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{
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"results": [
{
"id": "mp-1222927",
"created_at": "2022-09-04T14:44:50.255063Z",
"structure_string": "La1 Mn8 Bi3 O20\n1.0\n5.866151 0.000000 0.000000\n0.000000 7.669466 0.000000\n0.000000 0.012369 8.677567\nLa Mn Bi O\n1 8 3 20\ndirect\n0.000000 0.357335 0.667536 La\n0.500000 0.090775 0.848395 Mn\n0.500000 0.905798 0.150470 Mn\n0.500000 0.596902 0.649249 Mn\n0.500000 0.407014 0.349067 Mn\n0.741641 0.499880 0.001213 Mn\n0.258024 0.999419 0.500555 Mn\n0.258359 0.499880 0.001213 Mn\n0.741976 0.999419 0.500555 Mn\n0.000000 0.659738 0.332225 Bi\n0.000000 0.848082 0.834632 Bi\n0.000000 0.154823 0.166690 Bi\n0.500000 0.354156 0.927417 O\n0.500000 0.645652 0.072194 O\n0.500000 0.852440 0.570808 O\n0.500000 0.145636 0.427865 O\n0.717163 0.501119 0.499607 O\n0.282080 0.999670 0.000522 O\n0.282837 0.501119 0.499607 O\n0.717920 0.999670 0.000522 O\n0.000000 0.345771 0.946872 O\n0.000000 0.655657 0.056063 O\n0.000000 0.843605 0.556290 O\n0.000000 0.152281 0.441753 O\n0.747608 0.106293 0.702187 O\n0.749833 0.887728 0.297943 O\n0.248025 0.609911 0.797278 O\n0.250908 0.388146 0.201932 O\n0.250167 0.887728 0.297943 O\n0.252392 0.106293 0.702187 O\n0.749092 0.388146 0.201932 O\n0.751975 0.609911 0.797278 O\n",
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"formula_full": "La1 Mn8 Bi3 O20",
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"spacegroup": 6
},
{
"id": "mp-1247611",
"created_at": "2022-09-04T14:44:49.460707Z",
"structure_string": "Ca8 Mn8 O20\n1.0\n7.856670 -0.005186 0.157148\n-0.005186 7.856670 0.157148\n0.157197 0.157197 7.662554\nCa Mn O\n8 8 20\ndirect\n0.251814 0.251814 0.245478 Ca\n0.268239 0.268239 0.682200 Ca\n0.251286 0.730689 0.252117 Ca\n0.248371 0.722874 0.698559 Ca\n0.730689 0.251286 0.252117 Ca\n0.722874 0.248371 0.698559 Ca\n0.741403 0.741403 0.270404 Ca\n0.726116 0.726116 0.739419 Ca\n0.019241 0.019241 0.995258 Mn\n0.001740 0.001740 0.527268 Mn\n0.999768 0.487897 0.004340 Mn\n0.000118 0.508999 0.489303 Mn\n0.487897 0.999768 0.004340 Mn\n0.508999 0.000118 0.489303 Mn\n0.498588 0.498588 0.991043 Mn\n0.502490 0.502490 0.488036 Mn\n0.930191 0.930191 0.800879 O\n0.988316 0.578664 0.230582 O\n0.027792 0.509069 0.751886 O\n0.578664 0.988316 0.230582 O\n0.509069 0.027792 0.751886 O\n0.483483 0.483483 0.741045 O\n0.230473 0.983757 0.088775 O\n0.253496 0.008386 0.513298 O\n0.253080 0.502485 0.039708 O\n0.261355 0.499330 0.459748 O\n0.761375 0.016652 0.489753 O\n0.747589 0.510017 0.004014 O\n0.744963 0.499894 0.487403 O\n0.983757 0.230473 0.088775 O\n0.008386 0.253496 0.513298 O\n0.016652 0.761375 0.489753 O\n0.502485 0.253080 0.039708 O\n0.499330 0.261355 0.459748 O\n0.510017 0.747589 0.004014 O\n0.499894 0.744963 0.487403 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 3.7951247398566124,
"density_atomic": 0.076174377559713,
"volume": 472.59985776424156,
"volume_molar": 7.905730185034005,
"formula_full": "Ca8 Mn8 O20",
"formula_reduced": "Ca2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -277.3051464,
"energy_per_atom": -7.702920733333333,
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"energy_uncorrected": -250.2211464,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:47.101000Z",
"spacegroup": 8
},
{
"id": "mp-1173896",
"created_at": "2022-09-04T14:44:49.517478Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n1.438690 4.936492 0.000000\n-1.438690 4.936492 0.000000\n0.000000 1.374091 10.497663\nLi Mn Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.001594 0.001594 0.244825 Li\n0.500000 0.500000 0.500000 Li\n0.998406 0.998406 0.755175 Li\n0.253761 0.253761 0.369366 Mn\n0.746239 0.746239 0.630634 Mn\n0.244161 0.244161 0.880664 Co\n0.755839 0.755839 0.119336 Co\n0.627495 0.627495 0.819526 O\n0.135772 0.135772 0.060783 O\n0.640506 0.640506 0.311406 O\n0.134362 0.134362 0.569915 O\n0.372505 0.372505 0.180474 O\n0.865638 0.865638 0.430085 O\n0.359494 0.359494 0.688594 O\n0.864228 0.864228 0.939217 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.270788684195014,
"density_atomic": 0.10730295886610183,
"volume": 149.1105200553288,
"volume_molar": 5.612278378562457,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -110.0088317,
"energy_per_atom": -6.87555198125,
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"updated_at": "2021-11-28T01:36:39.225000Z",
"spacegroup": 12
},
{
"id": "mp-764476",
"created_at": "2022-09-04T14:44:49.679276Z",
"structure_string": "Li4 Fe7 O2 F14\n1.0\n-4.344565 4.359713 -0.093977\n4.432820 -0.007236 4.433540\n4.410735 8.880651 -4.426880\nLi Fe O F\n4 7 2 14\ndirect\n0.846318 0.196080 0.444840 Li\n0.135063 0.316543 0.057042 Li\n0.853947 0.673725 0.947596 Li\n0.144122 0.812759 0.558088 Li\n0.521266 0.006167 0.990730 Fe\n0.522697 0.271844 0.252094 Fe\n0.513958 0.742311 0.242601 Fe\n0.489194 0.483747 0.502978 Fe\n0.492073 0.248130 0.749617 Fe\n0.978270 0.729516 0.252324 Fe\n0.505145 0.752887 0.748414 Fe\n0.728640 0.396699 0.376024 O\n0.741166 0.629611 0.137736 O\n0.743826 0.124519 0.120875 F\n0.713917 0.100561 0.637321 F\n0.269950 0.104281 0.129269 F\n0.745519 0.620959 0.629962 F\n0.272489 0.124323 0.629182 F\n0.258276 0.641232 0.122176 F\n0.240869 0.377574 0.378729 F\n0.743269 0.875888 0.375667 F\n0.705507 0.356801 0.875885 F\n0.722961 0.865224 0.881346 F\n0.293034 0.635911 0.613042 F\n0.284112 0.406845 0.867603 F\n0.273711 0.875156 0.353602 F\n0.260700 0.880704 0.875257 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.52056509818955,
"density_atomic": 0.07987606120967554,
"volume": 338.0236780720159,
"volume_molar": 7.539356183565205,
"formula_full": "Li4 Fe7 O2 F14",
"formula_reduced": "Li4Fe7(OF7)2",
"formula_anonymous": "A2B4C7D14",
"energy": -171.89064724000002,
"energy_per_atom": -6.366320268148149,
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"updated_at": "2021-11-28T01:36:44.527000Z",
"spacegroup": 1
},
{
"id": "mp-1044356",
"created_at": "2022-09-04T14:44:49.730291Z",
"structure_string": "Mg4 Bi4 W4 O20\n1.0\n11.887232 0.000000 0.000000\n0.000000 5.433027 0.000000\n0.000000 3.404245 7.754582\nMg Bi W O\n4 4 4 20\ndirect\n0.079791 0.564853 0.826701 Mg\n0.920209 0.435147 0.173299 Mg\n0.579791 0.435147 0.673299 Mg\n0.420209 0.564853 0.326701 Mg\n0.897004 0.055319 0.845672 Bi\n0.102996 0.944681 0.154328 Bi\n0.602996 0.055319 0.345672 Bi\n0.397004 0.944681 0.654328 Bi\n0.361925 0.210786 0.023656 W\n0.638075 0.789214 0.976344 W\n0.861925 0.789214 0.476344 W\n0.138075 0.210786 0.523656 W\n0.934371 0.776572 0.675578 O\n0.072139 0.346808 0.668103 O\n0.813175 0.144145 0.338287 O\n0.471124 0.757614 0.486534 O\n0.704188 0.696446 0.521958 O\n0.795812 0.696446 0.021958 O\n0.427861 0.346808 0.168103 O\n0.572139 0.653192 0.831897 O\n0.528876 0.242386 0.513466 O\n0.434371 0.223428 0.824422 O\n0.295812 0.303554 0.478042 O\n0.065629 0.223428 0.324422 O\n0.565629 0.776572 0.175578 O\n0.204188 0.303554 0.978042 O\n0.971124 0.242386 0.013466 O\n0.028876 0.757614 0.986534 O\n0.186825 0.855855 0.661713 O\n0.927861 0.653192 0.331897 O\n0.313175 0.855855 0.161713 O\n0.686825 0.144145 0.838287 O\n",
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"elements": [
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],
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"density": 6.593126774169444,
"density_atomic": 0.06389531028381619,
"volume": 500.8192284826444,
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"formula_full": "Mg4 Bi4 W4 O20",
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"spacegroup": 14
},
{
"id": "mp-1212572",
"created_at": "2022-09-04T14:44:49.938240Z",
"structure_string": "Gd4 W4 C8\n1.0\n3.421530 0.000000 0.000000\n0.000000 5.759916 0.000000\n0.000000 0.000000 10.847435\nGd W C\n4 4 8\ndirect\n0.250000 0.584494 0.862895 Gd\n0.750000 0.415506 0.137105 Gd\n0.750000 0.915506 0.362895 Gd\n0.250000 0.084494 0.637105 Gd\n0.250000 0.906804 0.110253 W\n0.750000 0.093196 0.889747 W\n0.750000 0.593196 0.610253 W\n0.250000 0.406804 0.389747 W\n0.250000 0.661242 0.247494 C\n0.750000 0.338758 0.752506 C\n0.750000 0.838758 0.747494 C\n0.250000 0.161242 0.252506 C\n0.250000 0.717854 0.518201 C\n0.750000 0.282146 0.481799 C\n0.750000 0.782146 0.018201 C\n0.250000 0.217854 0.981799 C\n",
"nsites": 16,
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"elements": [
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],
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"density": 11.344122914738966,
"density_atomic": 0.0748439024526849,
"volume": 213.77827018192886,
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"formula_full": "Gd4 W4 C8",
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"energy": -185.81635145,
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"spacegroup": 62
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{
"id": "mp-23409",
"created_at": "2022-09-04T14:44:49.499361Z",
"structure_string": "Pr24 C12 I34\n1.0\n6.366161 10.189374 0.000000\n-6.366161 10.189374 0.000000\n0.000000 0.300361 19.501521\nPr C I\n24 12 34\ndirect\n0.710891 0.296333 0.020600 Pr\n0.703667 0.289109 0.479400 Pr\n0.289109 0.703667 0.979400 Pr\n0.296333 0.710891 0.520600 Pr\n0.534154 0.548423 0.128031 Pr\n0.451577 0.465846 0.371969 Pr\n0.465846 0.451577 0.871969 Pr\n0.548423 0.534154 0.628031 Pr\n0.899038 0.424052 0.116925 Pr\n0.575948 0.100962 0.383075 Pr\n0.100962 0.575948 0.883075 Pr\n0.424052 0.899038 0.616925 Pr\n0.641438 0.641111 0.949790 Pr\n0.358889 0.358562 0.550210 Pr\n0.358562 0.358889 0.050210 Pr\n0.641111 0.641438 0.449790 Pr\n0.020178 0.076539 0.152232 Pr\n0.923461 0.979822 0.347768 Pr\n0.979822 0.923461 0.847768 Pr\n0.076539 0.020178 0.652232 Pr\n0.808327 0.338168 0.288876 Pr\n0.661832 0.191673 0.211124 Pr\n0.191673 0.661832 0.711124 Pr\n0.338168 0.808327 0.788876 Pr\n0.720967 0.365801 0.149767 C\n0.634199 0.279033 0.350233 C\n0.279033 0.634199 0.850233 C\n0.365801 0.720967 0.649767 C\n0.831324 0.256840 0.152860 C\n0.743160 0.168676 0.347140 C\n0.168676 0.743160 0.847140 C\n0.256840 0.831324 0.652860 C\n0.532826 0.531884 0.988452 C\n0.468116 0.467174 0.511548 C\n0.467174 0.468116 0.011548 C\n0.531884 0.532826 0.488452 C\n0.180323 0.212224 0.101034 I\n0.787776 0.819677 0.398966 I\n0.819677 0.787776 0.898966 I\n0.212224 0.180323 0.601034 I\n0.282730 0.806262 0.137688 I\n0.193738 0.717270 0.362312 I\n0.717270 0.193738 0.862312 I\n0.806262 0.282730 0.637688 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.895226 0.396875 0.440074 I\n0.603125 0.104774 0.059926 I\n0.104774 0.603125 0.559926 I\n0.396875 0.895226 0.940074 I\n0.398214 0.904897 0.451081 I\n0.095103 0.601786 0.048919 I\n0.601786 0.095103 0.548919 I\n0.904897 0.398214 0.951081 I\n0.966254 0.498203 0.254170 I\n0.501797 0.033746 0.245830 I\n0.033746 0.501797 0.745830 I\n0.498203 0.966254 0.754170 I\n0.093178 0.112386 0.303143 I\n0.887614 0.906822 0.196857 I\n0.906822 0.887614 0.696857 I\n0.112386 0.093178 0.803143 I\n0.689779 0.708593 0.100237 I\n0.291407 0.310221 0.399763 I\n0.310221 0.291407 0.899763 I\n0.708593 0.689779 0.600237 I\n0.576542 0.625563 0.291986 I\n0.374437 0.423458 0.208014 I\n0.423458 0.374437 0.708014 I\n0.625563 0.576542 0.791986 I\n",
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"formula_full": "Pr24 C12 I34",
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{
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"structure_string": "K3 Nb1 F6\n1.0\n0.000000 4.613801 4.613801\n4.613801 0.000000 4.613801\n4.613801 4.613801 0.000000\nK Nb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nb\n0.771982 0.228018 0.228018 F\n0.228018 0.228018 0.771982 F\n0.228018 0.771982 0.771982 F\n0.228018 0.771982 0.228018 F\n0.771982 0.228018 0.771982 F\n0.771982 0.771982 0.228018 F\n",
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{
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"structure_string": "Sr4 Y2 Al2 Fe4 O14\n1.0\n-2.799800 2.929988 11.054439\n2.799800 -2.929988 11.054439\n2.799801 2.929988 -11.054439\nSr Y Al Fe O\n4 2 2 4 14\ndirect\n0.815074 0.834321 0.960723 Sr\n0.184926 0.145649 0.019246 Sr\n0.626403 0.645649 0.960723 Sr\n0.373597 0.334321 0.019246 Sr\n0.500000 0.496893 0.996893 Y\n0.000000 0.996893 0.996893 Y\n0.171155 0.753043 0.424198 Al\n0.828845 0.253043 0.581888 Al\n0.924549 0.405566 0.494497 Fe\n0.075451 0.569948 0.481017 Fe\n0.588931 0.069948 0.494497 Fe\n0.411069 0.905566 0.481017 Fe\n0.920623 0.562518 0.983141 O\n0.079377 0.062518 0.641895 O\n0.736802 0.698341 0.564214 O\n0.263198 0.827413 0.961540 O\n0.365873 0.327413 0.564214 O\n0.634127 0.198341 0.961540 O\n0.126339 0.122755 0.391845 O\n0.873661 0.265506 0.996416 O\n0.769090 0.765506 0.391845 O\n0.230910 0.622755 0.996416 O\n0.382239 0.768078 0.512211 O\n0.617761 0.129971 0.385838 O\n0.244133 0.629971 0.512211 O\n0.755867 0.268078 0.385838 O\n",
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],
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"formula_full": "Sr4 Y2 Al2 Fe4 O14",
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"updated_at": "2021-11-28T01:36:40.278000Z",
"spacegroup": 46
},
{
"id": "mp-1445388",
"created_at": "2022-09-04T14:44:50.068402Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.032697 0.000000 0.000000\n1.472656 8.237141 0.000000\n1.516616 0.319564 8.307341\nMg Mn O\n4 4 8\ndirect\n0.156026 0.905840 0.238552 Mg\n0.843974 0.094160 0.761448 Mg\n0.434354 0.261412 0.106150 Mg\n0.565646 0.738588 0.893850 Mg\n0.901427 0.779558 0.584739 Mn\n0.340047 0.582282 0.234159 Mn\n0.659953 0.417718 0.765841 Mn\n0.098573 0.220442 0.415261 Mn\n0.674554 0.263051 0.575085 O\n0.094828 0.608263 0.801137 O\n0.905172 0.391737 0.198863 O\n0.325446 0.736949 0.424915 O\n0.410817 0.924986 0.733952 O\n0.675110 0.761586 0.124837 O\n0.589183 0.075014 0.266048 O\n0.324890 0.238414 0.875163 O\n",
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"elements": [
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],
"chemical_system": "Mg-Mn-O",
"density": 3.560489525671051,
"density_atomic": 0.07709965294267286,
"volume": 207.52363194029857,
"volume_molar": 7.810853266068187,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
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"updated_at": "2021-11-28T01:36:45.344000Z",
"spacegroup": 2
},
{
"id": "mp-1227359",
"created_at": "2022-09-04T14:44:50.307427Z",
"structure_string": "Be8 Al2 Cr2\n1.0\n-2.165444 -3.751595 0.000192\n-4.330887 0.000000 0.000000\n0.000000 0.000357 -7.001489\nBe Al Cr\n8 2 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.831493 0.337048 0.758494 Be\n0.337060 0.831470 0.758508 Be\n0.831493 0.831459 0.758494 Be\n0.168507 0.662952 0.241506 Be\n0.662940 0.168530 0.241492 Be\n0.168507 0.168541 0.241506 Be\n0.333320 0.333340 0.576076 Al\n0.666680 0.666660 0.423924 Al\n0.666411 0.666795 0.052290 Cr\n0.333589 0.333205 0.947710 Cr\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Be-Cr",
"density": 3.3580973680343624,
"density_atomic": 0.1054867799835924,
"volume": 113.75833068244665,
"volume_molar": 5.708905666602671,
"formula_full": "Be8 Al2 Cr2",
"formula_reduced": "Be4AlCr",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:41.231000Z",
"spacegroup": 164
},
{
"id": "mp-770671",
"created_at": "2022-09-04T14:44:49.679561Z",
"structure_string": "Li4 Cr5 Sn3 O16\n1.0\n3.046922 5.261032 0.000000\n-3.046922 5.261032 0.000000\n0.000000 0.064014 9.603228\nLi Cr Sn O\n4 5 3 16\ndirect\n0.670470 0.670470 0.887962 Li\n0.986887 0.986887 0.991996 Li\n0.993686 0.993686 0.501673 Li\n0.334623 0.334623 0.396290 Li\n0.669320 0.669320 0.489074 Cr\n0.830432 0.830432 0.214955 Cr\n0.338465 0.338465 0.982815 Cr\n0.661160 0.169798 0.711073 Cr\n0.169798 0.661160 0.711073 Cr\n0.831604 0.338464 0.213188 Sn\n0.338464 0.831604 0.213188 Sn\n0.170091 0.170091 0.713831 Sn\n0.829267 0.327777 0.598503 O\n0.520524 0.520524 0.350020 O\n0.671807 0.671807 0.097545 O\n0.995225 0.995225 0.316795 O\n0.994608 0.994608 0.807976 O\n0.327777 0.829267 0.598503 O\n0.961249 0.525008 0.344995 O\n0.525008 0.961249 0.344995 O\n0.163538 0.163538 0.093067 O\n0.833596 0.833596 0.608952 O\n0.488730 0.043148 0.843054 O\n0.043148 0.488730 0.843054 O\n0.338419 0.338419 0.601731 O\n0.672111 0.162568 0.099117 O\n0.478639 0.478639 0.833241 O\n0.162568 0.672111 0.099117 O\n",
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],
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"volume": 307.87860893922726,
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"formula_full": "Li4 Cr5 Sn3 O16",
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"formula_anonymous": "A3B4C5D16",
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]
}