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{
"id": "mp-559099",
"created_at": "2022-09-04T14:48:07.023729Z",
"structure_string": "K12 Cu4 N20 O60\n1.0\n14.461844 0.000000 0.000000\n0.000000 8.413177 0.000000\n0.000000 0.069152 11.939582\nK Cu N O\n12 4 20 60\ndirect\n0.527763 0.725923 0.050858 K\n0.040382 0.738360 0.956360 K\n0.972237 0.725923 0.550858 K\n0.540382 0.261640 0.543640 K\n0.771392 0.609812 0.286734 K\n0.459618 0.738360 0.456360 K\n0.228608 0.390188 0.713266 K\n0.728608 0.609812 0.786734 K\n0.027763 0.274077 0.449142 K\n0.472237 0.274077 0.949142 K\n0.959618 0.261640 0.043640 K\n0.271392 0.390188 0.213266 K\n0.773376 0.079282 0.680038 Cu\n0.226624 0.920718 0.319962 Cu\n0.726624 0.079282 0.180038 Cu\n0.273376 0.920718 0.819962 Cu\n0.206499 0.142425 0.969726 N\n0.804846 0.347688 0.551963 N\n0.706499 0.857575 0.530274 N\n0.368067 0.963167 0.170054 N\n0.695154 0.347688 0.051963 N\n0.131933 0.963167 0.670054 N\n0.304846 0.652312 0.948037 N\n0.923446 0.037779 0.802419 N\n0.793501 0.857575 0.030274 N\n0.868067 0.036833 0.329946 N\n0.423446 0.962221 0.697581 N\n0.995511 0.461230 0.760710 N\n0.576554 0.037779 0.302419 N\n0.631933 0.036833 0.829946 N\n0.076554 0.962221 0.197581 N\n0.195154 0.652312 0.448037 N\n0.504489 0.461230 0.260710 N\n0.293501 0.142425 0.469726 N\n0.495511 0.538770 0.739290 N\n0.004489 0.538770 0.239290 N\n0.489472 0.951223 0.631136 O\n0.845738 0.212465 0.572603 O\n0.919575 0.536625 0.761353 O\n0.860177 0.148836 0.802527 O\n0.639823 0.148836 0.302527 O\n0.961316 0.565094 0.148146 O\n0.843376 0.795842 0.957625 O\n0.538684 0.565094 0.648146 O\n0.843672 0.440995 0.485399 O\n0.345738 0.787535 0.927397 O\n0.586152 0.924999 0.235319 O\n0.989472 0.048777 0.868864 O\n0.469673 0.415798 0.168794 O\n0.080425 0.463375 0.238647 O\n0.580425 0.536625 0.261353 O\n0.270732 0.623025 0.400625 O\n0.800455 0.950484 0.289644 O\n0.624067 0.177554 0.795936 O\n0.461316 0.434906 0.351854 O\n0.308261 0.993397 0.443985 O\n0.229268 0.623025 0.900625 O\n0.420574 0.024805 0.099763 O\n0.086152 0.075001 0.264681 O\n0.419575 0.463375 0.738647 O\n0.729268 0.376975 0.599375 O\n0.969673 0.584202 0.331206 O\n0.770638 0.784747 0.579193 O\n0.413848 0.075001 0.764681 O\n0.691739 0.006603 0.556015 O\n0.010528 0.951223 0.131136 O\n0.199545 0.049516 0.710356 O\n0.038684 0.434906 0.851854 O\n0.154262 0.787535 0.427397 O\n0.156624 0.204158 0.042375 O\n0.729362 0.784747 0.079193 O\n0.656328 0.440995 0.985399 O\n0.191739 0.993397 0.943985 O\n0.808261 0.006603 0.056015 O\n0.229362 0.215253 0.420807 O\n0.770732 0.376975 0.099375 O\n0.913848 0.924999 0.735319 O\n0.920574 0.975195 0.400237 O\n0.270638 0.215253 0.920807 O\n0.124067 0.822446 0.704064 O\n0.875933 0.177554 0.295936 O\n0.343376 0.204158 0.542375 O\n0.156328 0.559005 0.514601 O\n0.360177 0.851164 0.697473 O\n0.079426 0.024805 0.599763 O\n0.139823 0.851164 0.197473 O\n0.656624 0.795842 0.457625 O\n0.375933 0.822446 0.204064 O\n0.654262 0.212465 0.072603 O\n0.579426 0.975195 0.900237 O\n0.530327 0.584202 0.831206 O\n0.510528 0.048777 0.368864 O\n0.300455 0.049516 0.210356 O\n0.343672 0.559005 0.014601 O\n0.030327 0.415798 0.668794 O\n0.699545 0.950484 0.789644 O\n",
"nsites": 96,
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"elements": [
"K",
"Cu",
"N",
"O"
],
"chemical_system": "Cu-K-N-O",
"density": 2.2443918788537074,
"density_atomic": 0.06608431795630533,
"volume": 1452.6895785392653,
"volume_molar": 9.112813669321387,
"formula_full": "K12 Cu4 N20 O60",
"formula_reduced": "K3Cu(NO3)5",
"formula_anonymous": "AB3C5D15",
"energy": -608.65853737,
"energy_per_atom": -6.340193097604167,
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"updated_at": "2021-11-28T01:38:31.484000Z",
"spacegroup": 14
},
{
"id": "mp-558631",
"created_at": "2022-09-04T14:48:07.026647Z",
"structure_string": "Mn6 P4 O16\n1.0\n6.777374 0.000000 0.000000\n0.000000 5.316205 0.000000\n0.000000 4.510284 9.060741\nMn P O\n6 4 16\ndirect\n0.656400 0.784807 0.127657 Mn\n0.343600 0.215193 0.872343 Mn\n0.843600 0.784807 0.627657 Mn\n0.500000 0.500000 0.500000 Mn\n0.156400 0.215193 0.372343 Mn\n0.000000 0.500000 0.000000 Mn\n0.833446 0.156402 0.807467 P\n0.666554 0.156402 0.307467 P\n0.166554 0.843598 0.192533 P\n0.333446 0.843598 0.692533 P\n0.872697 0.859170 0.817068 O\n0.627303 0.859170 0.317068 O\n0.486461 0.264095 0.362989 O\n0.290933 0.631210 0.855144 O\n0.709067 0.368790 0.144856 O\n0.343367 0.870088 0.088720 O\n0.127303 0.140830 0.182932 O\n0.372697 0.140830 0.682932 O\n0.656633 0.129912 0.911280 O\n0.209067 0.631210 0.355144 O\n0.790933 0.368790 0.644856 O\n0.513539 0.735905 0.637011 O\n0.013539 0.264095 0.862989 O\n0.986461 0.735905 0.137011 O\n0.843367 0.129912 0.411280 O\n0.156633 0.870088 0.588720 O\n",
"nsites": 26,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6089677899796215,
"density_atomic": 0.07964278894519228,
"volume": 326.45767864674355,
"volume_molar": 7.561438819205908,
"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -221.88195561,
"energy_per_atom": -8.533921369615385,
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"updated_at": "2021-11-28T01:38:28.845000Z",
"spacegroup": 14
},
{
"id": "mp-1110599",
"created_at": "2022-09-04T14:48:07.027786Z",
"structure_string": "Rb2 Ti1 Ag1 F6\n1.0\n0.000000 4.450885 4.450885\n4.450885 0.000000 4.450885\n4.450885 4.450885 0.000000\nRb Ti Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ag\n0.223982 0.223982 0.776018 F\n0.223982 0.776018 0.776018 F\n0.776018 0.776018 0.223982 F\n0.223982 0.776018 0.223982 F\n0.776018 0.223982 0.776018 F\n0.776018 0.223982 0.223982 F\n",
"nsites": 10,
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"elements": [
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"Ti",
"Ag",
"F"
],
"chemical_system": "Ag-F-Rb-Ti",
"density": 4.149395327338839,
"density_atomic": 0.05670624427563914,
"volume": 176.34742218849388,
"volume_molar": 10.619889990822573,
"formula_full": "Rb2 Ti1 Ag1 F6",
"formula_reduced": "Rb2TiAgF6",
"formula_anonymous": "ABC2D6",
"energy": -53.47527846,
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"updated_at": "2021-11-28T01:38:30.325000Z",
"spacegroup": 225
},
{
"id": "mp-1174830",
"created_at": "2022-09-04T14:48:07.032330Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.997531 0.000000 0.000000\n1.485105 6.287465 0.000000\n0.669298 1.745274 9.738119\nLi Mn Co O\n6 3 1 10\ndirect\n0.886476 0.205364 0.692528 Li\n0.106164 0.802215 0.300942 Li\n0.485451 0.012677 0.498351 Li\n0.707968 0.582960 0.102596 Li\n0.315578 0.393580 0.911721 Li\n0.381705 0.211839 0.193152 Li\n0.002883 0.006603 0.007466 Mn\n0.197568 0.599046 0.595902 Mn\n0.615466 0.794346 0.803654 Mn\n0.790744 0.391972 0.389048 Co\n0.490609 0.076639 0.868003 O\n0.635656 0.677043 0.449704 O\n0.030209 0.885152 0.654144 O\n0.225638 0.494952 0.263257 O\n0.853700 0.281398 0.044701 O\n0.360347 0.315937 0.545530 O\n0.521712 0.913842 0.130600 O\n0.941517 0.126554 0.358983 O\n0.180129 0.715603 0.946713 O\n0.770479 0.512279 0.743006 O\n",
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"elements": [
"Li",
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8487464992517344,
"density_atomic": 0.10897218389678363,
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"formula_full": "Li6 Mn3 Co1 O10",
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"spacegroup": 1
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{
"id": "mp-1208757",
"created_at": "2022-09-04T14:48:07.032800Z",
"structure_string": "Sr2 Tm1 Cu2 Bi2 O8\n1.0\n-1.881367 1.881367 15.185061\n1.881367 -1.881367 15.185061\n1.881367 1.881367 -15.185061\nSr Tm Cu Bi O\n2 1 2 2 8\ndirect\n0.115311 0.115311 0.000000 Sr\n0.884689 0.884689 0.000000 Sr\n0.000000 0.000000 0.000000 Tm\n0.447449 0.447449 0.000000 Cu\n0.552551 0.552551 0.000000 Cu\n0.294664 0.294664 0.000000 Bi\n0.705336 0.705336 0.000000 Bi\n0.547319 0.047319 0.500000 O\n0.452681 0.952681 0.500000 O\n0.047319 0.547319 0.500000 O\n0.952681 0.452681 0.500000 O\n0.203169 0.203169 0.000000 O\n0.796831 0.796831 0.000000 O\n0.365158 0.365158 0.000000 O\n0.634842 0.634842 0.000000 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 7.856721433865473,
"density_atomic": 0.06976983289108145,
"volume": 214.99263189316628,
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"formula_full": "Sr2 Tm1 Cu2 Bi2 O8",
"formula_reduced": "Sr2TmCu2(BiO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -95.9120243,
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"updated_at": "2021-11-28T01:38:25.130000Z",
"spacegroup": 139
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{
"id": "mp-1224874",
"created_at": "2022-09-04T14:48:07.033710Z",
"structure_string": "Gd2 Si3\n1.0\n1.990569 -3.447767 0.000000\n1.990569 3.447767 0.000000\n0.000000 0.000000 8.000023\nGd Si\n2 3\ndirect\n0.000000 0.000000 0.242659 Gd\n0.000000 0.000000 0.757341 Gd\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.666667 0.333333 0.500000 Si\n",
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"formula_full": "Gd2 Si3",
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{
"id": "mp-1209986",
"created_at": "2022-09-04T14:48:07.036622Z",
"structure_string": "Na2 Li2 Er4 F16\n1.0\n4.172953 -5.264057 0.000000\n4.172953 5.264057 0.000000\n0.000000 0.000000 7.083412\nNa Li Er F\n2 2 4 16\ndirect\n0.655393 0.655393 0.250000 Na\n0.344607 0.344607 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.075598 0.450137 0.250000 Er\n0.924402 0.549863 0.750000 Er\n0.450137 0.075598 0.250000 Er\n0.549863 0.924402 0.750000 Er\n0.088831 0.088831 0.250000 F\n0.911169 0.911169 0.750000 F\n0.934867 0.657093 0.050238 F\n0.065133 0.342907 0.949762 F\n0.657093 0.934867 0.449762 F\n0.342907 0.065133 0.550238 F\n0.388200 0.388200 0.250000 F\n0.611800 0.611800 0.750000 F\n0.745563 0.306075 0.250000 F\n0.254437 0.693925 0.750000 F\n0.306075 0.745563 0.250000 F\n0.693925 0.254437 0.750000 F\n0.065133 0.342907 0.550238 F\n0.934867 0.657093 0.449762 F\n0.342907 0.065133 0.949762 F\n0.657093 0.934867 0.050238 F\n",
"nsites": 24,
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"elements": [
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"Er",
"F"
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"density": 5.5113630781568625,
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"volume": 311.19784080110634,
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"formula_full": "Na2 Li2 Er4 F16",
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{
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{
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{
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{
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"structure_string": "Ba4 Zr4 S12\n1.0\n7.088308 0.000000 0.000000\n0.000000 7.154960 0.000000\n0.000000 0.000000 10.076777\nBa Zr S\n4 4 12\ndirect\n0.008603 0.042741 0.250000 Ba\n0.508603 0.457259 0.750000 Ba\n0.491397 0.542741 0.250000 Ba\n0.991397 0.957259 0.750000 Ba\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.560908 0.993829 0.250000 S\n0.060908 0.506171 0.750000 S\n0.939092 0.493829 0.250000 S\n0.439092 0.006171 0.750000 S\n0.786623 0.213183 0.968211 S\n0.286623 0.286817 0.031789 S\n0.713377 0.713183 0.531789 S\n0.213377 0.786817 0.468211 S\n0.213377 0.786817 0.031789 S\n0.713377 0.713183 0.968211 S\n0.286623 0.286817 0.468211 S\n0.786623 0.213183 0.531789 S\n",
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]
}