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{
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{
"id": "mp-1073587",
"created_at": "2022-09-04T14:42:48.871467Z",
"structure_string": "Mg4 Si8\n1.0\n1.794625 9.833142 0.000000\n-1.794625 9.833142 0.000000\n0.000000 0.121226 5.859688\nMg Si\n4 8\ndirect\n0.924543 0.924543 0.607134 Mg\n0.319460 0.319460 0.367027 Mg\n0.681841 0.681841 0.378537 Mg\n0.510196 0.510196 0.893946 Mg\n0.224741 0.224741 0.021009 Si\n0.355817 0.355817 0.901834 Si\n0.085790 0.085790 0.164827 Si\n0.078765 0.078765 0.591166 Si\n0.915814 0.915814 0.129683 Si\n0.779605 0.779605 0.723855 Si\n0.655657 0.655657 0.853747 Si\n0.511877 0.511877 0.367655 Si\n",
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{
"id": "mp-690541",
"created_at": "2022-09-04T14:42:48.872143Z",
"structure_string": "Tl8 S4 O12\n1.0\n7.730415 0.000000 0.000000\n0.000000 6.976917 0.000000\n0.000000 4.098938 10.494543\nTl S O\n8 4 12\ndirect\n0.838677 0.293492 0.455147 Tl\n0.395887 0.122428 0.699924 Tl\n0.338677 0.706508 0.044853 Tl\n0.895887 0.877572 0.800076 Tl\n0.104113 0.122428 0.199924 Tl\n0.661323 0.293492 0.955147 Tl\n0.604113 0.877572 0.300076 Tl\n0.161323 0.706508 0.544853 Tl\n0.662694 0.599948 0.621254 S\n0.162694 0.400052 0.878746 S\n0.337306 0.400052 0.378746 S\n0.837306 0.599948 0.121254 S\n0.255355 0.403788 0.754886 O\n0.154149 0.630926 0.862144 O\n0.204250 0.304949 0.487998 O\n0.654149 0.369074 0.637856 O\n0.704250 0.695051 0.012002 O\n0.755355 0.596212 0.745114 O\n0.244645 0.403788 0.254886 O\n0.795750 0.695051 0.512002 O\n0.845851 0.369074 0.137856 O\n0.295750 0.304949 0.987998 O\n0.345851 0.630926 0.362144 O\n0.744645 0.596212 0.245114 O\n",
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"formula_full": "Tl8 S4 O12",
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"spacegroup": 14
},
{
"id": "mp-565354",
"created_at": "2022-09-04T14:42:48.874704Z",
"structure_string": "La2 P10 Cl36 O34\n1.0\n18.006344 0.000000 0.000000\n0.000000 10.419957 0.000000\n0.000000 0.014465 10.607721\nLa P Cl O\n2 10 36 34\ndirect\n0.248219 0.219366 0.289721 La\n0.748219 0.780634 0.710279 La\n0.201603 0.884006 0.455891 P\n0.903023 0.604992 0.909573 P\n0.229125 0.999117 0.983317 P\n0.403023 0.395008 0.090427 P\n0.521436 0.830123 0.730779 P\n0.729125 0.000883 0.016683 P\n0.640519 0.629308 0.408529 P\n0.021436 0.169877 0.269221 P\n0.701603 0.115994 0.544109 P\n0.140519 0.370692 0.591471 P\n0.989231 0.163719 0.090101 Cl\n0.570646 0.756742 0.333284 Cl\n0.285023 0.096500 0.852640 Cl\n0.966181 0.318833 0.341766 Cl\n0.114447 0.875402 0.570813 Cl\n0.070646 0.243258 0.666716 Cl\n0.614447 0.124598 0.429187 Cl\n0.172317 0.447955 0.117902 Cl\n0.466181 0.681167 0.658234 Cl\n0.406765 0.409344 0.903319 Cl\n0.198882 0.438460 0.736177 Cl\n0.502247 0.327633 0.141242 Cl\n0.266986 0.819807 0.975296 Cl\n0.576891 0.482380 0.462269 Cl\n0.400135 0.574427 0.154846 Cl\n0.906765 0.590656 0.096681 Cl\n0.910968 0.012637 0.769783 Cl\n0.698882 0.561540 0.263823 Cl\n0.076891 0.517620 0.537731 Cl\n0.766986 0.180193 0.024704 Cl\n0.475774 0.984784 0.651355 Cl\n0.410968 0.987363 0.230217 Cl\n0.900135 0.425573 0.845154 Cl\n0.678838 0.235905 0.684503 Cl\n0.625903 0.013329 0.084739 Cl\n0.785023 0.903500 0.147360 Cl\n0.377468 0.312606 0.528739 Cl\n0.672317 0.552045 0.882098 Cl\n0.877468 0.687394 0.471261 Cl\n0.784523 0.198714 0.449474 Cl\n0.489231 0.836281 0.909899 Cl\n0.178838 0.764095 0.315497 Cl\n0.284523 0.801286 0.550526 Cl\n0.125903 0.986671 0.915261 Cl\n0.002247 0.672367 0.858758 Cl\n0.975774 0.015216 0.348645 Cl\n0.340322 0.314290 0.133650 O\n0.718002 0.983412 0.585782 O\n0.214927 0.529606 0.034929 O\n0.385680 0.858568 0.260163 O\n0.369704 0.421216 0.613197 O\n0.840322 0.685710 0.866350 O\n0.602788 0.823376 0.712494 O\n0.102788 0.176624 0.287506 O\n0.846603 0.648853 0.597815 O\n0.703763 0.546393 0.751486 O\n0.685912 0.684543 0.511205 O\n0.218002 0.016588 0.414218 O\n0.595225 0.515151 0.879844 O\n0.346603 0.351147 0.402185 O\n0.869704 0.578784 0.386803 O\n0.954923 0.721452 0.486659 O\n0.714927 0.470394 0.965071 O\n0.906665 0.988132 0.904442 O\n0.834274 0.797141 0.427344 O\n0.885680 0.141432 0.739837 O\n0.203763 0.453607 0.248514 O\n0.334274 0.202859 0.572656 O\n0.680273 0.688659 0.919546 O\n0.454923 0.278548 0.513341 O\n0.862009 0.919140 0.702742 O\n0.231851 0.054649 0.111722 O\n0.095225 0.484849 0.120156 O\n0.406665 0.011868 0.095558 O\n0.362009 0.080860 0.297258 O\n0.180273 0.311341 0.080454 O\n0.731851 0.945351 0.888278 O\n0.986431 0.993151 0.724848 O\n0.486431 0.006849 0.275152 O\n0.185912 0.315457 0.488795 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"La",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-La-O-P",
"density": 2.008919209499217,
"density_atomic": 0.04120029201898637,
"volume": 1990.2771553709345,
"volume_molar": 14.61674290372702,
"formula_full": "La2 P10 Cl36 O34",
"formula_reduced": "LaP5Cl18O17",
"formula_anonymous": "AB5C17D18",
"energy": -393.60614699,
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"updated_at": "2021-11-28T01:35:52.132000Z",
"spacegroup": 4
},
{
"id": "mp-755339",
"created_at": "2022-09-04T14:42:48.880583Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.077113 0.000513 -0.045615\n0.000859 8.715158 -0.002318\n-1.963047 -0.002208 7.518927\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.008265 0.998719 0.494735 Li\n0.492044 0.498698 0.005142 Li\n0.614562 0.161770 0.174254 Mn\n0.885564 0.662006 0.326263 Mn\n0.122804 0.337649 0.662926 Mn\n0.376495 0.837638 0.836616 Mn\n0.126285 0.364606 0.276271 P\n0.373815 0.864501 0.223725 P\n0.635559 0.137944 0.773413 P\n0.864411 0.637872 0.726588 P\n0.520039 0.513505 0.504639 H\n0.979824 0.013659 0.995339 H\n0.092862 0.528646 0.823224 O\n0.407090 0.028574 0.676688 O\n0.012682 0.213188 0.335665 O\n0.487441 0.712959 0.164530 O\n0.155791 0.836606 0.325133 O\n0.344288 0.336576 0.174803 O\n0.253060 0.456874 0.456108 O\n0.247065 0.956711 0.043941 O\n0.513872 0.286993 0.828394 O\n0.985919 0.786762 0.671250 O\n0.645288 0.663284 0.825899 O\n0.854700 0.163100 0.674202 O\n0.773187 0.055194 0.963513 O\n0.726908 0.554865 0.536557 O\n0.611613 0.964510 0.331055 O\n0.888569 0.464591 0.169127 O\n",
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"formula_full": "Li2 Mn4 P4 H2 O16",
"formula_reduced": "LiMn2P2HO8",
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"energy": -216.20391121,
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{
"id": "mp-23513",
"created_at": "2022-09-04T14:42:48.958355Z",
"structure_string": "K2 Pt1 Cl6\n1.0\n0.000000 4.995622 4.995622\n4.995622 0.000000 4.995622\n4.995622 4.995622 0.000000\nK Pt Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Pt\n0.764921 0.764921 0.235079 Cl\n0.764921 0.235079 0.764921 Cl\n0.235079 0.764921 0.235079 Cl\n0.235079 0.235079 0.764921 Cl\n0.235079 0.764921 0.764921 Cl\n0.764921 0.235079 0.235079 Cl\n",
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"formula_full": "K2 Pt1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1211699",
"created_at": "2022-09-04T14:42:48.884154Z",
"structure_string": "K2 Rb1 Lu1 V2 O8\n1.0\n2.981782 -5.164598 0.000000\n2.981782 5.164598 0.000000\n0.000000 0.000000 7.768941\nK Rb Lu V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.701478 K\n0.666667 0.333333 0.298522 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.254372 V\n0.666667 0.333333 0.745628 V\n0.333333 0.666667 0.037633 O\n0.666667 0.333333 0.962367 O\n0.172324 0.827676 0.331615 O\n0.827676 0.172324 0.668385 O\n0.172324 0.344647 0.331615 O\n0.827676 0.655353 0.668385 O\n0.655353 0.827676 0.331615 O\n0.344647 0.172324 0.668385 O\n",
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"formula_full": "K2 Rb1 Lu1 V2 O8",
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{
"id": "mp-1196249",
"created_at": "2022-09-04T14:42:48.887254Z",
"structure_string": "Ti22 Ni18 Pt8\n1.0\n6.519645 3.748918 0.000000\n-6.519645 3.748918 0.000000\n0.000000 2.561757 14.026788\nTi Ni Pt\n22 18 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.249302 0.750698 0.250000 Ti\n0.750698 0.249302 0.750000 Ti\n0.585537 0.414463 0.250000 Ti\n0.414463 0.585537 0.750000 Ti\n0.834115 0.673249 0.499711 Ti\n0.326751 0.165885 0.000289 Ti\n0.165885 0.326751 0.500289 Ti\n0.673250 0.834115 0.999711 Ti\n0.621037 0.783209 0.350345 Ti\n0.216791 0.378963 0.149655 Ti\n0.378963 0.216791 0.649655 Ti\n0.783209 0.621037 0.850345 Ti\n0.883955 0.333732 0.362279 Ti\n0.666268 0.116045 0.137721 Ti\n0.116045 0.666268 0.637721 Ti\n0.333732 0.883955 0.862279 Ti\n0.135992 0.051477 0.341242 Ti\n0.948523 0.864008 0.158758 Ti\n0.864008 0.948523 0.658758 Ti\n0.051477 0.135992 0.841242 Ti\n0.880840 0.119160 0.250000 Ni\n0.119160 0.880840 0.750000 Ni\n0.497813 0.059376 0.323172 Ni\n0.940624 0.502187 0.176828 Ni\n0.502187 0.940624 0.676828 Ni\n0.059376 0.497813 0.823172 Ni\n0.890201 0.662363 0.324979 Ni\n0.337637 0.109799 0.175021 Ni\n0.109799 0.337637 0.675021 Ni\n0.662363 0.890201 0.824979 Ni\n0.287716 0.457295 0.323818 Ni\n0.542705 0.712284 0.176182 Ni\n0.712284 0.542705 0.676182 Ni\n0.457295 0.287716 0.823818 Ni\n0.010587 0.841243 0.977868 Ni\n0.158757 0.989413 0.522132 Ni\n0.989413 0.158757 0.022132 Ni\n0.841243 0.010587 0.477868 Ni\n0.684183 0.187293 0.937534 Pt\n0.812707 0.315817 0.562466 Pt\n0.315817 0.812707 0.062466 Pt\n0.187293 0.684183 0.437534 Pt\n0.645605 0.476988 0.061756 Pt\n0.523012 0.354395 0.438244 Pt\n0.354395 0.523012 0.938244 Pt\n0.476988 0.645605 0.561756 Pt\n",
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"formula_full": "Ti22 Ni18 Pt8",
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{
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"structure_string": "Ba3 P2\n1.0\n6.049290 0.000000 0.000000\n0.000000 6.049290 0.000000\n0.000000 0.000000 6.049290\nBa P\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
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{
"id": "mp-864945",
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"structure_string": "Mn1 Be2 Rh1\n1.0\n0.000000 2.772320 2.772320\n2.772320 0.000000 2.772320\n2.772320 2.772320 0.000000\nMn Be Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Li2 Fe1 P2 S6\n1.0\n5.217885 3.010983 0.000000\n-5.217885 3.010983 0.000000\n0.000000 0.035623 6.675085\nLi Fe P S\n2 1 2 6\ndirect\n0.664144 0.335856 0.000000 Li\n0.664552 0.335448 0.500000 Li\n0.337785 0.662215 0.000000 Fe\n0.996051 0.001987 0.166577 P\n0.998013 0.003949 0.833423 P\n0.657274 0.678635 0.239896 S\n0.321365 0.342726 0.760104 S\n0.008112 0.337607 0.236840 S\n0.662393 0.991888 0.763160 S\n0.007377 0.677731 0.759425 S\n0.322269 0.992623 0.240575 S\n",
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"elements": [
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],
"chemical_system": "Fe-Li-P-S",
"density": 2.565612041778282,
"density_atomic": 0.05244487836048073,
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"volume_molar": 11.482800510293337,
"formula_full": "Li2 Fe1 P2 S6",
"formula_reduced": "Li2Fe(PS3)2",
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"updated_at": "2021-11-28T01:36:09.833000Z",
"spacegroup": 5
},
{
"id": "mp-1184023",
"created_at": "2022-09-04T14:42:48.916147Z",
"structure_string": "Ga1 B1 O3\n1.0\n3.364261 0.000000 0.000000\n0.000000 3.364261 0.000000\n0.000000 0.000000 3.364261\nGa B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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],
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"formula_full": "Ga1 B1 O3",
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"spacegroup": 221
},
{
"id": "mp-1204421",
"created_at": "2022-09-04T14:42:48.687470Z",
"structure_string": "Na8 Cr4 H12 O22\n1.0\n-3.439815 -4.364847 0.000000\n-3.439815 4.364847 0.000000\n3.439815 0.000000 -17.868759\nNa Cr H O\n8 4 12 22\ndirect\n0.564075 0.237691 0.189544 Na\n0.048147 0.374531 0.810456 Na\n0.624531 0.798147 0.310456 Na\n0.487691 0.314075 0.689544 Na\n0.900847 0.313951 0.007180 Na\n0.306771 0.893667 0.992820 Na\n0.143667 0.056771 0.492820 Na\n0.563951 0.650847 0.507180 Na\n0.864125 0.840415 0.122710 Cr\n0.717705 0.741415 0.877290 Cr\n0.991415 0.467705 0.377290 Cr\n0.090415 0.614125 0.622710 Cr\n0.159242 0.491980 0.230316 H\n0.261664 0.928925 0.769684 H\n0.178925 0.011664 0.269684 H\n0.741980 0.909242 0.730316 H\n0.277926 0.635079 0.169218 H\n0.465861 0.108709 0.830782 H\n0.358709 0.215861 0.330782 H\n0.885079 0.027926 0.669218 H\n0.467107 0.419070 0.042636 H\n0.376434 0.424470 0.957364 H\n0.674470 0.126434 0.457364 H\n0.669070 0.217107 0.542636 H\n0.732971 0.531068 0.104183 O\n0.426886 0.628789 0.895817 O\n0.878789 0.176886 0.395817 O\n0.781068 0.482971 0.604183 O\n0.711795 0.984980 0.065121 O\n0.919859 0.646674 0.934879 O\n0.896674 0.669859 0.434879 O\n0.234980 0.461795 0.565121 O\n0.842167 0.948189 0.209884 O\n0.738305 0.632282 0.790116 O\n0.882282 0.488305 0.290116 O\n0.198189 0.592167 0.709884 O\n0.166434 0.893588 0.112393 O\n0.781195 0.054041 0.887607 O\n0.304041 0.531195 0.387607 O\n0.143588 0.916434 0.612393 O\n0.312391 0.529507 0.206923 O\n0.322584 0.105467 0.793077 O\n0.355467 0.072584 0.293077 O\n0.779507 0.062391 0.706923 O\n0.332309 0.332309 0.000000 O\n0.582309 0.082309 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-H-Na-O",
"density": 2.3395566606065255,
"density_atomic": 0.08572931103014314,
"volume": 536.5726079826538,
"volume_molar": 7.024599507025741,
"formula_full": "Na8 Cr4 H12 O22",
"formula_reduced": "Na4Cr2H6O11",
"formula_anonymous": "A2B4C6D11",
"energy": -277.03765891,
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"updated_at": "2021-11-28T01:35:50.444000Z",
"spacegroup": 43
}
]
}