n0.370799 0.626200 0.125623 Be\n0.872619 0.125731 0.373710 Be\n0.003638 0.499299 0.749117 Be\n0.619906 0.384007 0.129376 Si\n0.002557 0.494952 0.254804 Si\n0.122567 0.884512 0.372045 Si\n0.503798 0.998662 0.751243 Si\n0.122166 0.871187 0.626844 Si\n0.638876 0.378318 0.878062 Si\n0.873653 0.129114 0.619609 Si\n0.501599 0.996040 0.245470 Si\n0.368052 0.614574 0.875458 Si\n0.498157 0.500522 0.501108 Cl\n0.000498 0.996954 0.997591 Cl\n0.940031 0.350375 0.352856 O\n0.844668 0.445187 0.154751 O\n0.001006 0.701778 0.300769 O\n0.548968 0.555224 0.149332 O\n0.453756 0.844525 0.847230 O\n0.196314 0.507100 0.200000 O\n0.108003 0.810719 0.499028 O\n0.349969 0.954062 0.653671 O\n0.347258 0.947034 0.346401 O\n0.436476 0.850153 0.148453 O\n0.049180 0.053592 0.350966 O\n0.509118 0.197800 0.804043 O\n0.049157 0.049237 0.647335 O\n0.702509 0.999954 0.701846 O\n0.597622 0.303524 0.003099 O\n0.698563 0.010147 0.297050 O\n0.799684 0.085422 0.499049 O\n0.855308 0.447110 0.851251 O\n0.498456 0.203454 0.202070 O\n0.940715 0.343853 0.653667 O\n0.552171 0.545480 0.852370 O\n0.207957 0.506707 0.792066 O\n0.308150 0.595634 0.998669 O\n0.006129 0.699803 0.698997 O\n",
"nsites": 46,
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"elements": [
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"Be",
"Si",
"Cl",
"O"
],
"chemical_system": "Be-Cl-Na-O-Si",
"density": 2.2476685983485822,
"density_atomic": 0.0677808641417341,
"volume": 678.6576208856096,
"volume_molar": 8.88472113221708,
"formula_full": "Na8 Be3 Si9 Cl2 O24",
"formula_reduced": "Na8Be3Si9(ClO12)2",
"formula_anonymous": "A2B3C8D9E24",
"energy": -327.07940618000003,
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"updated_at": "2021-11-28T01:35:31.980000Z",
"spacegroup": 1
},
{
"id": "mp-556001",
"created_at": "2022-09-04T14:48:07.920251Z",
"structure_string": "Na8 Be8 Si24 H8 O64\n1.0\n7.441328 0.000000 0.000000\n0.000000 12.845619 0.000000\n0.000000 0.000000 13.781323\nNa Be Si H O\n8 8 24 8 64\ndirect\n0.501351 0.101745 0.070821 Na\n0.501351 0.101745 0.429179 Na\n0.001351 0.398255 0.570821 Na\n0.998649 0.601745 0.429179 Na\n0.498649 0.898255 0.929179 Na\n0.998649 0.601745 0.070821 Na\n0.498649 0.898255 0.570821 Na\n0.001351 0.398255 0.929179 Na\n0.656074 0.505374 0.499660 Be\n0.656074 0.505374 0.000340 Be\n0.156074 0.994626 0.999660 Be\n0.843926 0.005374 0.000340 Be\n0.343926 0.494626 0.500340 Be\n0.343926 0.494626 0.999660 Be\n0.843926 0.005374 0.499660 Be\n0.156074 0.994626 0.500340 Be\n0.983972 0.840857 0.861938 Si\n0.483972 0.659143 0.138062 Si\n0.193943 0.832076 0.362154 Si\n0.306057 0.332076 0.137846 Si\n0.806057 0.167924 0.862154 Si\n0.269165 0.656573 0.863374 Si\n0.730835 0.343427 0.136626 Si\n0.730835 0.343427 0.363374 Si\n0.269165 0.656573 0.636626 Si\n0.016028 0.159143 0.361938 Si\n0.806057 0.167924 0.637846 Si\n0.983972 0.840857 0.638062 Si\n0.693943 0.667924 0.862154 Si\n0.769165 0.843427 0.363374 Si\n0.230835 0.156573 0.636626 Si\n0.516028 0.340857 0.638062 Si\n0.016028 0.159143 0.138062 Si\n0.516028 0.340857 0.861938 Si\n0.306057 0.332076 0.362154 Si\n0.193943 0.832076 0.137846 Si\n0.483972 0.659143 0.361938 Si\n0.769165 0.843427 0.136626 Si\n0.230835 0.156573 0.863374 Si\n0.693943 0.667924 0.637846 Si\n0.116827 0.508814 0.250000 H\n0.883173 0.491186 0.750000 H\n0.383173 0.008814 0.250000 H\n0.588588 0.001592 0.250000 H\n0.911412 0.501592 0.250000 H\n0.088588 0.498408 0.750000 H\n0.616827 0.991186 0.750000 H\n0.411412 0.998408 0.750000 H\n0.771703 0.584710 0.562161 O\n0.289291 0.717113 0.376597 O\n0.765592 0.381230 0.250000 O\n0.271703 0.915290 0.062161 O\n0.234408 0.618770 0.750000 O\n0.499488 0.618509 0.250000 O\n0.478824 0.696119 0.874807 O\n0.768417 0.127306 0.750000 O\n0.000512 0.118509 0.250000 O\n0.731583 0.627306 0.750000 O\n0.710709 0.282887 0.876597 O\n0.349487 0.261750 0.884473 O\n0.978824 0.803881 0.374807 O\n0.506599 0.438974 0.934457 O\n0.849487 0.238250 0.384473 O\n0.288085 0.064975 0.563631 O\n0.006599 0.061026 0.065543 O\n0.978824 0.803881 0.125193 O\n0.728297 0.084710 0.562161 O\n0.999488 0.881491 0.750000 O\n0.021176 0.196119 0.625193 O\n0.021176 0.196119 0.874807 O\n0.228297 0.415290 0.437839 O\n0.728297 0.084710 0.937839 O\n0.288085 0.064975 0.936369 O\n0.506599 0.438974 0.565543 O\n0.490549 0.053365 0.250000 O\n0.349487 0.261750 0.615527 O\n0.788085 0.435025 0.436369 O\n0.710709 0.282887 0.623403 O\n0.990549 0.446635 0.750000 O\n0.478824 0.696119 0.625193 O\n0.521176 0.303881 0.125193 O\n0.228297 0.415290 0.062161 O\n0.231583 0.872694 0.250000 O\n0.771703 0.584710 0.937839 O\n0.993401 0.938974 0.565543 O\n0.788085 0.435025 0.063631 O\n0.150513 0.761750 0.615527 O\n0.210709 0.217113 0.376597 O\n0.734408 0.881230 0.250000 O\n0.493401 0.561026 0.065543 O\n0.789291 0.782887 0.876597 O\n0.650513 0.738250 0.115527 O\n0.509451 0.946635 0.750000 O\n0.211915 0.564975 0.563631 O\n0.271703 0.915290 0.437839 O\n0.268417 0.372694 0.250000 O\n0.211915 0.564975 0.936369 O\n0.006599 0.061026 0.434457 O\n0.789291 0.782887 0.623403 O\n0.711915 0.935025 0.063631 O\n0.289291 0.717113 0.123403 O\n0.521176 0.303881 0.374807 O\n0.009451 0.553365 0.250000 O\n0.493401 0.561026 0.434457 O\n0.650513 0.738250 0.384473 O\n0.210709 0.217113 0.123403 O\n0.500512 0.381491 0.750000 O\n0.711915 0.935025 0.436369 O\n0.150513 0.761750 0.884473 O\n0.993401 0.938974 0.934457 O\n0.849487 0.238250 0.115527 O\n0.265592 0.118770 0.750000 O\n",
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"elements": [
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"chemical_system": "Be-H-Na-O-Si",
"density": 2.473273987897994,
"density_atomic": 0.08502010293913485,
"volume": 1317.3355021715254,
"volume_molar": 7.0831962698412605,
"formula_full": "Na8 Be8 Si24 H8 O64",
"formula_reduced": "NaBeSi3HO8",
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"energy": -842.5047368099999,
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"spacegroup": 62
},
{
"id": "mp-1220863",
"created_at": "2022-09-04T14:40:36.815465Z",
"structure_string": "Na4 Be4 Si12 H4 O32\n1.0\n7.393762 0.000000 0.000000\n3.638219 6.447645 0.000000\n2.892737 1.701758 13.745165\nNa Be Si H O\n4 4 12 4 32\ndirect\n0.631237 0.311848 0.428361 Na\n0.689627 0.369195 0.070575 Na\n0.368763 0.688152 0.571639 Na\n0.310373 0.630805 0.929425 Na\n0.508412 0.153394 0.997202 Be\n0.846155 0.491722 0.502832 Be\n0.491588 0.846606 0.002798 Be\n0.153845 0.508278 0.497168 Be\n0.646688 0.849983 0.366153 Si\n0.149257 0.353353 0.133554 Si\n0.353312 0.150017 0.633847 Si\n0.850743 0.646647 0.866446 Si\n0.875760 0.064425 0.862022 Si\n0.935682 0.124422 0.638144 Si\n0.124240 0.935575 0.137978 Si\n0.064318 0.875578 0.361856 Si\n0.776507 0.815206 0.141320 Si\n0.183926 0.222702 0.359334 Si\n0.223493 0.184794 0.858680 Si\n0.816074 0.777298 0.640666 Si\n0.478124 0.568708 0.248059 H\n0.521876 0.431292 0.751941 H\n0.448408 0.379701 0.244799 H\n0.551592 0.620299 0.755201 H\n0.596652 0.923573 0.069728 O\n0.076114 0.403443 0.430229 O\n0.403348 0.076427 0.930272 O\n0.923886 0.596557 0.569771 O\n0.578644 0.940215 0.616019 O\n0.059505 0.421165 0.884091 O\n0.421356 0.059785 0.383981 O\n0.940495 0.578835 0.115909 O\n0.818300 0.925463 0.375068 O\n0.074543 0.181456 0.125200 O\n0.181700 0.074537 0.624932 O\n0.925457 0.818544 0.874800 O\n0.825448 0.173390 0.749970 O\n0.174552 0.826610 0.250030 O\n0.344691 0.344510 0.555712 O\n0.655241 0.655877 0.943877 O\n0.655309 0.655490 0.444288 O\n0.344759 0.344123 0.056123 O\n0.689403 0.202688 0.937632 O\n0.796937 0.310756 0.562335 O\n0.310597 0.797312 0.062368 O\n0.203063 0.689244 0.437665 O\n0.895784 0.958996 0.125941 O\n0.040268 0.104167 0.374087 O\n0.104216 0.041004 0.874059 O\n0.959732 0.895833 0.625913 O\n0.324332 0.200433 0.745103 O\n0.795980 0.676525 0.754887 O\n0.675668 0.799567 0.254897 O\n0.204020 0.323475 0.245113 O\n0.558580 0.416788 0.245762 O\n0.441420 0.583212 0.754238 O\n",
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"density": 2.4861200059539006,
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"volume": 655.2643522944624,
"volume_molar": 7.046596722370503,
"formula_full": "Na4 Be4 Si12 H4 O32",
"formula_reduced": "NaBeSi3HO8",
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"energy": -421.1352933,
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"updated_at": "2021-11-28T01:35:00.455000Z",
"spacegroup": 2
},
{
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