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{
"id": "jvasp-28782",
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{
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"updated_at": "2022-09-04T14:37:30.639007Z",
"structure_string": "Ba2 Y1 Tl1 Sn2 O7\n1.0\n4.227226 0.000000 0.000000\n0.000000 4.227226 -0.000000\n0.000000 -0.000000 12.906522\nBa Y Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.190141 Ba\n0.500000 0.500000 0.809858 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.369445 Sn\n0.000000 0.000000 0.630555 Sn\n0.000000 0.000000 0.211479 O\n0.000000 0.500000 0.391624 O\n0.500000 0.000000 0.391624 O\n0.500000 0.000000 0.608376 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.608376 O\n0.000000 0.000000 0.788521 O\n",
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{
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"updated_at": "2022-09-04T14:37:31.567855Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n8.522503 -0.000000 4.920470\n2.840835 8.035093 4.920470\n-0.000000 -0.000000 9.840938\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.907484 0.342515 0.342516 Na\n0.092515 0.657484 0.092516 Na\n0.092515 0.092515 0.657485 Na\n0.657484 0.657484 0.092516 Na\n0.657484 0.092515 0.657485 Na\n0.092515 0.657484 0.657485 Na\n0.342515 0.907484 0.907485 Na\n0.907484 0.342515 0.907485 Na\n0.657484 0.092515 0.092516 Na\n0.342515 0.907484 0.342516 Na\n0.342515 0.342515 0.907485 Na\n0.907484 0.907484 0.342516 Na\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.718052 0.345843 0.718053 C\n0.345842 0.718052 0.718053 C\n0.718052 0.718052 0.718053 C\n0.281947 0.654157 0.281948 C\n0.281947 0.281947 0.654158 C\n0.654157 0.281947 0.281948 C\n0.281947 0.281947 0.281948 C\n0.718052 0.718052 0.345843 C\n0.874999 0.875000 0.875001 S\n0.125000 0.125000 0.125000 S\n0.309386 0.396917 0.138115 O\n0.936912 0.936912 0.689263 O\n0.063087 0.310737 0.063088 O\n0.063087 0.063087 0.310738 O\n0.936912 0.936912 0.936913 O\n0.689262 0.936912 0.936913 O\n0.936912 0.689262 0.936913 O\n0.310737 0.063087 0.063088 O\n0.063087 0.063087 0.063088 O\n0.603082 0.690613 0.344420 O\n0.344419 0.861885 0.603083 O\n0.861885 0.344419 0.690614 O\n0.690613 0.344419 0.603083 O\n0.690613 0.861885 0.344420 O\n0.861885 0.603082 0.344420 O\n0.344419 0.603082 0.690614 O\n0.603082 0.344419 0.861885 O\n0.861884 0.690613 0.603083 O\n0.690613 0.603082 0.861886 O\n0.396917 0.309386 0.655581 O\n0.655581 0.138115 0.396918 O\n0.138115 0.655581 0.309387 O\n0.309386 0.655581 0.396918 O\n0.309386 0.138115 0.655581 O\n0.138115 0.396917 0.655581 O\n0.655581 0.396917 0.309387 O\n0.396917 0.655581 0.138115 O\n0.655581 0.309386 0.138115 O\n0.344419 0.690613 0.861886 O\n0.138115 0.309386 0.396918 O\n0.603082 0.861885 0.690614 O\n0.396917 0.138115 0.309387 O\n",
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{
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"created_at": "2022-09-04T14:37:31.134812Z",
"updated_at": "2022-09-04T14:37:31.134841Z",
"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.663495 -4.613308 -0.000000\n2.663495 4.613308 -0.000000\n-0.000000 0.000000 7.009164\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666666 0.819014 Na\n0.666666 0.333332 0.180986 Na\n0.000000 0.000000 0.000000 Mg\n0.666666 0.333332 0.744202 P\n0.333332 0.666666 0.255798 P\n0.874764 0.231385 0.822295 O\n0.356620 0.125234 0.822295 O\n0.768612 0.643378 0.822295 O\n0.666666 0.333332 0.524884 O\n0.333332 0.666666 0.475116 O\n0.231386 0.356620 0.177704 O\n0.643378 0.874764 0.177704 O\n0.125234 0.768613 0.177704 O\n",
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{
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"structure_string": "Ba1 Y1 Cu1 Sn1 O5\n1.0\n3.984833 0.000000 0.000000\n0.000000 3.984833 -0.000000\n0.000000 0.000000 8.403723\nBa Y Cu Sn O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.032592 Ba\n0.000000 0.000000 0.442628 Y\n0.500000 0.500000 0.277872 Cu\n0.500000 0.500000 0.700023 Sn\n0.000000 0.500000 0.618280 O\n0.500000 0.000000 0.618280 O\n0.000000 0.500000 0.279597 O\n0.500000 0.000000 0.279597 O\n0.500000 0.500000 0.939046 O\n",
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"structure_string": "Al2 Zn2 H8 O4 F10\n1.0\n5.658254 -0.000000 2.998557\n1.772758 5.996645 3.492639\n-0.170962 0.005293 7.160425\nAl Zn H O F\n2 2 8 4 10\ndirect\n0.500000 0.500000 0.000001 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 -0.000000 0.000000 Zn\n0.000001 0.499999 0.500000 Zn\n0.285318 0.700923 0.482371 H\n0.031389 0.982370 0.200924 H\n0.968611 0.017628 0.799077 H\n0.968611 0.799076 0.017630 H\n0.714682 0.299076 0.517629 H\n0.285318 0.482370 0.700923 H\n0.031389 0.200923 0.982371 H\n0.714682 0.517628 0.299077 H\n0.862463 0.931072 0.931074 O\n0.775390 0.431073 0.431074 O\n0.224611 0.568926 0.568926 O\n0.137537 0.068926 0.068926 O\n0.819012 0.410667 0.845307 F\n0.180988 0.589331 0.154693 F\n0.180988 0.154692 0.589332 F\n0.574987 0.089331 0.654693 F\n0.574987 0.654692 0.089332 F\n0.425013 0.910667 0.345307 F\n0.557327 0.250000 0.250000 F\n0.442674 0.749999 0.750000 F\n0.425013 0.345306 0.910668 F\n0.819012 0.845306 0.410669 F\n",
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{
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"created_at": "2022-09-04T14:37:07.906000Z",
"updated_at": "2022-09-04T14:37:07.906019Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350703 -0.000000 0.000000\n-1.675351 2.901744 0.000333\n0.000000 0.003931 34.839234\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333166 0.666332 0.719660 Te\n0.333397 0.666794 0.610075 Te\n0.333437 0.666873 0.095266 Mo\n0.333236 0.666473 0.465324 Mo\n0.666719 0.333439 0.277447 Mo\n0.666616 0.333233 0.664929 W\n0.333333 0.666666 0.325229 Se\n0.666622 0.333247 0.417501 Se\n0.666541 0.333083 0.513126 Se\n0.333423 0.666846 0.229626 Se\n0.666841 0.333683 0.051731 S\n0.666659 0.333318 0.138834 S\n",
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{
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"updated_at": "2022-09-04T14:37:30.054246Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
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{
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"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.215849750362551,
"density_atomic": 0.0672266521893736,
"volume": 238.0008445895673,
"volume_molar": 8.957966169482866,
"formula_full": "Sr4 Mn2 Cu2 S2 O6",
"formula_reduced": "Sr2MnCuSO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.453163851422414,
"spacegroup": 129
},
{
"id": "jvasp-55752",
"created_at": "2022-09-04T14:37:07.136913Z",
"updated_at": "2022-09-04T14:37:07.136939Z",
"structure_string": "K2 Co1 Pb1 N6 O12\n1.0\n6.360978 0.000000 3.672512\n2.120326 5.997188 3.672512\n0.000000 0.000000 7.345026\nK Co Pb N O\n2 1 1 6 12\ndirect\n0.750002 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pb\n0.809171 0.190831 0.190828 N\n0.190830 0.809171 0.809169 N\n0.190830 0.809171 0.190828 N\n0.809171 0.190831 0.809169 N\n0.809171 0.809171 0.190829 N\n0.190830 0.190831 0.809171 N\n0.357606 0.149228 0.642394 O\n0.850774 0.642393 0.149227 O\n0.149228 0.642393 0.357606 O\n0.642395 0.850771 0.357605 O\n0.149230 0.850771 0.642395 O\n0.357608 0.850771 0.149226 O\n0.642394 0.149228 0.850771 O\n0.357606 0.642393 0.850772 O\n0.642393 0.357606 0.149229 O\n0.850771 0.357606 0.642394 O\n0.850772 0.149228 0.357606 O\n0.149228 0.357606 0.850772 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Co",
"Pb",
"N",
"O"
],
"chemical_system": "Co-K-N-O-Pb",
"density": 3.676460863067429,
"density_atomic": 0.07851593133028471,
"volume": 280.1979117773553,
"volume_molar": 7.669960297187706,
"formula_full": "K2 Co1 Pb1 N6 O12",
"formula_reduced": "K2CoPb(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy_above_hull": 3.5200704190909096,
"spacegroup": 202
}
]
}