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{
"id": "mp-1030462",
"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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"spacegroup": 156
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{
"id": "mp-975906",
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"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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},
{
"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,
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"volume": 465.5835232788769,
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"formula_full": "Pu12 S8",
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},
{
"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",
"formula_anonymous": "AB2C2D2E10",
"energy": -122.54700621,
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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",
"nsites": 24,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.9075155429149144,
"density_atomic": 0.08811542926822603,
"volume": 272.37000601725805,
"volume_molar": 6.834377145991563,
"formula_full": "Li2 Fe6 O4 F12",
"formula_reduced": "LiFe3(OF3)2",
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"spacegroup": 14
},
{
"id": "mp-973839",
"created_at": "2022-09-04T14:44:08.678258Z",
"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",
"nsites": 4,
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"formula_full": "Pd1 Au3",
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"spacegroup": 139
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{
"id": "mp-773325",
"created_at": "2022-09-04T14:44:08.682571Z",
"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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"formula_full": "Li8 V12 O32",
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{
"id": "mp-1176471",
"created_at": "2022-09-04T14:44:08.687569Z",
"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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"volume": 202.1474199013068,
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"formula_full": "Mn1 Co9 O10",
"formula_reduced": "MnCo9O10",
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{
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"structure_string": "Ca2 Zn1 P2 H4 O10\n1.0\n5.519485 -0.003966 -0.710560\n-2.108392 5.087330 -1.722269\n0.005912 0.000016 6.869457\nCa Zn P H O\n2 1 2 4 10\ndirect\n0.149446 0.298434 0.761234 Ca\n0.850554 0.701566 0.238766 Ca\n0.500000 0.000000 0.000000 Zn\n0.166423 0.339268 0.244000 P\n0.833577 0.660732 0.756000 P\n0.418045 0.827877 0.312374 H\n0.581955 0.172123 0.687626 H\n0.641945 0.126960 0.396416 H\n0.358055 0.873040 0.603584 H\n0.393093 0.339943 0.129009 O\n0.606907 0.660057 0.870991 O\n0.911284 0.262816 0.071034 O\n0.088716 0.737184 0.928966 O\n0.133065 0.162054 0.374211 O\n0.866935 0.837946 0.625789 O\n0.226210 0.630904 0.384980 O\n0.773790 0.369096 0.615020 O\n0.429339 0.049100 0.722498 O\n0.570661 0.950900 0.277502 O\n",
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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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"structure_string": "Ca12 Nb8 Co4 O36\n1.0\n5.500451 0.000000 0.000000\n0.000000 9.725955 0.000000\n0.000000 9.468965 13.883743\nCa Nb Co O\n12 8 4 36\ndirect\n0.485790 0.451073 0.399658 Ca\n0.992161 0.212994 0.772717 Ca\n0.014210 0.451073 0.899658 Ca\n0.507839 0.212994 0.272717 Ca\n0.981746 0.877373 0.431857 Ca\n0.514210 0.548927 0.600342 Ca\n0.492161 0.787006 0.727283 Ca\n0.985790 0.548927 0.100342 Ca\n0.481746 0.122627 0.068143 Ca\n0.518254 0.877373 0.931857 Ca\n0.018254 0.122627 0.568143 Ca\n0.007839 0.787006 0.227283 Ca\n0.010398 0.826776 0.840079 Nb\n0.003226 0.675826 0.660422 Nb\n0.989602 0.173224 0.159921 Nb\n0.489602 0.826776 0.340079 Nb\n0.996774 0.324174 0.339578 Nb\n0.503226 0.324174 0.839578 Nb\n0.510398 0.173224 0.659921 Nb\n0.496774 0.675826 0.160422 Nb\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.808476 0.120211 0.409595 O\n0.700262 0.312897 0.119635 O\n0.298020 0.220809 0.411891 O\n0.798020 0.779191 0.088109 O\n0.809812 0.658558 0.947336 O\n0.593186 0.728004 0.261929 O\n0.701980 0.779191 0.588109 O\n0.906814 0.728004 0.761929 O\n0.898823 0.064958 0.095489 O\n0.597004 0.391459 0.924990 O\n0.201980 0.220809 0.911891 O\n0.200262 0.687103 0.380365 O\n0.291968 0.014342 0.219043 O\n0.101177 0.935042 0.904511 O\n0.191524 0.879789 0.590405 O\n0.205379 0.546049 0.250851 O\n0.299738 0.687103 0.880365 O\n0.097004 0.608541 0.575010 O\n0.791968 0.985658 0.280957 O\n0.309812 0.341442 0.552664 O\n0.690188 0.658558 0.447336 O\n0.799738 0.312897 0.619635 O\n0.093186 0.271996 0.238071 O\n0.705379 0.453951 0.249149 O\n0.794621 0.453951 0.749149 O\n0.308476 0.879789 0.090405 O\n0.398823 0.935042 0.404511 O\n0.190188 0.341442 0.052664 O\n0.708032 0.985658 0.780957 O\n0.601177 0.064958 0.595489 O\n0.902996 0.391459 0.424990 O\n0.208032 0.014342 0.719043 O\n0.294621 0.546049 0.750851 O\n0.406814 0.271996 0.738071 O\n0.402996 0.608541 0.075010 O\n0.691524 0.120211 0.909595 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Co-Nb-O",
"density": 4.551641392096121,
"density_atomic": 0.08078191205958532,
"volume": 742.7405278021096,
"volume_molar": 7.454813344301663,
"formula_full": "Ca12 Nb8 Co4 O36",
"formula_reduced": "Ca3Nb2CoO9",
"formula_anonymous": "AB2C3D9",
"energy": -494.73258155,
"energy_per_atom": -8.245543025833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.44858155,
"band_gap": 2.1471000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.289000Z",
"spacegroup": 14
},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.054736685497257,
"density_atomic": 0.06490316761694878,
"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy": -220.63615191,
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"formation_energy": null,
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"band_gap": 3.937,
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"total_magnetization": 0.0011584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.512000Z",
"spacegroup": 146
}
]
}