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{
"id": "mp-1841520",
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"structure_string": "Ba2 Ca3 Tl2 Fe4 O12\n1.0\n3.976299 0.000000 -0.366150\n-0.033716 3.976156 -0.366150\n-0.027898 -0.028136 21.470934\nBa Ca Tl Fe O\n2 3 2 4 12\ndirect\n0.159802 0.159802 0.319603 Ba\n0.840198 0.840198 0.680397 Ba\n0.075040 0.075040 0.150080 Ca\n0.924960 0.924960 0.849920 Ca\n0.000000 0.000000 0.000000 Ca\n0.723377 0.723377 0.446752 Tl\n0.276623 0.276623 0.553248 Tl\n0.539852 0.539852 0.079705 Fe\n0.389244 0.389244 0.778488 Fe\n0.610756 0.610756 0.221512 Fe\n0.460148 0.460148 0.920295 Fe\n0.390036 0.890036 0.780072 O\n0.536372 0.036372 0.072746 O\n0.226256 0.226256 0.452513 O\n0.963628 0.463628 0.927254 O\n0.773744 0.773744 0.547487 O\n0.109964 0.609964 0.219928 O\n0.609964 0.109964 0.219928 O\n0.326386 0.326386 0.652773 O\n0.890036 0.390036 0.780072 O\n0.036372 0.536372 0.072746 O\n0.463628 0.963628 0.927254 O\n0.673614 0.673614 0.347227 O\n",
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{
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"structure_string": "Li8 V6 O16\n1.0\n-1.567370 2.605699 5.004050\n1.572310 -5.638777 0.000297\n10.830657 -0.072777 -0.033596\nLi V O\n8 6 16\ndirect\n0.000382 0.000272 0.999966 Li\n0.500272 0.499821 0.500045 Li\n0.749665 0.249770 0.249983 Li\n0.250148 0.750123 0.749986 Li\n0.678629 0.322629 0.036865 Li\n0.178547 0.822933 0.536937 Li\n0.821099 0.177488 0.463133 Li\n0.321699 0.677499 0.963036 Li\n0.250131 0.250181 0.749993 V\n0.249788 0.749560 0.250073 V\n0.750178 0.250205 0.750037 V\n0.249690 0.249666 0.249885 V\n0.750155 0.750181 0.750003 V\n0.749777 0.749668 0.250054 V\n0.117905 0.880695 0.353872 O\n0.618106 0.380904 0.853863 O\n0.381701 0.618781 0.146110 O\n0.882123 0.119385 0.646164 O\n0.623133 0.864542 0.353108 O\n0.123484 0.364510 0.853426 O\n0.134412 0.403459 0.352838 O\n0.635560 0.904238 0.853238 O\n0.595155 0.376057 0.353219 O\n0.095113 0.875931 0.853368 O\n0.876771 0.635315 0.146883 O\n0.376612 0.135889 0.646613 O\n0.365262 0.096044 0.147159 O\n0.864766 0.596088 0.646713 O\n0.904669 0.123836 0.146772 O\n0.405071 0.624328 0.646658 O\n",
"nsites": 30,
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"elements": [
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"formula_full": "Li8 V6 O16",
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{
"id": "mp-32884",
"created_at": "2022-09-04T14:48:24.551475Z",
"structure_string": "Ag4 S2\n1.0\n-4.241457 0.000000 0.000000\n-1.570822 -3.963611 0.000000\n-0.054000 -0.101361 7.678790\nAg S\n4 2\ndirect\n0.763461 0.720585 0.739290 Ag\n0.369517 0.321353 0.971102 Ag\n0.154253 0.119195 0.506593 Ag\n0.755153 0.714465 0.238191 Ag\n0.543361 0.510981 0.492555 S\n0.976755 0.925920 0.989771 S\n",
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},
{
"id": "mp-1247453",
"created_at": "2022-09-04T14:48:22.827547Z",
"structure_string": "Na12 Ru2 N8\n1.0\n7.541578 0.000000 0.000000\n0.000000 7.541578 0.000000\n0.000000 0.000000 5.893867\nNa Ru N\n12 2 8\ndirect\n0.000000 0.500000 0.667948 Na\n0.500000 0.000000 0.832052 Na\n0.500000 0.000000 0.332052 Na\n0.000000 0.500000 0.167948 Na\n0.207261 0.207261 0.500000 Na\n0.792739 0.792739 0.500000 Na\n0.707261 0.707261 0.000000 Na\n0.292739 0.292739 0.000000 Na\n0.792739 0.207261 0.500000 Na\n0.207261 0.792739 0.500000 Na\n0.292739 0.707261 0.000000 Na\n0.707261 0.292739 0.000000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.286775 0.500000 0.330614 N\n0.713225 0.500000 0.330614 N\n0.786775 0.000000 0.169386 N\n0.213225 0.000000 0.169386 N\n0.500000 0.286775 0.669386 N\n0.500000 0.713225 0.669386 N\n0.000000 0.786775 0.830614 N\n0.000000 0.213225 0.830614 N\n",
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"elements": [
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"formula_full": "Na12 Ru2 N8",
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"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:39:11.321000Z",
"spacegroup": 137
},
{
"id": "mp-1026792",
"created_at": "2022-09-04T14:48:22.830051Z",
"structure_string": "La1 Mg14 Si1\n1.0\n6.532911 0.116785 0.000000\n-3.165317 5.482489 0.000000\n0.000000 0.000000 10.330827\nLa Mg Si\n1 14 1\ndirect\n0.153505 0.326752 0.125000 La\n0.166104 0.333052 0.625000 Mg\n0.160035 0.830017 0.625000 Mg\n0.649910 0.315968 0.125000 Mg\n0.665581 0.337162 0.625000 Mg\n0.649910 0.833941 0.125000 Mg\n0.665581 0.828418 0.625000 Mg\n0.337254 0.162052 0.381052 Mg\n0.337254 0.162052 0.868948 Mg\n0.337254 0.675203 0.381052 Mg\n0.337254 0.675203 0.868948 Mg\n0.828797 0.164399 0.386705 Mg\n0.828797 0.164399 0.863295 Mg\n0.845858 0.672929 0.360434 Mg\n0.845858 0.672929 0.889566 Mg\n0.191046 0.845522 0.125000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "La-Mg-Si",
"density": 2.253209565038591,
"density_atomic": 0.04279972943198835,
"volume": 373.83413896167446,
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"formula_full": "La1 Mg14 Si1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:39:10.471000Z",
"spacegroup": 38
},
{
"id": "mp-583429",
"created_at": "2022-09-04T14:48:22.838724Z",
"structure_string": "Cu1 H8 C6 N6 O2\n1.0\n3.614485 6.472710 0.000000\n-3.614485 6.472710 0.000000\n0.000000 3.028877 5.876336\nCu H C N O\n1 8 6 6 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.689964 0.939006 0.602023 H\n0.742613 0.742613 0.295587 H\n0.310036 0.060994 0.397977 H\n0.060994 0.310036 0.397977 H\n0.315722 0.315722 0.337956 H\n0.257387 0.257387 0.704413 H\n0.684278 0.684278 0.662044 H\n0.939006 0.689964 0.602023 H\n0.736535 0.427291 0.171676 C\n0.263465 0.572709 0.828324 C\n0.572709 0.263465 0.828324 C\n0.220782 0.220782 0.440968 C\n0.427291 0.736535 0.171676 C\n0.779218 0.779218 0.559032 C\n0.751613 0.143748 0.860749 N\n0.143748 0.751613 0.860749 N\n0.856252 0.248387 0.139251 N\n0.618984 0.618984 0.211372 N\n0.381016 0.381016 0.788628 N\n0.248387 0.856252 0.139251 N\n0.811445 0.811445 0.321096 O\n0.188555 0.188555 0.678904 O\n",
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{
"id": "mp-1039443",
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"structure_string": "Mg3 Cd3\n1.0\n1.561932 -2.705345 0.000000\n1.561932 2.705345 0.000000\n0.000000 0.000000 16.093345\nMg Cd\n3 3\ndirect\n0.666667 0.333333 0.667887 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.332113 Mg\n0.666667 0.333333 0.000000 Cd\n0.000000 0.000000 0.831977 Cd\n0.000000 0.000000 0.168023 Cd\n",
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{
"id": "mp-9746",
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"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n4.995527 -5.126964 0.000000\n4.995527 5.126964 0.000000\n-0.266332 0.000000 7.153329\nBa Na Ir O\n6 2 2 12\ndirect\n0.750000 0.393815 0.106185 Ba\n0.106185 0.750000 0.393815 Ba\n0.393815 0.106185 0.750000 Ba\n0.250000 0.606185 0.893815 Ba\n0.893815 0.250000 0.606185 Ba\n0.606185 0.893815 0.250000 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.448767 0.766393 0.581787 O\n0.581787 0.448767 0.766393 O\n0.766393 0.581787 0.448767 O\n0.051233 0.918213 0.733607 O\n0.733607 0.051233 0.918213 O\n0.918213 0.733607 0.051233 O\n0.551233 0.233607 0.418213 O\n0.418213 0.551233 0.233607 O\n0.233607 0.418213 0.551233 O\n0.948767 0.081787 0.266393 O\n0.081787 0.266393 0.948767 O\n0.266393 0.948767 0.081787 O\n",
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{
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"structure_string": "K4 Y4 P8 H16 O36\n1.0\n10.644510 0.000000 0.000000\n0.000000 7.837499 0.000000\n0.000000 0.527623 10.147983\nK Y P H O\n4 4 8 16 36\ndirect\n0.713461 0.752378 0.654286 K\n0.286539 0.247622 0.345714 K\n0.213461 0.247622 0.845714 K\n0.786539 0.752378 0.154286 K\n0.119656 0.748380 0.829549 Y\n0.880344 0.251620 0.170451 Y\n0.619656 0.251620 0.670451 Y\n0.380344 0.748380 0.329549 Y\n0.351972 0.962539 0.627849 P\n0.648028 0.037461 0.372151 P\n0.851972 0.037461 0.872151 P\n0.148028 0.962539 0.127849 P\n0.393209 0.601252 0.667771 P\n0.606791 0.398748 0.332229 P\n0.893209 0.398748 0.832229 P\n0.106791 0.601252 0.167771 P\n0.073035 0.421717 0.627153 H\n0.926965 0.578283 0.372847 H\n0.573035 0.578283 0.872847 H\n0.426965 0.421717 0.127153 H\n0.187888 0.455375 0.535203 H\n0.812112 0.544625 0.464797 H\n0.687888 0.544625 0.964797 H\n0.312112 0.455375 0.035203 H\n0.116980 0.848880 0.539559 H\n0.883020 0.151120 0.460441 H\n0.616980 0.151120 0.960441 H\n0.383020 0.848880 0.039559 H\n0.995399 0.725459 0.543302 H\n0.004601 0.274541 0.456698 H\n0.495399 0.274541 0.956698 H\n0.504601 0.725459 0.043302 H\n0.354366 0.571853 0.525392 O\n0.645634 0.428147 0.474608 O\n0.854366 0.428147 0.974608 O\n0.145634 0.571853 0.025392 O\n0.283000 0.583072 0.764198 O\n0.717000 0.416928 0.235802 O\n0.783000 0.416928 0.735802 O\n0.217000 0.583072 0.264198 O\n0.190627 0.934889 0.986243 O\n0.809373 0.065111 0.013757 O\n0.690627 0.065111 0.513757 O\n0.309373 0.934889 0.486243 O\n0.241768 0.954507 0.724115 O\n0.758232 0.045493 0.275885 O\n0.741768 0.045493 0.775885 O\n0.258232 0.954507 0.224115 O\n0.931590 0.877872 0.859625 O\n0.068410 0.122128 0.140375 O\n0.431590 0.122128 0.640375 O\n0.568410 0.877872 0.359625 O\n0.121952 0.369797 0.556678 O\n0.878048 0.630203 0.443322 O\n0.621952 0.630203 0.943322 O\n0.378048 0.369797 0.056678 O\n0.057089 0.785934 0.597188 O\n0.942911 0.214066 0.402812 O\n0.557089 0.214066 0.902812 O\n0.442911 0.785934 0.097188 O\n0.007818 0.501163 0.782710 O\n0.992182 0.498837 0.217290 O\n0.507818 0.498837 0.717290 O\n0.492182 0.501163 0.282710 O\n0.444292 0.799790 0.670155 O\n0.555708 0.200210 0.329845 O\n0.944292 0.200210 0.829845 O\n0.055708 0.799790 0.170155 O\n",
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{
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"structure_string": "U2 Mn8 P4\n1.0\n7.024329 0.000000 0.000000\n0.000000 7.024329 0.000000\n0.000000 0.000000 3.618675\nU Mn P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.582803 0.154647 0.500000 Mn\n0.417197 0.845353 0.500000 Mn\n0.082803 0.345353 0.000000 Mn\n0.917197 0.654647 0.000000 Mn\n0.154647 0.582803 0.500000 Mn\n0.845353 0.417197 0.500000 Mn\n0.345353 0.082803 0.000000 Mn\n0.654647 0.917197 0.000000 Mn\n0.717924 0.717924 0.500000 P\n0.282076 0.282076 0.500000 P\n0.217924 0.782076 0.000000 P\n0.782076 0.217924 0.000000 P\n",
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"elements": [
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],
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"density": 9.667105359357809,
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"formula_full": "U2 Mn8 P4",
"formula_reduced": "U(Mn2P)2",
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"updated_at": "2021-11-28T01:39:04.173000Z",
"spacegroup": 136
},
{
"id": "mp-1178355",
"created_at": "2022-09-04T14:48:10.403165Z",
"structure_string": "Er2 Te1 O2\n1.0\n-1.950731 1.950731 6.206116\n1.950731 -1.950731 6.206116\n1.950731 1.950731 -6.206116\nEr Te O\n2 1 2\ndirect\n0.663560 0.663560 0.000000 Er\n0.336440 0.336440 0.000000 Er\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"elements": [
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"formula_full": "Er2 Te1 O2",
"formula_reduced": "Er2TeO2",
"formula_anonymous": "AB2C2",
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},
{
"id": "mp-682554",
"created_at": "2022-09-04T14:48:22.869860Z",
"structure_string": "Fe1 Cu4 Re14 Mo6 S40\n1.0\n3.401455 5.922960 0.000000\n-3.401455 5.922960 0.000000\n0.000000 3.840476 27.819422\nFe Cu Re Mo S\n1 4 14 6 40\ndirect\n0.599954 0.599954 0.199791 Fe\n0.000457 0.000457 0.999855 Cu\n0.400328 0.400328 0.799995 Cu\n0.800259 0.800259 0.600048 Cu\n0.200354 0.200354 0.399936 Cu\n0.428859 0.845337 0.879172 Re\n0.678734 0.678734 0.962468 Re\n0.845337 0.428859 0.879172 Re\n0.828755 0.245299 0.679297 Re\n0.078691 0.078691 0.762534 Re\n0.245299 0.828755 0.679297 Re\n0.228894 0.645268 0.479292 Re\n0.645268 0.228894 0.479292 Re\n0.478693 0.478693 0.562563 Re\n0.629982 0.044514 0.279630 Re\n0.044514 0.629982 0.279630 Re\n0.878665 0.878665 0.362673 Re\n0.029260 0.445397 0.078725 Re\n0.445397 0.029260 0.078725 Re\n0.844512 0.844512 0.879301 Mo\n0.244453 0.244453 0.679449 Mo\n0.644407 0.644407 0.479422 Mo\n0.043815 0.043815 0.279669 Mo\n0.279251 0.279251 0.161406 Mo\n0.444455 0.444455 0.078911 Mo\n0.511400 0.511400 0.926916 S\n0.725605 0.725605 0.818912 S\n0.508776 0.050822 0.927286 S\n0.911431 0.911431 0.726974 S\n0.752664 0.213830 0.826521 S\n0.050822 0.508776 0.927286 S\n0.029364 0.029364 0.918782 S\n0.125547 0.125547 0.619089 S\n0.213830 0.752664 0.826521 S\n0.908769 0.450744 0.727345 S\n0.210008 0.210008 0.827058 S\n0.311530 0.311530 0.526987 S\n0.152809 0.613676 0.626654 S\n0.450744 0.908769 0.727345 S\n0.429322 0.429322 0.718909 S\n0.525514 0.525514 0.419091 S\n0.308855 0.850514 0.527365 S\n0.613676 0.152809 0.626654 S\n0.609830 0.609830 0.627214 S\n0.711377 0.711377 0.327182 S\n0.552653 0.013804 0.426626 S\n0.850514 0.308855 0.527365 S\n0.829326 0.829326 0.518912 S\n0.925313 0.925313 0.219080 S\n0.708873 0.250432 0.327552 S\n0.013804 0.552653 0.426626 S\n0.009952 0.009952 0.427194 S\n0.110844 0.110844 0.126012 S\n0.949935 0.415135 0.227638 S\n0.250432 0.708873 0.327552 S\n0.229407 0.229407 0.318452 S\n0.325500 0.325500 0.018703 S\n0.108399 0.652562 0.126509 S\n0.415135 0.949935 0.227638 S\n0.410179 0.410179 0.228460 S\n0.353008 0.813597 0.026588 S\n0.652562 0.108399 0.126509 S\n0.630291 0.630291 0.118509 S\n0.813597 0.353008 0.026588 S\n0.809807 0.809807 0.027143 S\n",
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"elements": [
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],
"chemical_system": "Cu-Fe-Mo-Re-S",
"density": 7.073853062483475,
"density_atomic": 0.05798714530226939,
"volume": 1120.9380917300675,
"volume_molar": 10.38530303329886,
"formula_full": "Fe1 Cu4 Re14 Mo6 S40",
"formula_reduced": "FeCu4Re14(Mo3S20)2",
"formula_anonymous": "AB4C6D14E40",
"energy": -487.10896072,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:39:11.422000Z",
"spacegroup": 8
}
]
}