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{
"id": "mp-1247682",
"created_at": "2022-09-04T14:43:43.506792Z",
"structure_string": "Sr4 Ca28 Mn32 O80\n1.0\n11.056363 -0.028542 -0.142190\n-0.036432 15.359036 -0.006431\n-0.139422 0.000189 11.181829\nSr Ca Mn O\n4 28 32 80\ndirect\n0.006450 0.116394 0.504414 Sr\n0.514119 0.376366 0.988847 Sr\n0.240483 0.387048 0.264173 Sr\n0.229944 0.120788 0.249902 Sr\n0.002420 0.109452 0.007090 Ca\n0.003359 0.611481 0.507876 Ca\n0.000819 0.612137 0.009947 Ca\n0.541232 0.129287 0.479962 Ca\n0.545046 0.128642 0.979960 Ca\n0.543122 0.629723 0.481778 Ca\n0.544128 0.628605 0.982623 Ca\n0.516814 0.373484 0.490306 Ca\n0.516631 0.872526 0.988629 Ca\n0.518130 0.873819 0.489472 Ca\n0.961377 0.383980 0.005479 Ca\n0.957874 0.383523 0.503897 Ca\n0.958095 0.882065 0.005875 Ca\n0.959271 0.883394 0.504650 Ca\n0.232365 0.395129 0.766228 Ca\n0.231914 0.892231 0.273721 Ca\n0.231855 0.891104 0.770614 Ca\n0.760531 0.377725 0.258492 Ca\n0.756854 0.373548 0.756617 Ca\n0.755935 0.874037 0.258277 Ca\n0.752431 0.874663 0.754509 Ca\n0.228525 0.117310 0.751236 Ca\n0.227777 0.620256 0.244478 Ca\n0.224891 0.621084 0.746370 Ca\n0.776796 0.122547 0.250620 Ca\n0.783385 0.122385 0.753948 Ca\n0.781508 0.622782 0.253434 Ca\n0.780908 0.622304 0.754129 Ca\n0.991716 0.995200 0.253306 Mn\n0.994623 0.994096 0.756652 Mn\n0.996405 0.497696 0.255694 Mn\n0.993440 0.496549 0.754198 Mn\n0.505898 0.987926 0.230182 Mn\n0.506944 0.990109 0.736478 Mn\n0.508732 0.496748 0.236338 Mn\n0.502265 0.492665 0.732380 Mn\n0.242780 0.997744 0.017953 Mn\n0.248616 0.997261 0.526197 Mn\n0.241944 0.504103 0.017516 Mn\n0.243130 0.502467 0.520878 Mn\n0.744840 0.000966 0.996036 Mn\n0.743878 0.002503 0.497373 Mn\n0.748750 0.503350 0.998238 Mn\n0.743795 0.502833 0.499130 Mn\n0.268310 0.244990 0.955526 Mn\n0.271504 0.247080 0.476767 Mn\n0.270298 0.744031 0.960017 Mn\n0.272764 0.742999 0.460696 Mn\n0.759210 0.246907 0.002516 Mn\n0.753071 0.247884 0.503950 Mn\n0.757071 0.747268 0.002689 Mn\n0.756583 0.746838 0.503319 Mn\n0.989750 0.252991 0.262584 Mn\n0.996683 0.252930 0.762739 Mn\n0.995036 0.752466 0.262187 Mn\n0.993523 0.752588 0.760264 Mn\n0.516491 0.251599 0.251947 Mn\n0.513472 0.247332 0.748618 Mn\n0.513668 0.746534 0.250254 Mn\n0.513504 0.746107 0.750715 Mn\n0.591951 0.250613 0.097409 O\n0.589585 0.254831 0.594075 O\n0.588576 0.755342 0.093200 O\n0.587928 0.755094 0.593534 O\n0.400275 0.201076 0.358068 O\n0.402122 0.187086 0.852213 O\n0.399810 0.682300 0.350531 O\n0.399324 0.684107 0.852898 O\n0.893806 0.239521 0.411084 O\n0.908198 0.233210 0.918330 O\n0.905563 0.733582 0.418425 O\n0.906123 0.733947 0.917860 O\n0.143376 0.248789 0.342930 O\n0.165747 0.254547 0.800719 O\n0.162130 0.752634 0.310494 O\n0.159833 0.752814 0.809979 O\n0.656004 0.226362 0.357015 O\n0.659181 0.228961 0.854772 O\n0.659803 0.727171 0.356129 O\n0.659564 0.725455 0.856360 O\n0.856966 0.273568 0.149078 O\n0.859828 0.271268 0.648314 O\n0.856802 0.772999 0.149704 O\n0.855679 0.773129 0.649913 O\n0.357157 0.514252 0.155550 O\n0.345368 0.511325 0.666578 O\n0.349949 0.002490 0.160679 O\n0.347599 0.002224 0.675795 O\n0.858072 0.483943 0.145003 O\n0.847024 0.481413 0.640509 O\n0.845748 0.979994 0.136204 O\n0.856313 0.982522 0.645717 O\n0.154212 0.005958 0.380108 O\n0.146759 0.007292 0.870744 O\n0.150748 0.512100 0.369589 O\n0.150941 0.511935 0.870096 O\n0.623809 0.026616 0.342475 O\n0.633621 0.026457 0.845142 O\n0.633071 0.527714 0.349336 O\n0.625269 0.521435 0.848449 O\n0.880010 0.013897 0.387446 O\n0.886063 0.015555 0.893599 O\n0.886414 0.516226 0.393882 O\n0.886325 0.518135 0.891385 O\n0.098795 0.475899 0.122128 O\n0.095858 0.471539 0.621799 O\n0.098380 0.971730 0.123695 O\n0.099981 0.968884 0.626484 O\n0.604998 0.499314 0.093863 O\n0.591117 0.496593 0.585019 O\n0.592646 0.994994 0.082398 O\n0.592055 0.996258 0.585887 O\n0.990821 0.377479 0.294985 O\n0.990738 0.375324 0.799027 O\n0.991837 0.874381 0.297673 O\n0.989692 0.874992 0.799944 O\n0.481159 0.377237 0.280418 O\n0.470659 0.372273 0.770650 O\n0.477398 0.872654 0.285596 O\n0.485133 0.872370 0.784640 O\n0.995858 0.127435 0.219743 O\n0.003071 0.125574 0.728328 O\n0.999785 0.627114 0.221426 O\n0.998332 0.627759 0.717883 O\n0.220006 0.131147 0.030194 O\n0.239192 0.128612 0.545159 O\n0.215556 0.633839 0.038413 O\n0.218308 0.632311 0.539759 O\n0.752678 0.123736 0.038953 O\n0.751310 0.125843 0.541351 O\n0.754540 0.626942 0.041464 O\n0.750654 0.625346 0.543769 O\n0.300532 0.379266 0.493451 O\n0.285969 0.377117 0.988243 O\n0.301410 0.874956 0.489315 O\n0.298278 0.876076 0.981076 O\n0.738076 0.376831 0.466443 O\n0.748051 0.375114 0.966510 O\n0.741369 0.874792 0.467344 O\n0.740379 0.875270 0.962240 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 3.9452074727862834,
"density_atomic": 0.07584827469575092,
"volume": 1898.5270341036114,
"volume_molar": 7.93972016391477,
"formula_full": "Sr4 Ca28 Mn32 O80",
"formula_reduced": "SrCa7Mn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.02785611,
"energy_per_atom": -7.743249000763888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1006.69185611,
"band_gap": 0.0909999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.980000Z",
"spacegroup": 1
},
{
"id": "mp-1223066",
"created_at": "2022-09-04T14:43:43.531232Z",
"structure_string": "La4 Mn3 Sb8\n1.0\n-3.133899 3.133899 10.694659\n3.133899 -3.133899 10.694659\n3.133899 3.133899 -10.694659\nLa Mn Sb\n4 3 8\ndirect\n0.620644 0.119415 0.000000 La\n0.119415 0.620644 0.000000 La\n0.880585 0.880585 0.501229 La\n0.379356 0.379356 0.498771 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250062 0.250062 0.000000 Sb\n0.749938 0.749938 0.000000 Sb\n0.250000 0.750000 0.500000 Sb\n0.750000 0.250000 0.500000 Sb\n0.325856 0.822150 0.000000 Sb\n0.822150 0.325856 0.000000 Sb\n0.177850 0.177850 0.503706 Sb\n0.674144 0.674144 0.496294 Sb\n",
"nsites": 15,
"nelements": 3,
"elements": [
"La",
"Mn",
"Sb"
],
"chemical_system": "La-Mn-Sb",
"density": 6.697270659783821,
"density_atomic": 0.035702147053748044,
"volume": 420.1427991828656,
"volume_molar": 16.86772717319753,
"formula_full": "La4 Mn3 Sb8",
"formula_reduced": "La4Mn3Sb8",
"formula_anonymous": "A3B4C8",
"energy": -91.48259848,
"energy_per_atom": -6.098839898666666,
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"updated_at": "2021-11-28T01:36:17.970000Z",
"spacegroup": 121
},
{
"id": "mp-1216143",
"created_at": "2022-09-04T14:43:43.582729Z",
"structure_string": "Y2 Mg3 Zn3\n1.0\n8.165751 -2.458756 0.000000\n8.165751 2.458756 0.000000\n7.425405 0.000000 4.193844\nY Mg Zn\n2 3 3\ndirect\n0.993602 0.993602 0.993602 Y\n0.505555 0.505555 0.505555 Y\n0.753487 0.753487 0.753487 Mg\n0.247491 0.247491 0.247491 Mg\n0.376585 0.376585 0.376585 Mg\n0.873868 0.873868 0.873868 Zn\n0.120000 0.120000 0.120000 Zn\n0.629413 0.629413 0.629413 Zn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Zn"
],
"chemical_system": "Mg-Y-Zn",
"density": 4.407149686539323,
"density_atomic": 0.047504653429474235,
"volume": 168.40455455331045,
"volume_molar": 12.67694915181418,
"formula_full": "Y2 Mg3 Zn3",
"formula_reduced": "Y2(MgZn)3",
"formula_anonymous": "A2B3C3",
"energy": -23.69869989,
"energy_per_atom": -2.96233748625,
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"total_magnetization": 3.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.985000Z",
"spacegroup": 160
},
{
"id": "mp-1228880",
"created_at": "2022-09-04T14:43:43.787943Z",
"structure_string": "Al2 Ni8 Ge2\n1.0\n0.000000 -3.828395 0.000000\n-5.019173 0.000000 0.000000\n0.000000 0.000000 -7.340219\nAl Ni Ge\n2 8 2\ndirect\n0.750000 0.810981 0.890178 Al\n0.750000 0.310981 0.609822 Al\n0.750000 0.446860 0.283173 Ni\n0.750000 0.946860 0.216827 Ni\n0.250000 0.564956 0.726731 Ni\n0.250000 0.064956 0.773269 Ni\n0.750000 0.335095 0.938381 Ni\n0.750000 0.835095 0.561619 Ni\n0.250000 0.659442 0.069595 Ni\n0.250000 0.159442 0.430405 Ni\n0.250000 0.182666 0.099948 Ge\n0.250000 0.682666 0.400052 Ge\n",
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"nelements": 3,
"elements": [
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"Ni",
"Ge"
],
"chemical_system": "Al-Ge-Ni",
"density": 7.873741004238131,
"density_atomic": 0.08507918539164792,
"volume": 141.04507400676192,
"volume_molar": 7.078277409777812,
"formula_full": "Al2 Ni8 Ge2",
"formula_reduced": "AlNi4Ge",
"formula_anonymous": "ABC4",
"energy": -68.0232404,
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"updated_at": "2021-11-28T01:36:27.876000Z",
"spacegroup": 26
},
{
"id": "mp-16370",
"created_at": "2022-09-04T14:43:43.860508Z",
"structure_string": "Th4 Ge2\n1.0\n-3.705525 3.705525 3.047364\n3.705525 -3.705525 3.047364\n3.705525 3.705525 -3.047364\nTh Ge\n4 2\ndirect\n0.836348 0.663652 0.500000 Th\n0.336348 0.836348 0.172695 Th\n0.163652 0.336348 0.500000 Th\n0.663652 0.163652 0.827305 Th\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ge-Th",
"density": 10.649762264010873,
"density_atomic": 0.03584820636833484,
"volume": 167.37239063932284,
"volume_molar": 16.799001596128477,
"formula_full": "Th4 Ge2",
"formula_reduced": "Th2Ge",
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"energy": -42.35732855,
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"updated_at": "2021-11-28T01:36:20.729000Z",
"spacegroup": 140
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{
"id": "mp-729572",
"created_at": "2022-09-04T14:43:44.049489Z",
"structure_string": "Cs8 B48 O4 F48\n1.0\n9.995043 0.000000 0.000000\n0.000000 10.531568 0.000000\n0.000000 0.000000 15.407647\nCs B O F\n8 48 4 48\ndirect\n0.957096 0.004758 0.114999 Cs\n0.542904 0.995242 0.614999 Cs\n0.457096 0.495242 0.885001 Cs\n0.042904 0.504758 0.385001 Cs\n0.918137 0.186496 0.788988 Cs\n0.581863 0.813504 0.288988 Cs\n0.418137 0.313504 0.211012 Cs\n0.081863 0.686496 0.711012 Cs\n0.956033 0.505718 0.950935 B\n0.543967 0.494282 0.450935 B\n0.456033 0.994282 0.049065 B\n0.043967 0.005718 0.549065 B\n0.805425 0.588262 0.981775 B\n0.694575 0.411738 0.481775 B\n0.305425 0.911738 0.018225 B\n0.194575 0.088262 0.518225 B\n0.965993 0.646336 0.016144 B\n0.534007 0.353664 0.516144 B\n0.465993 0.853664 0.983856 B\n0.034007 0.146336 0.483856 B\n0.072668 0.510517 0.038932 B\n0.427332 0.489483 0.538932 B\n0.572668 0.989483 0.961068 B\n0.927332 0.010517 0.461068 B\n0.973206 0.369736 0.019696 B\n0.526794 0.630264 0.519696 B\n0.473206 0.130264 0.980304 B\n0.026794 0.869736 0.480304 B\n0.810789 0.418659 0.984380 B\n0.689211 0.581341 0.484380 B\n0.310789 0.081341 0.015620 B\n0.189211 0.918659 0.515620 B\n0.731170 0.503180 0.071367 B\n0.768830 0.496820 0.571367 B\n0.231170 0.996820 0.928633 B\n0.268830 0.003180 0.428633 B\n0.828127 0.643880 0.090936 B\n0.671873 0.356120 0.590936 B\n0.328127 0.856120 0.909064 B\n0.171873 0.143880 0.409064 B\n0.992809 0.596337 0.126349 B\n0.507191 0.403663 0.626349 B\n0.492809 0.903663 0.873651 B\n0.007191 0.096337 0.373651 B\n0.997921 0.425767 0.128187 B\n0.502079 0.574233 0.628187 B\n0.497921 0.074233 0.871813 B\n0.002079 0.925767 0.371813 B\n0.835908 0.368252 0.094711 B\n0.664092 0.631748 0.594711 B\n0.335908 0.131748 0.905289 B\n0.164092 0.868252 0.405289 B\n0.847486 0.508243 0.159940 B\n0.652514 0.491757 0.659940 B\n0.347486 0.991757 0.840060 B\n0.152514 0.008243 0.340060 B\n0.869715 0.868635 0.807727 O\n0.630285 0.131365 0.307727 O\n0.369715 0.631365 0.192273 O\n0.130285 0.368635 0.692273 O\n0.997721 0.502235 0.864140 F\n0.502279 0.497765 0.364140 F\n0.497721 0.997765 0.135860 F\n0.002279 0.002235 0.635860 F\n0.731574 0.652081 0.919461 F\n0.768426 0.347919 0.419461 F\n0.231574 0.847919 0.080539 F\n0.268426 0.152081 0.580539 F\n0.009689 0.761290 0.982702 F\n0.490311 0.238710 0.482702 F\n0.509689 0.738710 0.017298 F\n0.990311 0.261290 0.517298 F\n0.210565 0.511530 0.026366 F\n0.289435 0.488470 0.526366 F\n0.710565 0.988470 0.973634 F\n0.789435 0.011530 0.473634 F\n0.022714 0.255340 0.987037 F\n0.477286 0.744660 0.487037 F\n0.522714 0.244660 0.012963 F\n0.977286 0.755340 0.512963 F\n0.742006 0.345728 0.923112 F\n0.757994 0.654272 0.423112 F\n0.242006 0.154272 0.076888 F\n0.257994 0.845728 0.576888 F\n0.593220 0.497129 0.085378 F\n0.906780 0.502871 0.585378 F\n0.093220 0.002871 0.914622 F\n0.406780 0.997129 0.414622 F\n0.771629 0.756684 0.122622 F\n0.728371 0.243316 0.622622 F\n0.271629 0.743316 0.877378 F\n0.228371 0.256684 0.377378 F\n0.064256 0.666105 0.187352 F\n0.435744 0.333895 0.687352 F\n0.564256 0.833895 0.812648 F\n0.935744 0.166105 0.312648 F\n0.076384 0.362628 0.189812 F\n0.423616 0.637372 0.689812 F\n0.576384 0.137372 0.810188 F\n0.923616 0.862628 0.310188 F\n0.784042 0.254304 0.126382 F\n0.715958 0.745696 0.626382 F\n0.284042 0.245696 0.873618 F\n0.215958 0.754304 0.373618 F\n0.803987 0.511711 0.245931 F\n0.696013 0.488289 0.745931 F\n0.303987 0.988289 0.754069 F\n0.196013 0.011711 0.254069 F\n",
"nsites": 108,
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"elements": [
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"O",
"F"
],
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"density": 2.6190954769458323,
"density_atomic": 0.06659011002877209,
"volume": 1621.862465061788,
"volume_molar": 9.043596349965435,
"formula_full": "Cs8 B48 O4 F48",
"formula_reduced": "Cs2B12OF12",
"formula_anonymous": "AB2C12D12",
"energy": -646.16013872,
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"updated_at": "2021-11-28T01:36:24.347000Z",
"spacegroup": 19
},
{
"id": "mp-12611",
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