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{
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"results": [
{
"id": "mp-24196",
"created_at": "2022-09-04T14:39:05.844303Z",
"structure_string": "Tl4 Cu2 H24 S4 O28\n1.0\n12.508983 0.000000 0.000000\n0.000000 6.299402 0.000000\n0.000000 2.344853 8.991858\nTl Cu H S O\n4 2 24 4 28\ndirect\n0.354151 0.655933 0.125352 Tl\n0.854151 0.344067 0.374648 Tl\n0.645849 0.344067 0.874648 Tl\n0.145849 0.655933 0.625352 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.641487 0.696031 0.532482 H\n0.141487 0.303969 0.967518 H\n0.358513 0.303969 0.467518 H\n0.858513 0.696031 0.032482 H\n0.563492 0.678317 0.399401 H\n0.063492 0.321683 0.100599 H\n0.393521 0.078756 0.201039 H\n0.893521 0.921244 0.298961 H\n0.606479 0.921244 0.798961 H\n0.106479 0.078756 0.701039 H\n0.379140 0.916210 0.731966 H\n0.879140 0.083790 0.768034 H\n0.620860 0.083790 0.268034 H\n0.120860 0.916210 0.231966 H\n0.410835 0.684072 0.697259 H\n0.910835 0.315928 0.802741 H\n0.589165 0.315928 0.302741 H\n0.089165 0.684072 0.197259 H\n0.804177 0.997900 0.176685 H\n0.304177 0.002100 0.323315 H\n0.936508 0.678317 0.899401 H\n0.436508 0.321683 0.600599 H\n0.695823 0.997900 0.676685 H\n0.195823 0.002100 0.823315 H\n0.860450 0.729220 0.611868 S\n0.360450 0.270780 0.888132 S\n0.139550 0.270780 0.388132 S\n0.639550 0.729220 0.111868 S\n0.607956 0.159232 0.348760 O\n0.892044 0.159232 0.848760 O\n0.122132 0.969163 0.796175 O\n0.622132 0.030837 0.703825 O\n0.877868 0.030837 0.203825 O\n0.377868 0.969163 0.296175 O\n0.934501 0.716802 0.997683 O\n0.107956 0.840768 0.151240 O\n0.065499 0.283198 0.002317 O\n0.565499 0.716802 0.497683 O\n0.332448 0.052104 0.861500 O\n0.832448 0.947896 0.638500 O\n0.667552 0.947896 0.138500 O\n0.167552 0.052104 0.361500 O\n0.425918 0.400247 0.759224 O\n0.925918 0.599753 0.740776 O\n0.574082 0.599753 0.240776 O\n0.074082 0.400247 0.259224 O\n0.425314 0.241681 0.025647 O\n0.925314 0.758319 0.474353 O\n0.574686 0.758319 0.974353 O\n0.074686 0.241681 0.525647 O\n0.434501 0.283198 0.502317 O\n0.760680 0.604284 0.601114 O\n0.739320 0.604284 0.101114 O\n0.239320 0.395716 0.398886 O\n0.392044 0.840768 0.651240 O\n0.260680 0.395716 0.898886 O\n",
"nsites": 62,
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"elements": [
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"H",
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"O"
],
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"density": 3.620957172952353,
"density_atomic": 0.08750259309956408,
"volume": 708.5504303792898,
"volume_molar": 6.882242624681715,
"formula_full": "Tl4 Cu2 H24 S4 O28",
"formula_reduced": "Tl2CuH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -342.55571167,
"energy_per_atom": -5.525092123709677,
"energy_above_hull": null,
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"energy_uncorrected": -323.31971167,
"band_gap": 0.7928999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0007723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.285000Z",
"spacegroup": 14
},
{
"id": "mp-1076597",
"created_at": "2022-09-04T14:39:05.851911Z",
"structure_string": "Sr7 Ca1 Mn2 Fe6 O24\n1.0\n5.531550 -5.532479 0.000000\n5.531550 5.532479 0.000000\n0.000000 0.000000 7.779630\nSr Ca Mn Fe O\n7 1 2 6 24\ndirect\n0.749410 0.250620 0.500000 Sr\n0.250591 0.250591 0.500000 Sr\n0.250620 0.749410 0.500000 Sr\n0.749387 0.250579 0.000000 Sr\n0.250576 0.250576 0.000000 Sr\n0.749420 0.749420 0.000000 Sr\n0.250579 0.749387 0.000000 Sr\n0.749355 0.749355 0.500000 Ca\n0.500498 0.500498 0.749438 Mn\n0.500498 0.500498 0.250562 Mn\n0.999428 0.999428 0.749423 Fe\n0.500565 0.999388 0.749445 Fe\n0.999388 0.500565 0.749445 Fe\n0.999428 0.999428 0.250577 Fe\n0.500565 0.999388 0.250555 Fe\n0.999388 0.500565 0.250555 Fe\n0.997354 0.997354 0.500000 O\n0.502606 0.997379 0.500000 O\n0.997379 0.502606 0.500000 O\n0.502772 0.502772 0.500000 O\n0.999661 0.999661 0.000000 O\n0.500339 0.999666 0.000000 O\n0.999666 0.500339 0.000000 O\n0.500251 0.500251 0.000000 O\n0.999641 0.249056 0.749660 O\n0.500348 0.254480 0.749680 O\n0.997371 0.750942 0.747333 O\n0.502742 0.745558 0.747276 O\n0.999641 0.249056 0.250340 O\n0.500348 0.254480 0.250320 O\n0.997371 0.750942 0.252667 O\n0.502742 0.745558 0.252724 O\n0.750942 0.997371 0.747333 O\n0.249056 0.999641 0.749660 O\n0.745558 0.502742 0.747276 O\n0.254480 0.500348 0.749680 O\n0.750942 0.997371 0.252667 O\n0.249056 0.999641 0.250340 O\n0.745558 0.502742 0.252724 O\n0.254480 0.500348 0.250320 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.169448461150942,
"density_atomic": 0.08400486472358525,
"volume": 476.1628999894048,
"volume_molar": 7.168800021064995,
"formula_full": "Sr7 Ca1 Mn2 Fe6 O24",
"formula_reduced": "Sr7CaMn2(FeO4)6",
"formula_anonymous": "AB2C6D7E24",
"energy": -292.82354661,
"energy_per_atom": -7.32058866525,
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"energy_uncorrected": -259.46354661,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 33.0416913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.155000Z",
"spacegroup": 38
},
{
"id": "mp-862899",
"created_at": "2022-09-04T14:39:05.855216Z",
"structure_string": "Pm1 Cd3\n1.0\n0.000000 3.648886 3.648886\n3.648886 0.000000 3.648886\n3.648886 3.648886 0.000000\nPm Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Cd"
],
"chemical_system": "Cd-Pm",
"density": 8.241288978819496,
"density_atomic": 0.04116698964313002,
"volume": 97.16522958504747,
"volume_molar": 14.628567238471806,
"formula_full": "Pm1 Cd3",
"formula_reduced": "PmCd3",
"formula_anonymous": "AB3",
"energy": -8.73406162,
"energy_per_atom": -2.183515405,
"energy_above_hull": null,
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"energy_uncorrected": -8.73406162,
"band_gap": 0.0,
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"total_magnetization": 0.003494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.962000Z",
"spacegroup": 225
},
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
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"elements": [
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"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
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"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
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"updated_at": "2021-11-28T01:34:26.374000Z",
"spacegroup": 1
},
{
"id": "mp-23764",
"created_at": "2022-09-04T14:39:05.097011Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4962479628454,
"density_atomic": 0.09764617463026136,
"volume": 184.33901858579978,
"volume_molar": 6.167308430466346,
"formula_full": "Mg3 Si2 H4 O9",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy": -120.39778216,
"energy_per_atom": -6.688765675555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.21478216,
"band_gap": 4.4559,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 157
}
]
}