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{
"id": "mp-1182983",
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"structure_string": "Ag3 C6 N9\n1.0\n4.917950 0.000000 0.000000\n-2.458975 4.259068 0.000000\n0.000000 0.000000 11.057166\nAg C N\n3 6 9\ndirect\n0.000000 0.445063 0.666667 Ag\n0.445063 0.000000 0.333333 Ag\n0.554937 0.554937 0.000000 Ag\n0.027527 0.112476 0.295023 C\n0.972473 0.084949 0.038311 C\n0.887524 0.915051 0.628356 C\n0.112476 0.027527 0.704977 C\n0.915051 0.887524 0.371644 C\n0.084949 0.972473 0.961689 C\n0.722740 0.589811 0.408145 N\n0.471227 0.000000 0.833333 N\n0.589811 0.722740 0.591855 N\n0.000000 0.471227 0.166667 N\n0.528773 0.528773 0.500000 N\n0.132929 0.410189 0.258522 N\n0.867071 0.277260 0.074812 N\n0.410189 0.132929 0.741478 N\n0.277260 0.867071 0.925188 N\n",
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{
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"structure_string": "Li8 Mn8 Si16 O48\n1.0\n5.154791 0.000000 0.000000\n0.000000 8.966275 0.000000\n0.000000 0.000000 18.607817\nLi Mn Si O\n8 8 16 48\ndirect\n0.632841 0.660665 0.122800 Li\n0.132841 0.839335 0.122800 Li\n0.132841 0.339335 0.377200 Li\n0.632841 0.160665 0.377200 Li\n0.367159 0.839335 0.622800 Li\n0.867159 0.660665 0.622800 Li\n0.367159 0.339335 0.877200 Li\n0.867159 0.160665 0.877200 Li\n0.638584 0.001896 0.123877 Mn\n0.138584 0.498104 0.123877 Mn\n0.138584 0.998104 0.376123 Mn\n0.638584 0.501896 0.376123 Mn\n0.361416 0.498104 0.623877 Mn\n0.861416 0.001896 0.623877 Mn\n0.361416 0.998104 0.876123 Mn\n0.861416 0.501896 0.876123 Mn\n0.710299 0.338210 0.027278 Si\n0.210299 0.161790 0.027278 Si\n0.437113 0.343077 0.228143 Si\n0.937113 0.156923 0.228143 Si\n0.437113 0.843077 0.271857 Si\n0.937113 0.656923 0.271857 Si\n0.710299 0.838210 0.472722 Si\n0.210299 0.661790 0.472722 Si\n0.789701 0.338210 0.527278 Si\n0.289701 0.161790 0.527278 Si\n0.062887 0.343077 0.728143 Si\n0.562887 0.156923 0.728143 Si\n0.062887 0.843077 0.771857 Si\n0.562887 0.656923 0.771857 Si\n0.789701 0.838210 0.972722 Si\n0.289701 0.661790 0.972722 Si\n0.900673 0.193909 0.053097 O\n0.400673 0.306091 0.053097 O\n0.798943 0.849651 0.059648 O\n0.298943 0.650349 0.059648 O\n0.826907 0.481372 0.069266 O\n0.326907 0.018628 0.069266 O\n0.455913 0.850334 0.185807 O\n0.955913 0.649666 0.185807 O\n0.934005 0.997025 0.186298 O\n0.434005 0.502975 0.186298 O\n0.159631 0.273503 0.196303 O\n0.659631 0.226497 0.196303 O\n0.159631 0.773503 0.303697 O\n0.659631 0.726497 0.303697 O\n0.934005 0.497025 0.313702 O\n0.434005 0.002975 0.313702 O\n0.455913 0.350334 0.314193 O\n0.955913 0.149666 0.314193 O\n0.826907 0.981372 0.430734 O\n0.326907 0.518628 0.430734 O\n0.798943 0.349651 0.440352 O\n0.298943 0.150349 0.440352 O\n0.400673 0.806091 0.446903 O\n0.900673 0.693909 0.446903 O\n0.099327 0.306091 0.553097 O\n0.599327 0.193909 0.553097 O\n0.701057 0.849651 0.559648 O\n0.201057 0.650349 0.559648 O\n0.673093 0.481372 0.569266 O\n0.173093 0.018628 0.569266 O\n0.044087 0.850334 0.685807 O\n0.544087 0.649666 0.685807 O\n0.565995 0.997025 0.686298 O\n0.065995 0.502975 0.686298 O\n0.340369 0.273503 0.696303 O\n0.840369 0.226497 0.696303 O\n0.340369 0.773503 0.803697 O\n0.840369 0.726497 0.803697 O\n0.565995 0.497025 0.813702 O\n0.065995 0.002975 0.813702 O\n0.044087 0.350334 0.814193 O\n0.544087 0.149666 0.814193 O\n0.673093 0.981372 0.930734 O\n0.173093 0.518628 0.930734 O\n0.701057 0.349651 0.940352 O\n0.201057 0.150349 0.940352 O\n0.099327 0.806091 0.946903 O\n0.599327 0.693909 0.946903 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.306195732932983,
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"volume": 860.039786389871,
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"formula_full": "Li8 Mn8 Si16 O48",
"formula_reduced": "LiMn(SiO3)2",
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"updated_at": "2021-11-28T01:36:34.685000Z",
"spacegroup": 61
},
{
"id": "mp-775307",
"created_at": "2022-09-04T14:44:10.040659Z",
"structure_string": "Co3 Ni1 P4 O16\n1.0\n5.830915 0.000000 0.000000\n0.000000 4.784442 0.000000\n0.000000 0.125640 9.909152\nCo Ni P O\n3 1 4 16\ndirect\n0.000000 0.055380 0.281112 Co\n0.000000 0.446159 0.777762 Co\n0.500000 0.553869 0.219834 Co\n0.500000 0.954885 0.724250 Ni\n0.500000 0.086028 0.404977 P\n0.500000 0.418144 0.904144 P\n0.000000 0.588157 0.095236 P\n0.000000 0.904400 0.597457 P\n0.500000 0.163780 0.552554 O\n0.295009 0.233547 0.326763 O\n0.704991 0.233547 0.326763 O\n0.000000 0.222846 0.613296 O\n0.000000 0.269547 0.115447 O\n0.291982 0.276341 0.829588 O\n0.708018 0.276341 0.829588 O\n0.500000 0.336087 0.055118 O\n0.000000 0.666269 0.945561 O\n0.794091 0.732028 0.171354 O\n0.205909 0.732028 0.171354 O\n0.500000 0.735274 0.891709 O\n0.500000 0.769170 0.384019 O\n0.794879 0.753772 0.668914 O\n0.205121 0.753772 0.668914 O\n0.000000 0.838631 0.444289 O\n",
"nsites": 24,
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"density": 3.6964673460737076,
"density_atomic": 0.08681739425401919,
"volume": 276.44229830001984,
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"formula_full": "Co3 Ni1 P4 O16",
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{
"id": "mp-973631",
"created_at": "2022-09-04T14:44:43.946846Z",
"structure_string": "Lu2 Al1 Ru1\n1.0\n0.000000 3.431556 3.431556\n3.431556 0.000000 3.431556\n3.431556 3.431556 0.000000\nLu Al Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Lu2 Al1 Ru1",
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{
"id": "mp-849544",
"created_at": "2022-09-04T14:44:09.873668Z",
"structure_string": "Li16 Fe12 O4 F32\n1.0\n5.316078 0.000000 0.000000\n0.000000 5.762092 0.000000\n0.000000 0.000000 24.300010\nLi Fe O F\n16 12 4 32\ndirect\n0.996656 0.988466 0.573886 Li\n0.996656 0.988466 0.426114 Li\n0.551270 0.998695 0.782174 Li\n0.551270 0.998695 0.217826 Li\n0.051270 0.001305 0.717826 Li\n0.051270 0.001305 0.282174 Li\n0.496656 0.011534 0.073886 Li\n0.496656 0.011534 0.926114 Li\n0.483288 0.379697 0.435661 Li\n0.483288 0.379697 0.564339 Li\n0.936900 0.504028 0.217102 Li\n0.936900 0.504028 0.782898 Li\n0.436900 0.495972 0.717102 Li\n0.436900 0.495972 0.282898 Li\n0.983288 0.620303 0.064339 Li\n0.983288 0.620303 0.935661 Li\n0.467044 0.918758 0.500000 Fe\n0.000053 0.993871 0.138327 Fe\n0.000053 0.993871 0.861673 Fe\n0.500053 0.006129 0.638327 Fe\n0.500053 0.006129 0.361673 Fe\n0.967044 0.081242 0.000000 Fe\n0.990773 0.385336 0.500000 Fe\n0.494730 0.485247 0.142156 Fe\n0.494730 0.485247 0.857844 Fe\n0.994730 0.514753 0.642156 Fe\n0.994730 0.514753 0.357844 Fe\n0.490773 0.614664 0.000000 Fe\n0.344615 0.062045 0.433050 O\n0.344615 0.062045 0.566950 O\n0.844615 0.937955 0.933050 O\n0.844615 0.937955 0.066950 O\n0.290528 0.732722 0.101047 F\n0.290528 0.732722 0.898953 F\n0.733554 0.743366 0.177193 F\n0.733554 0.743366 0.822807 F\n0.364243 0.944703 0.000000 F\n0.190685 0.973692 0.210463 F\n0.190685 0.973692 0.789537 F\n0.690685 0.026308 0.710463 F\n0.690685 0.026308 0.289537 F\n0.864243 0.055297 0.500000 F\n0.233554 0.256634 0.677193 F\n0.233554 0.256634 0.322807 F\n0.790528 0.267278 0.601047 F\n0.790528 0.267278 0.398953 F\n0.282954 0.220424 0.890639 F\n0.282954 0.220424 0.109361 F\n0.748126 0.244964 0.177322 F\n0.748126 0.244964 0.822678 F\n0.125261 0.460431 0.000000 F\n0.288828 0.477321 0.214073 F\n0.288828 0.477321 0.785927 F\n0.184151 0.553291 0.560269 F\n0.184151 0.553291 0.439731 F\n0.684151 0.446709 0.060269 F\n0.684151 0.446709 0.939731 F\n0.788828 0.522679 0.714073 F\n0.788828 0.522679 0.285927 F\n0.625261 0.539569 0.500000 F\n0.248126 0.755036 0.677322 F\n0.248126 0.755036 0.322678 F\n0.782954 0.779576 0.609361 F\n0.782954 0.779576 0.390639 F\n",
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{
"id": "mp-1041432",
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"structure_string": "Zn4 Cu8 W8 O32\n1.0\n8.809352 0.000000 0.000000\n0.000000 6.544478 0.000000\n0.000000 0.591543 12.924625\nZn Cu W O\n4 8 8 32\ndirect\n0.832005 0.395960 0.055942 Zn\n0.167995 0.604040 0.944058 Zn\n0.332005 0.604040 0.444058 Zn\n0.667995 0.395960 0.555942 Zn\n0.814873 0.730544 0.864279 Cu\n0.951336 0.125506 0.613203 Cu\n0.048664 0.874494 0.386797 Cu\n0.185127 0.269456 0.135721 Cu\n0.685127 0.730544 0.364279 Cu\n0.548664 0.125506 0.113203 Cu\n0.314873 0.269456 0.635721 Cu\n0.451336 0.874494 0.886797 Cu\n0.547998 0.405497 0.844892 W\n0.952002 0.405497 0.344892 W\n0.923149 0.888239 0.129189 W\n0.047998 0.594503 0.655108 W\n0.076851 0.111761 0.870811 W\n0.423149 0.111761 0.370811 W\n0.576851 0.888239 0.629189 W\n0.452002 0.594503 0.155108 W\n0.763830 0.455846 0.403370 O\n0.990241 0.842198 0.602274 O\n0.425218 0.323158 0.462275 O\n0.925218 0.676842 0.037725 O\n0.736170 0.455846 0.903370 O\n0.236170 0.544154 0.596630 O\n0.897118 0.416046 0.613375 O\n0.111353 0.992206 0.136393 O\n0.388647 0.992206 0.636393 O\n0.131724 0.205463 0.741476 O\n0.631724 0.794537 0.758524 O\n0.888647 0.007794 0.863607 O\n0.102882 0.583954 0.386625 O\n0.448452 0.620186 0.294640 O\n0.703845 0.094302 0.581817 O\n0.796155 0.094302 0.081817 O\n0.948452 0.379814 0.205360 O\n0.611353 0.007794 0.363607 O\n0.551548 0.379814 0.705360 O\n0.574782 0.676842 0.537725 O\n0.509759 0.842198 0.102274 O\n0.868276 0.794537 0.258524 O\n0.263830 0.544154 0.096630 O\n0.602882 0.416046 0.113375 O\n0.074782 0.323158 0.962275 O\n0.203845 0.905698 0.918183 O\n0.009759 0.157802 0.397726 O\n0.490241 0.157802 0.897726 O\n0.397118 0.583954 0.886625 O\n0.296155 0.905698 0.418183 O\n0.368276 0.205463 0.241476 O\n0.051548 0.620186 0.794640 O\n",
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{
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"structure_string": "Li1 Sc2 Al1\n1.0\n-5.826797 5.934983 8.243417\n5.826797 -5.934983 8.243417\n5.826797 5.934983 -8.243417\nLi Sc Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.265133 0.000000 0.265133 Sc\n0.734867 0.000000 0.734867 Sc\n0.500000 0.000000 0.500000 Al\n",
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{
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{
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{
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{
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"structure_string": "Li6 Mn12 B12 O36\n1.0\n9.070269 0.000000 0.000000\n4.438062 7.940100 0.000000\n4.238770 2.585871 10.345443\nLi Mn B O\n6 12 12 36\ndirect\n0.339551 0.359074 0.084328 Li\n0.210646 0.176188 0.592902 Li\n0.844080 0.806972 0.348408 Li\n0.676680 0.685131 0.823088 Li\n0.000233 0.021293 0.830202 Li\n0.532534 0.509063 0.322272 Li\n0.621134 0.321400 0.856131 Mn\n0.853917 0.127099 0.370218 Mn\n0.551000 0.179880 0.622920 Mn\n0.027953 0.627439 0.874216 Mn\n0.324417 0.023580 0.870100 Mn\n0.166939 0.471082 0.368429 Mn\n0.839339 0.505843 0.616864 Mn\n0.704460 0.002604 0.111870 Mn\n0.957340 0.369078 0.124789 Mn\n0.458393 0.880999 0.373157 Mn\n0.160343 0.845296 0.614746 Mn\n0.345980 0.696578 0.117194 Mn\n0.304748 0.666838 0.885636 B\n0.501645 0.147462 0.395583 B\n0.169540 0.804881 0.360625 B\n0.179402 0.483152 0.641345 B\n0.695166 0.971979 0.860046 B\n0.961036 0.333892 0.864615 B\n0.031215 0.657765 0.129686 B\n0.328526 0.040942 0.131342 B\n0.859766 0.176181 0.620427 B\n0.796183 0.514534 0.366391 B\n0.501855 0.858215 0.623885 B\n0.666212 0.338834 0.124418 B\n0.759325 0.047932 0.905180 O\n0.804769 0.088906 0.578494 O\n0.371727 0.494939 0.895111 O\n0.542437 0.091523 0.812700 O\n0.151311 0.775115 0.838728 O\n0.574809 0.227312 0.430767 O\n0.342812 0.378333 0.654008 O\n0.602816 0.270257 0.074858 O\n0.286940 0.658820 0.308701 O\n0.417005 0.010695 0.666839 O\n0.089700 0.632131 0.691025 O\n0.984137 0.416168 0.934824 O\n0.329661 0.215658 0.401244 O\n0.998215 0.872060 0.368439 O\n0.096244 0.449754 0.579317 O\n0.769124 0.802226 0.863765 O\n0.193586 0.560084 0.160615 O\n0.070322 0.171489 0.854083 O\n0.816199 0.436030 0.807924 O\n0.220868 0.209665 0.124090 O\n0.918420 0.805256 0.166158 O\n0.890364 0.543234 0.426506 O\n0.025546 0.100304 0.635179 O\n0.659843 0.738712 0.646166 O\n0.986613 0.589469 0.062131 O\n0.611672 0.992461 0.355481 O\n0.889458 0.368897 0.311183 O\n0.738164 0.334146 0.649160 O\n0.373735 0.744622 0.926129 O\n0.631847 0.622089 0.361320 O\n0.413710 0.831840 0.560753 O\n0.473117 0.960656 0.186873 O\n0.827685 0.231683 0.162408 O\n0.581848 0.503520 0.140445 O\n0.233251 0.873259 0.410759 O\n0.307722 0.942707 0.073936 O\n",
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{
"id": "mp-1214964",
"created_at": "2022-09-04T14:44:09.891232Z",
"structure_string": "Ca42 Cd8 Bi36\n1.0\n8.589408 8.983161 0.000000\n-8.589408 8.983161 0.000000\n0.000000 0.705400 17.713612\nCa Cd Bi\n42 8 36\ndirect\n0.734307 0.734307 0.092306 Ca\n0.265693 0.265693 0.907694 Ca\n0.749787 0.076835 0.145086 Ca\n0.250213 0.923165 0.854914 Ca\n0.923165 0.250213 0.854914 Ca\n0.076835 0.749787 0.145086 Ca\n0.403839 0.740063 0.153909 Ca\n0.596161 0.259937 0.846091 Ca\n0.259937 0.596161 0.846091 Ca\n0.740063 0.403839 0.153909 Ca\n0.756603 0.072863 0.352763 Ca\n0.243397 0.927137 0.647237 Ca\n0.927137 0.243397 0.647237 Ca\n0.072863 0.756603 0.352763 Ca\n0.511079 0.257924 0.056042 Ca\n0.488921 0.742076 0.943958 Ca\n0.742076 0.488921 0.943958 Ca\n0.257924 0.511079 0.056042 Ca\n0.269914 0.003250 0.060635 Ca\n0.730086 0.996750 0.939365 Ca\n0.996750 0.730086 0.939365 Ca\n0.003250 0.269914 0.060635 Ca\n0.429260 0.677526 0.384506 Ca\n0.570740 0.322474 0.615494 Ca\n0.322474 0.570740 0.615494 Ca\n0.677526 0.429260 0.384506 Ca\n0.769876 0.007741 0.575486 Ca\n0.230124 0.992259 0.424514 Ca\n0.992259 0.230124 0.424514 Ca\n0.007741 0.769876 0.575486 Ca\n0.424750 0.070155 0.243049 Ca\n0.575250 0.929845 0.756951 Ca\n0.929845 0.575250 0.756951 Ca\n0.070155 0.424750 0.243049 Ca\n0.404157 0.404157 0.254717 Ca\n0.595843 0.595843 0.745283 Ca\n0.506333 0.181395 0.435075 Ca\n0.493667 0.818605 0.564925 Ca\n0.818605 0.493667 0.564925 Ca\n0.181395 0.506333 0.435075 Ca\n0.746783 0.746783 0.420543 Ca\n0.253217 0.253217 0.579457 Ca\n0.840813 0.840813 0.754156 Cd\n0.159187 0.159187 0.245844 Cd\n0.994116 0.994116 0.796793 Cd\n0.005884 0.005884 0.203207 Cd\n0.607125 0.853769 0.246501 Cd\n0.392875 0.146231 0.753499 Cd\n0.146231 0.392875 0.753499 Cd\n0.853769 0.607125 0.246501 Cd\n0.748976 0.748976 0.618968 Bi\n0.251024 0.251024 0.381032 Bi\n0.537138 0.537138 0.078340 Bi\n0.462862 0.462862 0.921660 Bi\n0.847333 0.847333 0.258308 Bi\n0.152667 0.152667 0.741692 Bi\n0.576656 0.576656 0.536939 Bi\n0.423344 0.423344 0.463061 Bi\n0.225380 0.915181 0.244217 Bi\n0.774620 0.084819 0.755783 Bi\n0.084819 0.774620 0.755783 Bi\n0.915181 0.225380 0.244217 Bi\n0.532988 0.929074 0.396785 Bi\n0.467012 0.070926 0.603215 Bi\n0.070926 0.467012 0.603215 Bi\n0.929074 0.532988 0.396785 Bi\n0.755513 0.244487 0.500000 Bi\n0.244487 0.755513 0.500000 Bi\n0.933483 0.933483 0.055611 Bi\n0.066517 0.066517 0.944389 Bi\n0.263300 0.263300 0.109570 Bi\n0.736700 0.736700 0.890430 Bi\n0.756589 0.243411 0.000000 Bi\n0.243411 0.756589 0.000000 Bi\n0.543736 0.942733 0.090381 Bi\n0.456264 0.057267 0.909619 Bi\n0.057267 0.456264 0.909619 Bi\n0.942733 0.543736 0.090381 Bi\n0.608144 0.608144 0.258045 Bi\n0.391856 0.391856 0.741955 Bi\n0.949798 0.949798 0.431992 Bi\n0.050202 0.050202 0.568008 Bi\n0.602326 0.239858 0.255631 Bi\n0.397674 0.760142 0.744369 Bi\n0.760142 0.397674 0.744369 Bi\n0.239858 0.602326 0.255631 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Bi"
],
"chemical_system": "Bi-Ca-Cd",
"density": 6.138931213900644,
"density_atomic": 0.03146073844949694,
"volume": 2733.565842329271,
"volume_molar": 19.14176544097074,
"formula_full": "Ca42 Cd8 Bi36",
"formula_reduced": "Ca21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -298.06951789,
"energy_per_atom": -3.4659246266279067,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.06951789,
"band_gap": 0.1520000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1516503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.127000Z",
"spacegroup": 12
}
]
}