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{
"count": 146323,
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"results": [
{
"id": "mp-1186759",
"created_at": "2022-09-04T14:42:51.086228Z",
"structure_string": "Ta2 Os1 Ru1\n1.0\n0.000000 3.186234 3.186234\n3.186234 0.000000 3.186234\n3.186234 3.186234 0.000000\nTa Os Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"formula_full": "Ta2 Os1 Ru1",
"formula_reduced": "Ta2OsRu",
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},
{
"id": "mp-1030535",
"created_at": "2022-09-04T14:42:51.096462Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.645630 -2.850315 0.000000\n1.645630 2.850315 0.000000\n0.000000 0.000000 36.941627\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093416 Mo\n0.000000 0.000000 0.470928 Mo\n0.333333 0.666667 0.281418 W\n0.333333 0.666667 0.657156 W\n0.000000 0.000000 0.327295 Se\n0.000000 0.000000 0.703024 Se\n0.333333 0.666667 0.047764 Se\n0.333333 0.666667 0.139063 Se\n0.000000 0.000000 0.235542 Se\n0.000000 0.000000 0.611283 Se\n0.333333 0.666667 0.429410 S\n0.333333 0.666667 0.512449 S\n",
"nsites": 12,
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"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.52502,
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"updated_at": "2021-11-28T01:35:48.294000Z",
"spacegroup": 156
},
{
"id": "mp-774621",
"created_at": "2022-09-04T14:42:51.097272Z",
"structure_string": "Li10 Mn2 O8\n1.0\n6.623327 0.179491 0.000065\n0.179494 6.623329 -0.000021\n0.000045 -0.000015 4.606918\nLi Mn O\n10 2 8\ndirect\n0.038204 0.955366 0.776406 Li\n0.218207 0.277498 0.676238 Li\n0.277501 0.218195 0.176230 Li\n0.455361 0.538209 0.723603 Li\n0.480952 0.980958 0.749984 Li\n0.538203 0.455357 0.223600 Li\n0.718210 0.777497 0.323774 Li\n0.777495 0.718215 0.823769 Li\n0.955368 0.038205 0.276406 Li\n0.980951 0.480944 0.249977 Li\n0.253694 0.753691 0.250011 Mn\n0.753716 0.253728 0.749990 Mn\n0.006289 0.236898 0.962756 O\n0.236891 0.006274 0.462751 O\n0.266568 0.482291 0.392286 O\n0.482311 0.266581 0.892276 O\n0.506283 0.736885 0.037265 O\n0.766581 0.982320 0.607719 O\n0.736890 0.506298 0.537246 O\n0.982303 0.766572 0.107711 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.5266278323186673,
"density_atomic": 0.09903439587626642,
"volume": 201.9500378937839,
"volume_molar": 6.080857773418503,
"formula_full": "Li10 Mn2 O8",
"formula_reduced": "Li5MnO4",
"formula_anonymous": "AB4C5",
"energy": -118.18717769,
"energy_per_atom": -5.9093588845,
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"updated_at": "2021-11-28T01:35:50.756000Z",
"spacegroup": 41
},
{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.104680849299869,
"density_atomic": 0.10033334172851929,
"volume": 548.1727116078553,
"volume_molar": 6.002133145624346,
"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
"formula_anonymous": "A2B3C4D6E16F24",
"energy": -324.37088961,
"energy_per_atom": -5.897652538363636,
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"updated_at": "2021-11-28T01:35:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-1184421",
"created_at": "2022-09-04T14:45:41.242994Z",
"structure_string": "Gd6 Cd2\n1.0\n3.500643 -6.063292 0.000000\n3.500643 6.063292 0.000000\n0.000000 0.000000 5.550108\nGd Cd\n6 2\ndirect\n0.172380 0.344760 0.250000 Gd\n0.655240 0.827620 0.250000 Gd\n0.172380 0.827620 0.250000 Gd\n0.827620 0.655240 0.750000 Gd\n0.344760 0.172380 0.750000 Gd\n0.827620 0.172380 0.750000 Gd\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Gd",
"density": 8.234247477768934,
"density_atomic": 0.03395488393161198,
"volume": 235.6067544248621,
"volume_molar": 17.735712989415905,
"formula_full": "Gd6 Cd2",
"formula_reduced": "Gd3Cd",
"formula_anonymous": "AB3",
"energy": -87.3187259,
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"updated_at": "2021-11-28T01:37:18.700000Z",
"spacegroup": 194
},
{
"id": "mp-657353",
"created_at": "2022-09-04T14:42:51.088604Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n14.525476 0.000000 0.000000\n0.000000 5.617628 0.000000\n0.000000 3.324978 9.296239\nBa Zn Se O\n4 4 8 24\ndirect\n0.263087 0.307371 0.848158 Ba\n0.236913 0.307371 0.348158 Ba\n0.736913 0.692629 0.151842 Ba\n0.763087 0.692629 0.651842 Ba\n0.576041 0.243123 0.507134 Zn\n0.423959 0.756877 0.492866 Zn\n0.076041 0.756877 0.992866 Zn\n0.923959 0.243123 0.007134 Zn\n0.540364 0.154845 0.215167 Se\n0.040364 0.845155 0.284833 Se\n0.369899 0.841349 0.169511 Se\n0.959636 0.154845 0.715167 Se\n0.630101 0.158651 0.830489 Se\n0.869899 0.158651 0.330489 Se\n0.459636 0.845155 0.784833 Se\n0.130101 0.841349 0.669511 Se\n0.655479 0.317810 0.640467 O\n0.605272 0.892704 0.514214 O\n0.394728 0.107296 0.485786 O\n0.579032 0.368671 0.296852 O\n0.420968 0.631329 0.703148 O\n0.079032 0.631329 0.203148 O\n0.344521 0.682190 0.359533 O\n0.325695 0.149477 0.132169 O\n0.920968 0.368671 0.796852 O\n0.865130 0.111988 0.629102 O\n0.674305 0.850523 0.867831 O\n0.894728 0.892704 0.014214 O\n0.634870 0.111988 0.129102 O\n0.555715 0.831904 0.402641 O\n0.844521 0.317810 0.140467 O\n0.134870 0.888012 0.370898 O\n0.105272 0.107296 0.985786 O\n0.825695 0.850523 0.367831 O\n0.944285 0.831904 0.902641 O\n0.444285 0.168096 0.597359 O\n0.055715 0.168096 0.097359 O\n0.365130 0.888012 0.870898 O\n0.174305 0.149477 0.632169 O\n0.155479 0.682190 0.859533 O\n",
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],
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"formula_full": "Ba4 Zn4 Se8 O24",
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"spacegroup": 14
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{
"id": "mp-753682",
"created_at": "2022-09-04T14:42:52.007007Z",
"structure_string": "Fe4 O4\n1.0\n-3.045924 3.045860 0.000155\n-3.045924 -3.045860 0.000156\n-3.046200 0.000000 5.464367\nFe O\n4 4\ndirect\n0.500000 0.000002 0.500000 Fe\n0.250001 0.249999 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.750002 0.749998 0.000000 Fe\n0.374994 0.374995 0.249998 O\n0.874993 0.874993 0.249999 O\n0.125004 0.125006 0.750002 O\n0.625007 0.625007 0.750001 O\n",
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"formula_full": "Fe4 O4",
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}
]
}