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{
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{
"id": "mp-27380",
"created_at": "2022-09-04T14:39:06.212919Z",
"structure_string": "Fe2 Mo6 S8\n1.0\n6.491000 0.000000 0.000000\n-0.671425 6.478985 0.000000\n-0.148605 -0.859534 6.469550\nFe Mo S\n2 6 8\ndirect\n0.997102 0.147676 0.905151 Fe\n0.002898 0.852324 0.094849 Fe\n0.779437 0.590465 0.450126 Mo\n0.220563 0.409535 0.549874 Mo\n0.457245 0.781590 0.598061 Mo\n0.542755 0.218410 0.401939 Mo\n0.583686 0.462992 0.777321 Mo\n0.416314 0.537008 0.222679 Mo\n0.735536 0.359958 0.120520 S\n0.264464 0.640042 0.879480 S\n0.796479 0.813329 0.785691 S\n0.203521 0.186671 0.214309 S\n0.641578 0.860022 0.268911 S\n0.358422 0.139978 0.731089 S\n0.144370 0.723468 0.385294 S\n0.855630 0.276532 0.614706 S\n",
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],
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{
"id": "mp-541318",
"created_at": "2022-09-04T14:39:06.225704Z",
"structure_string": "Cs2 Ti6 Si4 P12 O50\n1.0\n4.181378 -7.242358 0.000000\n4.181378 7.242358 0.000000\n0.000000 0.000000 17.528521\nCs Ti Si P O\n2 6 4 12 50\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.022324 Ti\n0.333333 0.666667 0.477676 Ti\n0.666667 0.333333 0.977676 Ti\n0.666667 0.333333 0.522324 Ti\n0.666667 0.333333 0.250000 Ti\n0.333333 0.666667 0.750000 Ti\n0.000000 0.000000 0.091334 Si\n0.000000 0.000000 0.408666 Si\n0.000000 0.000000 0.908666 Si\n0.000000 0.000000 0.591334 Si\n0.384066 0.332238 0.109152 P\n0.667762 0.051829 0.109152 P\n0.948171 0.615934 0.109152 P\n0.667762 0.615934 0.390848 P\n0.948171 0.332238 0.390848 P\n0.384066 0.051829 0.390848 P\n0.615934 0.667762 0.890848 P\n0.332238 0.948171 0.890848 P\n0.051829 0.384066 0.890848 P\n0.332238 0.384066 0.609152 P\n0.051829 0.667762 0.609152 P\n0.615934 0.948171 0.609152 P\n0.117975 0.599780 0.089557 O\n0.400220 0.518196 0.089557 O\n0.481804 0.882025 0.089557 O\n0.400220 0.882025 0.410443 O\n0.481804 0.599780 0.410443 O\n0.117975 0.518196 0.410443 O\n0.882025 0.400220 0.910443 O\n0.599780 0.481804 0.910443 O\n0.518196 0.117975 0.910443 O\n0.599780 0.117975 0.589557 O\n0.518196 0.400220 0.589557 O\n0.882025 0.481804 0.589557 O\n0.807650 0.253405 0.456073 O\n0.746595 0.554246 0.456073 O\n0.445754 0.192350 0.456073 O\n0.746595 0.192350 0.043927 O\n0.445754 0.253405 0.043927 O\n0.807650 0.554246 0.043927 O\n0.192350 0.746595 0.543927 O\n0.253405 0.445754 0.543927 O\n0.554246 0.807650 0.543927 O\n0.253405 0.807650 0.956073 O\n0.554246 0.746595 0.956073 O\n0.192350 0.445754 0.956073 O\n0.478836 0.345784 0.185261 O\n0.654216 0.133053 0.185261 O\n0.866947 0.521164 0.185261 O\n0.654216 0.521164 0.314739 O\n0.866947 0.345784 0.314739 O\n0.478836 0.133053 0.314739 O\n0.521164 0.654216 0.814739 O\n0.345784 0.866947 0.814739 O\n0.133053 0.478836 0.814739 O\n0.345784 0.478836 0.685261 O\n0.133053 0.654216 0.685261 O\n0.521164 0.866947 0.685261 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.022194 0.829972 0.124720 O\n0.170028 0.192223 0.124720 O\n0.807777 0.977806 0.124720 O\n0.170028 0.977806 0.375280 O\n0.807777 0.829972 0.375280 O\n0.022194 0.192223 0.375280 O\n0.977806 0.170028 0.875280 O\n0.829972 0.807777 0.875280 O\n0.192223 0.022194 0.875280 O\n0.829972 0.022194 0.624720 O\n0.192223 0.170028 0.624720 O\n0.977806 0.807777 0.624720 O\n",
"nsites": 74,
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"elements": [
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"Ti",
"Si",
"P",
"O"
],
"chemical_system": "Cs-O-P-Si-Ti",
"density": 2.8733328733042796,
"density_atomic": 0.0697038926360602,
"volume": 1061.6336792892007,
"volume_molar": 8.639604665184141,
"formula_full": "Cs2 Ti6 Si4 P12 O50",
"formula_reduced": "CsTi3Si2P6O25",
"formula_anonymous": "AB2C3D6E25",
"energy": -605.43564386,
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"updated_at": "2021-11-28T01:34:43.310000Z",
"spacegroup": 163
},
{
"id": "mp-707172",
"created_at": "2022-09-04T14:39:06.282540Z",
"structure_string": "K6 P8 H10 O28\n1.0\n4.521760 8.729400 0.000000\n-4.521760 8.729400 0.000000\n0.000000 7.037380 8.601798\nK P H O\n6 8 10 28\ndirect\n0.438810 0.561190 0.750000 K\n0.561190 0.438810 0.250000 K\n0.208218 0.095375 0.615743 K\n0.904625 0.791782 0.884257 K\n0.791782 0.904625 0.384257 K\n0.095375 0.208218 0.115743 K\n0.873501 0.485025 0.807091 P\n0.514975 0.126499 0.692909 P\n0.126499 0.514975 0.192909 P\n0.485025 0.873501 0.307091 P\n0.729227 0.207501 0.983949 P\n0.792499 0.270773 0.516051 P\n0.270773 0.792499 0.016051 P\n0.207501 0.729227 0.483949 P\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.507007 0.149746 0.051723 H\n0.850254 0.492993 0.448277 H\n0.492993 0.850254 0.948277 H\n0.149746 0.507007 0.551723 H\n0.726755 0.776874 0.730813 H\n0.223126 0.273245 0.769187 H\n0.273245 0.223126 0.269187 H\n0.776874 0.726755 0.230813 H\n0.859111 0.492983 0.945010 O\n0.507017 0.140889 0.554990 O\n0.140889 0.507017 0.054990 O\n0.492983 0.859111 0.445010 O\n0.800723 0.676841 0.687734 O\n0.323159 0.199277 0.812266 O\n0.199277 0.323159 0.312266 O\n0.676841 0.800723 0.187734 O\n0.056217 0.381005 0.711970 O\n0.618995 0.943783 0.788030 O\n0.943783 0.618995 0.288030 O\n0.381005 0.056217 0.211970 O\n0.733850 0.403317 0.861086 O\n0.596683 0.266150 0.638914 O\n0.266150 0.596683 0.138914 O\n0.403317 0.733850 0.361086 O\n0.911029 0.067876 0.922726 O\n0.932124 0.088971 0.577274 O\n0.088971 0.932124 0.077274 O\n0.067876 0.911029 0.422726 O\n0.677023 0.186942 0.146768 O\n0.813058 0.322977 0.353232 O\n0.322977 0.813058 0.853232 O\n0.186942 0.677023 0.646768 O\n0.585581 0.215771 0.953162 O\n0.784229 0.414419 0.546838 O\n0.414419 0.784229 0.046838 O\n0.215771 0.585581 0.453162 O\n",
"nsites": 52,
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"elements": [
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"P",
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],
"chemical_system": "H-K-O-P",
"density": 2.2996948131716612,
"density_atomic": 0.07657591703372736,
"volume": 679.0646722140714,
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"formula_full": "K6 P8 H10 O28",
"formula_reduced": "K3P4H5O14",
"formula_anonymous": "A3B4C5D14",
"energy": -341.61934265,
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"updated_at": "2021-11-28T01:34:25.633000Z",
"spacegroup": 15
},
{
"id": "mp-1211067",
"created_at": "2022-09-04T14:39:06.291229Z",
"structure_string": "Li2 Tm4 Br10\n1.0\n3.330217 9.171285 0.000000\n-3.330217 9.171285 0.000000\n0.000000 2.225775 7.672344\nLi Tm Br\n2 4 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.172711 0.725261 0.968646 Tm\n0.827289 0.274739 0.031354 Tm\n0.274739 0.827289 0.531354 Tm\n0.725261 0.172711 0.468646 Tm\n0.111198 0.888802 0.250000 Br\n0.888802 0.111198 0.750000 Br\n0.870831 0.742718 0.108488 Br\n0.129169 0.257282 0.891512 Br\n0.257282 0.129169 0.391512 Br\n0.742718 0.870831 0.608488 Br\n0.672299 0.510942 0.321060 Br\n0.327701 0.489058 0.678940 Br\n0.489058 0.327701 0.178940 Br\n0.510942 0.672299 0.821060 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Li-Tm",
"density": 5.274526672101899,
"density_atomic": 0.034139660445235594,
"volume": 468.6631264439802,
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"formula_full": "Li2 Tm4 Br10",
"formula_reduced": "LiTm2Br5",
"formula_anonymous": "AB2C5",
"energy": -65.99169259,
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"updated_at": "2021-11-28T01:34:33.375000Z",
"spacegroup": 15
},
{
"id": "mp-1245623",
"created_at": "2022-09-04T14:39:06.298117Z",
"structure_string": "Li2 Mn4 N6\n1.0\n5.464041 -0.012166 0.000000\n-2.743021 4.750514 0.000000\n0.000000 0.000000 4.951892\nLi Mn N\n2 4 6\ndirect\n0.000000 0.665564 0.461128 Li\n0.000000 0.334436 0.961128 Li\n0.338108 0.330702 0.489606 Mn\n0.661891 0.992594 0.489606 Mn\n0.661891 0.669298 0.989606 Mn\n0.338108 0.007406 0.989606 Mn\n0.380607 0.337417 0.855966 N\n0.619393 0.956809 0.855966 N\n0.619393 0.662583 0.355966 N\n0.380607 0.043191 0.355966 N\n0.000000 0.719278 0.919727 N\n0.000000 0.280722 0.419727 N\n",
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"elements": [
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],
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"density": 4.109266256488768,
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"volume": 128.37102429538703,
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"formula_full": "Li2 Mn4 N6",
"formula_reduced": "LiMn2N3",
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"energy": -96.37314636,
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"spacegroup": 36
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{
"id": "mp-559466",
"created_at": "2022-09-04T14:39:16.693384Z",
"structure_string": "Mn4 P12 H48 N4 O28\n1.0\n15.468337 0.000000 0.000000\n0.000000 7.561232 0.000000\n0.000000 4.596294 8.935733\nMn P H N O\n4 12 48 4 28\ndirect\n0.328388 0.992546 0.407175 Mn\n0.171612 0.992546 0.907175 Mn\n0.828388 0.007454 0.092825 Mn\n0.671612 0.007454 0.592825 Mn\n0.349131 0.103981 0.045666 P\n0.650869 0.896019 0.954334 P\n0.170532 0.754664 0.311489 P\n0.670532 0.245336 0.188511 P\n0.429981 0.431079 0.270440 P\n0.829468 0.245336 0.688511 P\n0.849131 0.896019 0.454334 P\n0.150869 0.103981 0.545666 P\n0.570019 0.568921 0.729560 P\n0.929981 0.568921 0.229560 P\n0.329468 0.754664 0.811489 P\n0.070019 0.431079 0.770440 P\n0.999568 0.164019 0.044017 H\n0.459413 0.760599 0.345862 H\n0.569243 0.808670 0.012813 H\n0.145294 0.321578 0.053322 H\n0.930757 0.808670 0.512813 H\n0.632118 0.436812 0.111682 H\n0.500432 0.164019 0.544017 H\n0.367882 0.563188 0.888318 H\n0.388894 0.880347 0.836038 H\n0.904742 0.558798 0.862408 H\n0.308495 0.528668 0.543874 H\n0.969162 0.621837 0.334093 H\n0.866328 0.103179 0.385163 H\n0.351301 0.522878 0.200045 H\n0.540587 0.239401 0.654138 H\n0.040587 0.760599 0.845862 H\n0.595258 0.558798 0.362408 H\n0.430757 0.191330 0.987187 H\n0.191505 0.528668 0.043874 H\n0.687445 0.684659 0.288189 H\n0.854706 0.678422 0.946678 H\n0.133672 0.896821 0.614837 H\n0.095258 0.441202 0.137592 H\n0.030838 0.378163 0.665907 H\n0.366328 0.896821 0.114837 H\n0.354706 0.321578 0.553322 H\n0.000432 0.835981 0.955983 H\n0.111106 0.880347 0.336038 H\n0.648699 0.477122 0.799955 H\n0.499568 0.835981 0.455983 H\n0.187445 0.315341 0.211811 H\n0.851301 0.477122 0.299955 H\n0.808495 0.471332 0.956126 H\n0.312555 0.315341 0.711811 H\n0.404742 0.441202 0.637592 H\n0.132118 0.563188 0.388318 H\n0.469162 0.378163 0.165907 H\n0.069243 0.191330 0.487187 H\n0.867882 0.436812 0.611682 H\n0.148699 0.522878 0.700045 H\n0.611106 0.119653 0.163962 H\n0.959413 0.239401 0.154138 H\n0.812555 0.684659 0.788189 H\n0.888894 0.119653 0.663962 H\n0.691505 0.471332 0.456126 H\n0.633672 0.103179 0.885163 H\n0.530838 0.621837 0.834093 H\n0.645294 0.678422 0.446678 H\n0.155561 0.402776 0.111659 N\n0.655561 0.597224 0.388341 N\n0.344439 0.402776 0.611659 N\n0.844439 0.597224 0.888341 N\n0.546679 0.136169 0.619065 O\n0.453321 0.863831 0.380935 O\n0.513716 0.417546 0.710216 O\n0.486284 0.582454 0.289784 O\n0.986284 0.417546 0.210216 O\n0.255086 0.748462 0.392172 O\n0.711077 0.845561 0.087826 O\n0.591352 0.760612 0.586452 O\n0.046679 0.863831 0.880935 O\n0.788923 0.845561 0.587826 O\n0.672464 0.188044 0.353877 O\n0.408648 0.239388 0.413548 O\n0.908648 0.760612 0.086452 O\n0.820769 0.834313 0.336575 O\n0.679231 0.834313 0.836575 O\n0.953321 0.136169 0.119065 O\n0.013716 0.582454 0.789784 O\n0.320769 0.165687 0.163425 O\n0.211077 0.154439 0.412174 O\n0.244914 0.748462 0.892172 O\n0.179231 0.165687 0.663425 O\n0.827536 0.188044 0.853877 O\n0.172464 0.811956 0.146123 O\n0.755086 0.251538 0.107828 O\n0.327536 0.811956 0.646123 O\n0.288923 0.154439 0.912174 O\n0.744914 0.251538 0.607828 O\n0.091352 0.239388 0.913548 O\n",
"nsites": 96,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-P",
"density": 1.8173710980534306,
"density_atomic": 0.0918554355047938,
"volume": 1045.1205143433226,
"volume_molar": 6.5561071338948835,
"formula_full": "Mn4 P12 H48 N4 O28",
"formula_reduced": "MnP3H12NO7",
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"energy": -553.83555209,
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"updated_at": "2021-11-28T01:34:31.453000Z",
"spacegroup": 14
},
{
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