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{
"id": "mp-769570",
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"structure_string": "Na6 Fe4 P2 C8 O32\n1.0\n-6.957389 6.962299 0.000000\n6.957389 0.000000 7.079762\n6.957389 6.962299 0.000000\nNa Fe P C O\n6 4 2 8 32\ndirect\n0.348480 0.263824 0.331991 Na\n0.904185 0.236176 0.915344 Na\n0.084656 0.736176 0.095815 Na\n0.668009 0.763824 0.651520 Na\n0.340029 0.250000 0.909971 Na\n0.090029 0.750000 0.659971 Na\n0.500358 0.993248 0.002124 Fe\n0.507109 0.006752 0.495372 Fe\n0.504628 0.506752 0.492891 Fe\n0.997876 0.493248 0.499642 Fe\n0.125229 0.250000 0.124771 P\n0.875229 0.750000 0.874771 P\n0.715176 0.075758 0.711180 C\n0.713062 0.424242 0.360583 C\n0.358217 0.075538 0.713600 C\n0.710862 0.424462 0.717322 C\n0.639417 0.924242 0.286938 C\n0.288820 0.575758 0.284824 C\n0.286400 0.575538 0.641783 C\n0.282678 0.924462 0.289138 C\n0.646502 0.042377 0.141392 O\n0.856063 0.218774 0.597733 O\n0.683493 0.281226 0.362711 O\n0.392903 0.043296 0.316743 O\n0.858608 0.542377 0.353498 O\n0.316456 0.373806 0.064532 O\n0.061662 0.126194 0.057349 O\n0.597617 0.452302 0.360829 O\n0.686869 0.047698 0.854686 O\n0.352598 0.042046 0.600161 O\n0.857792 0.457954 0.689448 O\n0.064995 0.380152 0.057352 O\n0.062496 0.119848 0.315156 O\n0.637289 0.781226 0.316507 O\n0.402267 0.718774 0.143937 O\n0.683257 0.543295 0.607097 O\n0.316230 0.457623 0.395875 O\n0.365574 0.222108 0.682555 O\n0.595337 0.277892 0.856534 O\n0.935468 0.873806 0.683544 O\n0.942651 0.626194 0.938338 O\n0.145314 0.547698 0.313131 O\n0.639171 0.952302 0.402383 O\n0.310552 0.957954 0.142208 O\n0.399839 0.542046 0.647402 O\n0.942648 0.880152 0.935005 O\n0.684844 0.619848 0.937504 O\n0.139961 0.456705 0.650393 O\n0.604125 0.957623 0.683770 O\n0.317445 0.722108 0.634426 O\n0.143466 0.777892 0.404663 O\n0.349607 0.956705 0.860039 O\n",
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},
{
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"created_at": "2022-09-04T14:44:08.703758Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.655240 -2.866960 0.000000\n1.655240 2.866960 0.000000\n0.000000 0.000000 37.268392\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.666667 0.333333 0.042590 Te\n0.666667 0.333333 0.145239 Te\n0.333333 0.666667 0.093900 Mo\n0.333333 0.666667 0.469652 Mo\n0.666667 0.333333 0.281809 Mo\n0.666667 0.333333 0.657543 W\n0.666667 0.333333 0.424653 Se\n0.666667 0.333333 0.514676 Se\n0.333333 0.666667 0.322839 S\n0.333333 0.666667 0.698661 S\n0.333333 0.666667 0.240771 S\n0.333333 0.666667 0.616416 S\n",
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"elements": [
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"volume": 353.71482056952084,
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"formula_full": "Te2 Mo3 W1 Se2 S4",
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"spacegroup": 156
},
{
"id": "mp-975906",
"created_at": "2022-09-04T14:44:08.715863Z",
"structure_string": "Li1 Al3\n1.0\n-1.999171 1.999171 4.094527\n1.999171 -1.999171 4.094527\n1.999171 1.999171 -4.094527\nLi Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
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"formula_full": "Li1 Al3",
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"spacegroup": 139
},
{
"id": "mp-1209790",
"created_at": "2022-09-04T14:44:08.717053Z",
"structure_string": "Pu12 S8\n1.0\n3.957900 0.000000 0.000000\n0.000000 7.723146 0.000000\n0.000000 0.000000 15.231355\nPu S\n12 8\ndirect\n0.250000 0.670416 0.724716 Pu\n0.750000 0.329584 0.275284 Pu\n0.750000 0.829584 0.224716 Pu\n0.250000 0.170416 0.775284 Pu\n0.250000 0.876832 0.930767 Pu\n0.750000 0.123168 0.069233 Pu\n0.750000 0.623168 0.430767 Pu\n0.250000 0.376832 0.569233 Pu\n0.250000 0.503910 0.102165 Pu\n0.750000 0.496090 0.897835 Pu\n0.750000 0.996090 0.602165 Pu\n0.250000 0.003910 0.397835 Pu\n0.250000 0.761662 0.543469 S\n0.750000 0.238338 0.456531 S\n0.750000 0.738338 0.043469 S\n0.250000 0.261662 0.956531 S\n0.250000 0.600837 0.289048 S\n0.750000 0.399163 0.710952 S\n0.750000 0.899163 0.789048 S\n0.250000 0.100837 0.210952 S\n",
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"density": 11.357832921423196,
"density_atomic": 0.042956846623672995,
"volume": 465.5835232788769,
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"formula_full": "Pu12 S8",
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"updated_at": "2021-11-28T01:36:33.598000Z",
"spacegroup": 62
},
{
"id": "mp-1233970",
"created_at": "2022-09-04T14:44:08.780734Z",
"structure_string": "Mg1 Ti2 Zn2 P2 O10\n1.0\n4.229174 0.183809 4.352995\n-3.449801 6.550954 0.027786\n0.253752 0.161045 8.524173\nMg Ti Zn P O\n1 2 2 2 10\ndirect\n0.136487 0.896991 0.235982 Mg\n0.330205 0.477195 0.559266 Ti\n0.520235 0.010890 0.482264 Ti\n0.016596 0.077410 0.551436 Zn\n0.624505 0.728283 0.731196 Zn\n0.500890 0.282678 0.831957 P\n0.613998 0.761614 0.098005 P\n0.637448 0.164284 0.648510 O\n0.416795 0.436653 0.780065 O\n0.532198 0.925464 0.224269 O\n0.479811 0.563709 0.262321 O\n0.366849 0.716942 0.075019 O\n0.014998 0.836514 0.841451 O\n0.810042 0.392054 0.791552 O\n0.158301 0.135486 0.105862 O\n0.600269 0.748806 0.480848 O\n0.397063 0.243857 0.495310 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.385565474427548,
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"volume": 231.89639239381933,
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"formula_full": "Mg1 Ti2 Zn2 P2 O10",
"formula_reduced": "MgTi2Zn2(PO5)2",
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"spacegroup": 1
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{
"id": "mp-754427",
"created_at": "2022-09-04T14:44:08.675156Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n4.701766 0.000000 0.000000\n0.000000 5.605188 0.000000\n0.000000 1.015152 10.334943\nLi Fe O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.991562 0.270285 0.246766 Fe\n0.491562 0.729715 0.253234 Fe\n0.000000 0.500000 0.500000 Fe\n0.508438 0.270285 0.746766 Fe\n0.008438 0.729715 0.753234 Fe\n0.694426 0.482806 0.168793 O\n0.194426 0.517194 0.331207 O\n0.805574 0.482806 0.668793 O\n0.305574 0.517194 0.831207 O\n0.198700 0.271363 0.077994 F\n0.301902 0.772578 0.075550 F\n0.793158 0.981570 0.183285 F\n0.293158 0.018430 0.316715 F\n0.801902 0.227422 0.424450 F\n0.698700 0.728637 0.422006 F\n0.301300 0.271363 0.577994 F\n0.198098 0.772578 0.575550 F\n0.706842 0.981570 0.683285 F\n0.206842 0.018430 0.816715 F\n0.698098 0.227422 0.924450 F\n0.801300 0.728637 0.922006 F\n",
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{
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"structure_string": "Pd1 Au3\n1.0\n-2.069513 2.069513 4.077373\n2.069513 -2.069513 4.077373\n2.069513 2.069513 -4.077373\nPd Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Pd\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
"id": "mp-773325",
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"structure_string": "Li8 V12 O32\n1.0\n8.314969 0.000000 0.000000\n0.000000 8.368223 0.000000\n0.000000 0.000000 8.384987\nLi V O\n8 12 32\ndirect\n0.749998 0.749855 0.753794 Li\n0.750002 0.250145 0.253794 Li\n0.497553 0.500918 0.495745 Li\n0.502447 0.000918 0.004255 Li\n0.250002 0.249855 0.746206 Li\n0.249998 0.750145 0.246206 Li\n0.997553 0.999082 0.504255 Li\n0.002447 0.499082 0.995745 Li\n0.624233 0.123201 0.616988 V\n0.635429 0.611111 0.125009 V\n0.644247 0.867267 0.383640 V\n0.364571 0.111111 0.374991 V\n0.355753 0.367267 0.116360 V\n0.375767 0.623201 0.883012 V\n0.144247 0.632733 0.616360 V\n0.124233 0.376799 0.383012 V\n0.135429 0.888889 0.874991 V\n0.864571 0.388889 0.625009 V\n0.875767 0.876799 0.116988 V\n0.855753 0.132733 0.883640 V\n0.607207 0.656215 0.351536 O\n0.655262 0.365694 0.613326 O\n0.616817 0.107500 0.383745 O\n0.595127 0.640701 0.899544 O\n0.634550 0.885835 0.594063 O\n0.608050 0.406083 0.142000 O\n0.646413 0.116248 0.854355 O\n0.642153 0.863817 0.136094 O\n0.353587 0.616248 0.645645 O\n0.357847 0.363817 0.363906 O\n0.404873 0.140701 0.600456 O\n0.391950 0.906083 0.358000 O\n0.383183 0.607500 0.116255 O\n0.365450 0.385835 0.905937 O\n0.392793 0.156215 0.148464 O\n0.344738 0.865694 0.886674 O\n0.116817 0.392500 0.616255 O\n0.134550 0.614165 0.405937 O\n0.155262 0.134306 0.386674 O\n0.146413 0.383752 0.145645 O\n0.107207 0.843785 0.648464 O\n0.095127 0.859299 0.100456 O\n0.142153 0.636183 0.863906 O\n0.108050 0.093917 0.858000 O\n0.891950 0.593917 0.642000 O\n0.857847 0.136183 0.636094 O\n0.904873 0.359299 0.399544 O\n0.844738 0.634306 0.113326 O\n0.865450 0.114165 0.094063 O\n0.853587 0.883752 0.354355 O\n0.892793 0.343785 0.851536 O\n0.883183 0.892500 0.883745 O\n",
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{
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"structure_string": "Mn1 Co9 O10\n1.0\n1.526522 7.963423 0.000000\n-1.526522 7.963423 0.000000\n0.000000 2.345833 8.314485\nMn Co O\n1 9 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.201589 0.201589 0.898591 Co\n0.399609 0.399609 0.797924 Co\n0.200002 0.200002 0.400647 Co\n0.398114 0.398114 0.303002 Co\n0.601886 0.601886 0.696998 Co\n0.799998 0.799998 0.599353 Co\n0.600391 0.600391 0.202076 Co\n0.798411 0.798411 0.101409 Co\n0.000000 0.000000 0.500000 Co\n0.200984 0.200984 0.650240 O\n0.398783 0.398783 0.549259 O\n0.198228 0.198228 0.150287 O\n0.396026 0.396026 0.053257 O\n0.603974 0.603974 0.946743 O\n0.801772 0.801772 0.849713 O\n0.601217 0.601217 0.450741 O\n0.799016 0.799016 0.349760 O\n0.999818 0.999818 0.744081 O\n0.000182 0.000182 0.255919 O\n",
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{
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"elements": [
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],
"chemical_system": "Ca-H-O-P-Zn",
"density": 3.199061027089322,
"density_atomic": 0.0985197854928927,
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"volume_molar": 6.11262065774031,
"formula_full": "Ca2 Zn1 P2 H4 O10",
"formula_reduced": "Ca2ZnP2(H2O5)2",
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"energy_uncorrected": -118.97216,
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},
{
"id": "mp-753287",
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"structure_string": "Ca1 Cd1 O2\n1.0\n3.400000 0.000000 0.000000\n0.000000 3.400000 0.000000\n0.000000 0.000000 4.803348\nCa Cd O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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],
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"density": 5.5171509079720735,
"density_atomic": 0.07203741249763182,
"volume": 55.52670287999999,
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"formula_full": "Ca1 Cd1 O2",
"formula_reduced": "CaCdO2",
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"updated_at": "2021-11-28T01:36:31.313000Z",
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},
{
"id": "mp-1182885",
"created_at": "2022-09-04T14:44:08.948025Z",
"structure_string": "Al4 Cu16\n1.0\n6.292111 0.000000 0.000000\n0.000000 6.292111 0.000000\n0.000000 0.000000 6.292111\nAl Cu\n4 16\ndirect\n0.436278 0.936278 0.563722 Al\n0.936278 0.563722 0.436278 Al\n0.563722 0.436278 0.936278 Al\n0.063722 0.063722 0.063722 Al\n0.809730 0.309730 0.190270 Cu\n0.309730 0.190270 0.809730 Cu\n0.190270 0.809730 0.309730 Cu\n0.690270 0.690270 0.690270 Cu\n0.046078 0.876933 0.702288 Cu\n0.297712 0.546078 0.623067 Cu\n0.376933 0.797712 0.953922 Cu\n0.546078 0.623067 0.297712 Cu\n0.797712 0.953922 0.376933 Cu\n0.876933 0.702288 0.046078 Cu\n0.953922 0.376933 0.797712 Cu\n0.702288 0.046078 0.876933 Cu\n0.623067 0.297712 0.546078 Cu\n0.453922 0.123067 0.202288 Cu\n0.202288 0.453922 0.123067 Cu\n0.123067 0.202288 0.453922 Cu\n",
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"elements": [
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],
"chemical_system": "Al-Cu",
"density": 7.4969057701586195,
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"volume": 249.10883254548457,
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"formula_full": "Al4 Cu16",
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"updated_at": "2021-11-28T01:36:29.262000Z",
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}
]
}