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{
"id": "mp-1029779",
"created_at": "2022-09-04T14:43:57.797817Z",
"structure_string": "Zn4 Ge4 N8\n1.0\n6.449150 0.000000 0.000000\n0.000000 5.524102 0.000000\n0.000000 0.126159 5.548465\nZn Ge N\n4 4 8\ndirect\n0.132789 0.405869 0.324081 Zn\n0.632789 0.094131 0.675919 Zn\n0.867211 0.594131 0.675919 Zn\n0.367211 0.905869 0.324081 Zn\n0.637310 0.415702 0.167490 Ge\n0.137310 0.084298 0.832510 Ge\n0.362690 0.584298 0.832510 Ge\n0.862690 0.915702 0.167490 Ge\n0.121811 0.076445 0.178053 N\n0.621811 0.423555 0.821947 N\n0.878189 0.923555 0.821947 N\n0.378189 0.576445 0.178053 N\n0.647143 0.101028 0.297405 N\n0.147143 0.398972 0.702595 N\n0.352857 0.898972 0.702595 N\n0.852857 0.601028 0.297405 N\n",
"nsites": 16,
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"formula_full": "Zn4 Ge4 N8",
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"spacegroup": 14
},
{
"id": "mp-1027608",
"created_at": "2022-09-04T14:43:46.994722Z",
"structure_string": "Mo4 Se2 S6\n1.0\n1.610264 -2.789059 0.000000\n1.610264 2.789059 0.000000\n0.000000 0.000000 36.376050\nMo Se S\n4 2 6\ndirect\n0.000000 0.000000 0.093929 Mo\n0.000000 0.000000 0.469661 Mo\n0.333333 0.666667 0.281797 Mo\n0.333333 0.666667 0.657541 Mo\n0.333333 0.666667 0.422628 Se\n0.333333 0.666667 0.516693 Se\n0.000000 0.000000 0.324556 S\n0.000000 0.000000 0.700327 S\n0.333333 0.666667 0.051132 S\n0.333333 0.666667 0.136712 S\n0.000000 0.000000 0.239020 S\n0.000000 0.000000 0.614752 S\n",
"nsites": 12,
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"elements": [
"Mo",
"Se",
"S"
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"chemical_system": "Mo-S-Se",
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"density_atomic": 0.036726617089844336,
"volume": 326.73850604438724,
"volume_molar": 16.397210625928423,
"formula_full": "Mo4 Se2 S6",
"formula_reduced": "Mo2SeS3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:15.085000Z",
"spacegroup": 156
},
{
"id": "mp-541104",
"created_at": "2022-09-04T14:43:59.047657Z",
"structure_string": "Na2 Mn6 F20\n1.0\n0.000000 6.708530 7.981256\n3.742068 0.000000 7.981256\n3.742068 6.708530 0.000000\nNa Mn F\n2 6 20\ndirect\n0.986117 0.013883 0.013883 Na\n0.236117 0.263883 0.263883 Na\n0.505385 0.494615 0.494615 Mn\n0.755385 0.744615 0.744615 Mn\n0.258176 0.242356 0.741234 Mn\n0.758234 0.741234 0.242356 Mn\n0.508766 0.491766 0.991824 Mn\n0.007644 0.991824 0.491766 Mn\n0.148857 0.124181 0.844630 F\n0.882332 0.844630 0.124181 F\n0.405370 0.367668 0.101143 F\n0.125819 0.101143 0.367668 F\n0.808635 0.199189 0.784056 F\n0.208119 0.784056 0.199189 F\n0.465944 0.041881 0.441365 F\n0.050811 0.441365 0.041881 F\n0.841859 0.654786 0.463866 F\n0.039489 0.463866 0.654786 F\n0.786134 0.210511 0.408141 F\n0.595214 0.408141 0.210511 F\n0.635407 0.630628 0.364427 F\n0.369537 0.364427 0.630628 F\n0.885573 0.880463 0.614593 F\n0.619372 0.614593 0.880463 F\n0.477446 0.024473 0.824874 F\n0.673207 0.824874 0.024473 F\n0.425126 0.576793 0.772554 F\n0.225527 0.772554 0.576793 F\n",
"nsites": 28,
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"elements": [
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"Mn",
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"chemical_system": "F-Mn-Na",
"density": 3.131027634197704,
"density_atomic": 0.06987434553966639,
"volume": 400.7193167069438,
"volume_molar": 8.618529037357984,
"formula_full": "Na2 Mn6 F20",
"formula_reduced": "NaMn3F10",
"formula_anonymous": "AB3C10",
"energy": -175.02572433,
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"updated_at": "2021-11-28T01:36:28.416000Z",
"spacegroup": 43
},
{
"id": "mp-11875",
"created_at": "2022-09-04T14:43:54.880053Z",
"structure_string": "C4 O4\n1.0\n5.963808 0.000000 0.000000\n0.000000 5.963808 0.000000\n0.000000 0.000000 5.963808\nC O\n4 4\ndirect\n0.959164 0.959164 0.959164 C\n0.540836 0.040836 0.459164 C\n0.459164 0.540836 0.040836 C\n0.040836 0.459164 0.540836 C\n0.069818 0.069818 0.069818 O\n0.430182 0.930182 0.569818 O\n0.569818 0.430182 0.930182 O\n0.930182 0.569818 0.430182 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 0.8771074268368513,
"density_atomic": 0.037715426848731616,
"volume": 212.11479408906763,
"volume_molar": 15.967314341034767,
"formula_full": "C4 O4",
"formula_reduced": "CO",
"formula_anonymous": "AB",
"energy": -62.03365367,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:21.767000Z",
"spacegroup": 198
},
{
"id": "mp-6095",
"created_at": "2022-09-04T14:43:47.175662Z",
"structure_string": "Mg32 P16 O64 F16\n1.0\n12.810137 0.000000 0.000000\n0.000000 9.753173 0.000000\n0.000000 3.770859 11.449301\nMg P O F\n32 16 64 16\ndirect\n0.744297 0.706668 0.306634 Mg\n0.244297 0.293332 0.193366 Mg\n0.255703 0.293332 0.693366 Mg\n0.755703 0.706668 0.806634 Mg\n0.732776 0.305452 0.187164 Mg\n0.232776 0.694548 0.312836 Mg\n0.267224 0.694548 0.812836 Mg\n0.767224 0.305452 0.687164 Mg\n0.505026 0.790263 0.192173 Mg\n0.005026 0.209737 0.307827 Mg\n0.494974 0.209737 0.807827 Mg\n0.994974 0.790263 0.692173 Mg\n0.518675 0.191861 0.309171 Mg\n0.018675 0.808139 0.190829 Mg\n0.481325 0.808139 0.690829 Mg\n0.981325 0.191861 0.809171 Mg\n0.677118 0.963855 0.893983 Mg\n0.177118 0.036145 0.606017 Mg\n0.322882 0.036145 0.106017 Mg\n0.822882 0.963855 0.393983 Mg\n0.681511 0.046301 0.580766 Mg\n0.181511 0.953699 0.919234 Mg\n0.318489 0.953699 0.419234 Mg\n0.818489 0.046301 0.080766 Mg\n0.928876 0.550603 0.087194 Mg\n0.069979 0.535073 0.599389 Mg\n0.430021 0.535073 0.099389 Mg\n0.930021 0.464927 0.400611 Mg\n0.571124 0.550603 0.587194 Mg\n0.071124 0.449397 0.912806 Mg\n0.428876 0.449397 0.412806 Mg\n0.569979 0.464927 0.900611 Mg\n0.676905 0.621009 0.075816 P\n0.176905 0.378991 0.424184 P\n0.323095 0.378991 0.924184 P\n0.823095 0.621009 0.575816 P\n0.674752 0.382261 0.424874 P\n0.174752 0.617739 0.075126 P\n0.325248 0.617739 0.575126 P\n0.825248 0.382261 0.924874 P\n0.572071 0.879458 0.424054 P\n0.072071 0.120542 0.075946 P\n0.427929 0.120542 0.575946 P\n0.927929 0.879458 0.924054 P\n0.576641 0.116558 0.074032 P\n0.076641 0.883442 0.425968 P\n0.423359 0.883442 0.925968 P\n0.923359 0.116558 0.574032 P\n0.917358 0.471747 0.948919 O\n0.201882 0.260634 0.540770 O\n0.298118 0.260634 0.040770 O\n0.798118 0.739366 0.459230 O\n0.701329 0.262206 0.540819 O\n0.201329 0.737794 0.959181 O\n0.298671 0.737794 0.459181 O\n0.798671 0.262206 0.040819 O\n0.552545 0.768008 0.546790 O\n0.052545 0.231992 0.953210 O\n0.447455 0.231992 0.453210 O\n0.947455 0.768008 0.046790 O\n0.546933 0.241470 0.963416 O\n0.046933 0.758530 0.536584 O\n0.453067 0.758530 0.036584 O\n0.953067 0.241470 0.463416 O\n0.663231 0.981758 0.432521 O\n0.163231 0.018242 0.067479 O\n0.336769 0.018242 0.567479 O\n0.836769 0.981758 0.932521 O\n0.666177 0.026265 0.044974 O\n0.166177 0.973735 0.455026 O\n0.333823 0.973735 0.955026 O\n0.833823 0.026265 0.544974 O\n0.587005 0.520662 0.059867 O\n0.087005 0.479338 0.440133 O\n0.412995 0.479338 0.940133 O\n0.912995 0.520662 0.559867 O\n0.582642 0.471747 0.448919 O\n0.082642 0.528253 0.051081 O\n0.417358 0.528253 0.551081 O\n0.701882 0.739366 0.959230 O\n0.726732 0.519682 0.618355 O\n0.226732 0.480318 0.881645 O\n0.273268 0.480318 0.381645 O\n0.773268 0.519682 0.118355 O\n0.731018 0.483799 0.881785 O\n0.231018 0.516201 0.618215 O\n0.268982 0.516201 0.118215 O\n0.768982 0.483799 0.381785 O\n0.525243 0.021720 0.616391 O\n0.025243 0.978280 0.883609 O\n0.474757 0.978280 0.383609 O\n0.974757 0.021720 0.116391 O\n0.517066 0.985721 0.879526 O\n0.017066 0.014279 0.620474 O\n0.482934 0.014279 0.120474 O\n0.982934 0.985721 0.379526 O\n0.889624 0.178962 0.672832 O\n0.389624 0.821038 0.827168 O\n0.110376 0.821038 0.327168 O\n0.610376 0.178962 0.172832 O\n0.904962 0.798483 0.835407 O\n0.404962 0.201517 0.664593 O\n0.095038 0.201517 0.164593 O\n0.595038 0.798483 0.335407 O\n0.855859 0.313540 0.829301 O\n0.355859 0.686460 0.670699 O\n0.651309 0.693744 0.169743 O\n0.644141 0.313540 0.329301 O\n0.848691 0.693744 0.669743 O\n0.348691 0.306256 0.830257 O\n0.151309 0.306256 0.330257 O\n0.144141 0.686460 0.170699 O\n0.950443 0.414056 0.245270 F\n0.450443 0.585944 0.254730 F\n0.049557 0.585944 0.754730 F\n0.549557 0.414056 0.745270 F\n0.915513 0.668591 0.283169 F\n0.415513 0.331409 0.216831 F\n0.084487 0.331409 0.716831 F\n0.584487 0.668591 0.783169 F\n0.838240 0.169273 0.278629 F\n0.338240 0.830727 0.221371 F\n0.161760 0.830727 0.721371 F\n0.661760 0.169273 0.778629 F\n0.798095 0.911262 0.240686 F\n0.298095 0.088738 0.259314 F\n0.201905 0.088738 0.759314 F\n0.701905 0.911262 0.740686 F\n",
"nsites": 128,
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"density_atomic": 0.08948109592128244,
"volume": 1430.4697398051885,
"volume_molar": 6.7300704109589224,
"formula_full": "Mg32 P16 O64 F16",
"formula_reduced": "Mg2PO4F",
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"energy": -894.37503388,
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"updated_at": "2021-11-28T01:36:19.617000Z",
"spacegroup": 14
},
{
"id": "mp-34022",
"created_at": "2022-09-04T14:43:52.872211Z",
"structure_string": "Mg4 Sn2 O8\n1.0\n-3.061504 3.150042 4.347378\n3.061504 -3.150042 4.347378\n3.061504 3.150042 -4.347378\nMg Sn O\n4 2 8\ndirect\n0.612369 0.862369 0.750000 Mg\n0.387631 0.137631 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.246271 0.261890 0.515618 O\n0.245360 0.263732 0.981628 O\n0.246271 0.730653 0.984382 O\n0.782103 0.263732 0.518372 O\n0.217897 0.736268 0.481628 O\n0.754640 0.736268 0.018372 O\n0.753729 0.269347 0.015618 O\n0.753729 0.738110 0.484382 O\n",
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"volume": 167.70212671859412,
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"formula_full": "Mg4 Sn2 O8",
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"energy": -91.40667824,
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"updated_at": "2021-11-28T01:36:22.006000Z",
"spacegroup": 74
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{
"id": "mp-1101390",
"created_at": "2022-09-04T14:43:47.357212Z",
"structure_string": "Sm4 H4 O8\n1.0\n3.692350 0.000000 0.000000\n0.000000 5.117680 0.000000\n0.000000 0.000000 11.361778\nSm H O\n4 4 8\ndirect\n0.250000 0.085624 0.854080 Sm\n0.250000 0.414376 0.354080 Sm\n0.750000 0.585624 0.645920 Sm\n0.750000 0.914376 0.145920 Sm\n0.250000 0.126679 0.590602 H\n0.250000 0.373321 0.090602 H\n0.750000 0.626679 0.909398 H\n0.750000 0.873321 0.409398 H\n0.250000 0.189108 0.063887 O\n0.750000 0.174347 0.308169 O\n0.750000 0.325653 0.808169 O\n0.250000 0.310892 0.563887 O\n0.750000 0.689108 0.436113 O\n0.250000 0.674347 0.191831 O\n0.250000 0.825653 0.691831 O\n0.750000 0.810892 0.936113 O\n",
"nsites": 16,
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{
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{
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{
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"structure_string": "Ba1 Sr1 Ca1 W1 O6\n1.0\n2.979674 5.127691 0.000000\n-2.979674 5.127691 0.000000\n0.000000 3.438129 4.900562\nBa Sr Ca W O\n1 1 1 1 6\ndirect\n0.750569 0.750569 0.246107 Ba\n0.247912 0.247912 0.768091 Sr\n0.000897 0.000897 0.500054 Ca\n0.500258 0.500258 0.999191 W\n0.298278 0.780144 0.177195 O\n0.236488 0.682603 0.803646 O\n0.682603 0.236488 0.803646 O\n0.780144 0.298278 0.177195 O\n0.274620 0.274620 0.311455 O\n0.728231 0.728231 0.713418 O\n",
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"formula_full": "Ba1 Sr1 Ca1 W1 O6",
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{
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"structure_string": "Sr1 Zr1 In1 Sb1 O6\n1.0\n0.000000 -4.128975 -4.128975\n4.128975 0.000000 -4.128975\n4.128975 -4.128975 0.000000\nSr Zr In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 In\n0.000000 -0.000000 0.000000 Sb\n0.756291 0.243709 0.243709 O\n0.243709 0.756291 0.756291 O\n0.756291 0.243709 0.756291 O\n0.243709 0.756291 0.243709 O\n0.756291 0.756291 0.243709 O\n0.243709 0.243709 0.756291 O\n",
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]
}