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{
"id": "mp-1202399",
"created_at": "2022-09-04T14:42:25.403411Z",
"structure_string": "Tm10 Si20 Ir8\n1.0\n12.579405 0.000000 0.000000\n0.000000 12.579405 0.000000\n0.000000 0.000000 4.231212\nTm Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Tm\n0.675425 0.175425 0.500000 Tm\n0.324575 0.824575 0.500000 Tm\n0.175425 0.324575 0.500000 Tm\n0.824575 0.675425 0.500000 Tm\n0.884082 0.384082 0.500000 Tm\n0.115918 0.615918 0.500000 Tm\n0.384082 0.115918 0.500000 Tm\n0.615918 0.884082 0.500000 Tm\n0.565607 0.065607 0.000000 Si\n0.434393 0.934393 0.000000 Si\n0.065607 0.434393 0.000000 Si\n0.934393 0.565607 0.000000 Si\n0.664079 0.700806 0.000000 Si\n0.335921 0.299194 0.000000 Si\n0.164079 0.799194 0.000000 Si\n0.835921 0.200806 0.000000 Si\n0.299194 0.664079 0.000000 Si\n0.700806 0.335921 0.000000 Si\n0.200806 0.164079 0.000000 Si\n0.799194 0.835921 0.000000 Si\n0.655543 0.503724 0.500000 Si\n0.344457 0.496276 0.500000 Si\n0.155543 0.996276 0.500000 Si\n0.844457 0.003724 0.500000 Si\n0.496276 0.655543 0.500000 Si\n0.503724 0.344457 0.500000 Si\n0.003724 0.155543 0.500000 Si\n0.996276 0.844457 0.500000 Si\n0.745934 0.520555 0.000000 Ir\n0.254066 0.479445 0.000000 Ir\n0.245934 0.979445 0.000000 Ir\n0.754066 0.020555 0.000000 Ir\n0.479445 0.745934 0.000000 Ir\n0.520555 0.254066 0.000000 Ir\n0.020555 0.245934 0.000000 Ir\n0.979445 0.754066 0.000000 Ir\n",
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{
"id": "mp-1223219",
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"structure_string": "La4 Cu4 Pb4 S12\n1.0\n4.158476 0.000000 0.000000\n0.000000 8.114252 0.000000\n0.000000 0.000000 16.040678\nLa Cu Pb S\n4 4 4 12\ndirect\n0.250000 0.249305 0.961406 La\n0.250000 0.749305 0.538594 La\n0.750000 0.750695 0.038594 La\n0.750000 0.250695 0.461406 La\n0.250000 0.123108 0.632616 Cu\n0.250000 0.623108 0.867384 Cu\n0.750000 0.876892 0.367384 Cu\n0.750000 0.376892 0.132616 Cu\n0.250000 0.088236 0.220882 Pb\n0.250000 0.588236 0.279118 Pb\n0.750000 0.911764 0.779118 Pb\n0.750000 0.411764 0.720882 Pb\n0.250000 0.180785 0.778999 S\n0.250000 0.680785 0.721001 S\n0.750000 0.819215 0.221001 S\n0.750000 0.319215 0.278999 S\n0.250000 0.377396 0.564302 S\n0.250000 0.877396 0.935698 S\n0.750000 0.622604 0.435698 S\n0.750000 0.122604 0.064302 S\n0.250000 0.010777 0.402180 S\n0.250000 0.510777 0.097820 S\n0.750000 0.989223 0.597820 S\n0.750000 0.489223 0.902180 S\n",
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"formula_full": "La4 Cu4 Pb4 S12",
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},
{
"id": "mp-861553",
"created_at": "2022-09-04T14:42:25.406636Z",
"structure_string": "Li6 Mn3 Cr2 Fe3 O16\n1.0\n5.864488 0.000000 0.000000\n2.889993 5.110706 0.000000\n0.133667 0.036324 9.559814\nLi Mn Cr Fe O\n6 3 2 3 16\ndirect\n0.345150 0.831314 0.943218 Li\n0.834547 0.343418 0.942540 Li\n0.828511 0.827886 0.944773 Li\n0.174811 0.173636 0.441150 Li\n0.175518 0.655347 0.444324 Li\n0.654353 0.173893 0.445478 Li\n0.830919 0.830920 0.214822 Mn\n0.171229 0.662827 0.714586 Mn\n0.663251 0.167092 0.714206 Mn\n0.660192 0.669243 0.488241 Cr\n0.334433 0.330712 0.987461 Cr\n0.333617 0.830961 0.212467 Fe\n0.830874 0.333575 0.212683 Fe\n0.164980 0.168451 0.711319 Fe\n0.316192 0.835028 0.595395 O\n0.517473 0.517246 0.346034 O\n0.674022 0.673196 0.098783 O\n0.833765 0.321692 0.595296 O\n0.524411 0.965061 0.341514 O\n0.964749 0.526373 0.343323 O\n0.159864 0.159508 0.092161 O\n0.823150 0.851357 0.598850 O\n0.041770 0.488963 0.842336 O\n0.153499 0.677683 0.097220 O\n0.993043 0.992681 0.323955 O\n0.488179 0.036438 0.842498 O\n0.980739 0.016182 0.824603 O\n0.352076 0.317379 0.597143 O\n0.499470 0.473459 0.844795 O\n0.677347 0.151085 0.099547 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.253745871251265,
"density_atomic": 0.10470340658002326,
"volume": 286.5236287901621,
"volume_molar": 5.751618745467816,
"formula_full": "Li6 Mn3 Cr2 Fe3 O16",
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"energy": -223.58418599,
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"spacegroup": 1
},
{
"id": "mp-1040252",
"created_at": "2022-09-04T14:42:25.409412Z",
"structure_string": "Cs1 Rb1 Mg30 O31\n1.0\n8.668776 0.000000 0.000000\n0.000000 8.748099 0.000000\n0.000000 0.000000 8.803810\nCs Rb Mg O\n1 1 30 31\ndirect\n0.008566 0.000000 0.500000 Cs\n0.862952 0.500000 0.500000 Rb\n0.010711 0.500000 0.000000 Mg\n0.009324 0.000000 0.000000 Mg\n0.486572 0.500000 0.500000 Mg\n0.500889 0.000000 0.500000 Mg\n0.493710 0.500000 0.000000 Mg\n0.499498 0.000000 0.000000 Mg\n0.003380 0.256592 0.245904 Mg\n0.003380 0.743408 0.245904 Mg\n0.003380 0.256592 0.754096 Mg\n0.003380 0.743408 0.754096 Mg\n0.501773 0.252537 0.250957 Mg\n0.501773 0.747463 0.250957 Mg\n0.501773 0.252537 0.749043 Mg\n0.501773 0.747463 0.749043 Mg\n0.746269 0.218665 0.500000 Mg\n0.746269 0.781335 0.500000 Mg\n0.753154 0.244401 0.000000 Mg\n0.753154 0.755599 0.000000 Mg\n0.247207 0.262823 0.500000 Mg\n0.247207 0.737177 0.500000 Mg\n0.252571 0.251141 0.000000 Mg\n0.252571 0.748859 0.000000 Mg\n0.749346 0.500000 0.215945 Mg\n0.750286 0.000000 0.236996 Mg\n0.749346 0.500000 0.784055 Mg\n0.750286 0.000000 0.763004 Mg\n0.239811 0.500000 0.258451 Mg\n0.258521 0.000000 0.246912 Mg\n0.239811 0.500000 0.741549 Mg\n0.258521 0.000000 0.753088 Mg\n0.716029 0.000000 0.500000 O\n0.741441 0.500000 0.000000 O\n0.741709 0.000000 0.000000 O\n0.265190 0.500000 0.500000 O\n0.289253 0.000000 0.500000 O\n0.256268 0.500000 0.000000 O\n0.259316 0.000000 0.000000 O\n0.752875 0.254022 0.254834 O\n0.752875 0.745978 0.254834 O\n0.752875 0.254022 0.745166 O\n0.752875 0.745978 0.745166 O\n0.253326 0.251532 0.250593 O\n0.253326 0.748468 0.250593 O\n0.253326 0.251532 0.749407 O\n0.253326 0.748468 0.749407 O\n0.007945 0.281977 0.500000 O\n0.007945 0.718023 0.500000 O\n0.001062 0.254803 0.000000 O\n0.001062 0.745197 0.000000 O\n0.513730 0.264254 0.500000 O\n0.513730 0.735746 0.500000 O\n0.503627 0.253379 0.000000 O\n0.503627 0.746621 0.000000 O\n0.995213 0.500000 0.227282 O\n0.996406 0.000000 0.214528 O\n0.995213 0.500000 0.772718 O\n0.996406 0.000000 0.785472 O\n0.511638 0.500000 0.253855 O\n0.504789 0.000000 0.243514 O\n0.511638 0.500000 0.746145 O\n0.504789 0.000000 0.756486 O\n",
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],
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"formula_full": "Cs1 Rb1 Mg30 O31",
"formula_reduced": "CsRbMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -376.49578098,
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"updated_at": "2021-11-28T01:35:43.793000Z",
"spacegroup": 25
},
{
"id": "mp-1210457",
"created_at": "2022-09-04T14:42:25.482727Z",
"structure_string": "Na2 Ce2 Ag2 Te8\n1.0\n4.456437 0.000000 0.000000\n0.000000 4.456437 0.000000\n0.000000 0.000000 20.410357\nNa Ce Ag Te\n2 2 2 8\ndirect\n0.000000 0.500000 0.137130 Na\n0.500000 0.000000 0.862870 Na\n0.000000 0.500000 0.604221 Ce\n0.500000 0.000000 0.395779 Ce\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.277384 Te\n0.500000 0.500000 0.722616 Te\n0.000000 0.500000 0.441542 Te\n0.500000 0.000000 0.558458 Te\n0.000000 0.000000 0.722616 Te\n0.500000 0.500000 0.277384 Te\n0.000000 0.500000 0.909022 Te\n0.500000 0.000000 0.090978 Te\n",
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],
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"formula_full": "Na2 Ce2 Ag2 Te8",
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{
"id": "mp-774390",
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"structure_string": "Mn12 Sb4 O32\n1.0\n8.410741 0.000000 0.000000\n0.000000 8.410741 0.000000\n0.000000 0.000000 8.711049\nMn Sb O\n12 4 32\ndirect\n0.363843 0.636157 0.250000 Mn\n0.379243 0.882176 0.501436 Mn\n0.382176 0.120757 0.751436 Mn\n0.617824 0.879243 0.251436 Mn\n0.620757 0.117824 0.001436 Mn\n0.636157 0.363843 0.750000 Mn\n0.863843 0.863843 0.000000 Mn\n0.879243 0.617824 0.748564 Mn\n0.882176 0.379243 0.498564 Mn\n0.117824 0.620757 0.998564 Mn\n0.120757 0.382176 0.248564 Mn\n0.136157 0.136157 0.500000 Mn\n0.374725 0.374725 0.000000 Sb\n0.625275 0.625275 0.500000 Sb\n0.874725 0.125275 0.250000 Sb\n0.125275 0.874725 0.750000 Sb\n0.347484 0.610284 0.996282 O\n0.351683 0.396772 0.232976 O\n0.368001 0.113966 0.528670 O\n0.389716 0.652516 0.503718 O\n0.368890 0.889286 0.730303 O\n0.386034 0.868001 0.278670 O\n0.389286 0.131110 0.980303 O\n0.396772 0.351683 0.767024 O\n0.603228 0.648317 0.267024 O\n0.610714 0.868890 0.480303 O\n0.613966 0.131999 0.778670 O\n0.631110 0.110714 0.230303 O\n0.610284 0.347484 0.003718 O\n0.631999 0.886034 0.028670 O\n0.648317 0.603228 0.732976 O\n0.652516 0.389716 0.496282 O\n0.847484 0.889716 0.253718 O\n0.851683 0.103228 0.017024 O\n0.868001 0.386034 0.721330 O\n0.889716 0.847484 0.746282 O\n0.868890 0.610714 0.519697 O\n0.886034 0.631999 0.971330 O\n0.889286 0.368890 0.269697 O\n0.896772 0.148317 0.482976 O\n0.103228 0.851683 0.982976 O\n0.110714 0.631110 0.769697 O\n0.113966 0.368001 0.471330 O\n0.131110 0.389286 0.019697 O\n0.110284 0.152516 0.246282 O\n0.131999 0.613966 0.221330 O\n0.148317 0.896772 0.517024 O\n0.152516 0.110284 0.753718 O\n",
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"formula_full": "Mn12 Sb4 O32",
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{
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"structure_string": "Mg2 Sn6\n1.0\n3.301534 -5.718424 0.000000\n3.301534 5.718424 0.000000\n0.000000 0.000000 5.554118\nMg Sn\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.168155 0.336310 0.250000 Sn\n0.663690 0.831845 0.250000 Sn\n0.168155 0.831845 0.250000 Sn\n0.831845 0.168155 0.750000 Sn\n0.336310 0.168155 0.750000 Sn\n0.831845 0.663690 0.750000 Sn\n",
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{
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"structure_string": "Tb5 Sn18 Rh6\n1.0\n0.000000 7.012974 7.012974\n7.012974 0.000000 7.012974\n7.012974 7.012974 0.000000\nTb Sn Rh\n5 18 6\ndirect\n0.869718 0.869718 0.390847 Tb\n0.869718 0.390847 0.869718 Tb\n0.390847 0.869718 0.869718 Tb\n0.869718 0.869718 0.869718 Tb\n0.500000 0.500000 0.500000 Tb\n0.088018 0.088018 0.735947 Sn\n0.088018 0.735947 0.088018 Sn\n0.735947 0.088018 0.088018 Sn\n0.088018 0.088018 0.088018 Sn\n0.250000 0.250000 0.250000 Sn\n0.491759 0.857914 0.158567 Sn\n0.491759 0.491759 0.158567 Sn\n0.857914 0.491759 0.158567 Sn\n0.491759 0.158567 0.857914 Sn\n0.857914 0.158567 0.491759 Sn\n0.491759 0.158567 0.491759 Sn\n0.158567 0.491759 0.491759 Sn\n0.158567 0.857914 0.491759 Sn\n0.158567 0.491759 0.857914 Sn\n0.857914 0.491759 0.491759 Sn\n0.491759 0.491759 0.857914 Sn\n0.491759 0.857914 0.491759 Sn\n0.750000 0.750000 0.750000 Sn\n0.753584 0.753584 0.246416 Rh\n0.246416 0.753584 0.246416 Rh\n0.753584 0.246416 0.246416 Rh\n0.246416 0.246416 0.753584 Rh\n0.753584 0.246416 0.753584 Rh\n0.246416 0.753584 0.753584 Rh\n",
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{
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}