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{
"id": "mp-1217726",
"created_at": "2022-09-04T14:39:13.852531Z",
"structure_string": "Tb4 V2 Fe2 O12\n1.0\n5.671891 0.000000 0.000000\n0.000000 5.360709 0.000000\n0.000000 5.368120 7.731443\nTb V Fe O\n4 2 2 12\ndirect\n0.569575 0.729891 0.750334 Tb\n0.069575 0.270109 0.749666 Tb\n0.430425 0.270109 0.249666 Tb\n0.930425 0.729891 0.250334 Tb\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.959692 0.862562 0.751212 O\n0.459692 0.137438 0.748788 O\n0.040308 0.137438 0.248788 O\n0.540308 0.862562 0.251212 O\n0.803551 0.247883 0.942894 O\n0.303551 0.752117 0.557106 O\n0.197367 0.370052 0.442002 O\n0.697367 0.629948 0.057998 O\n0.196449 0.752117 0.057106 O\n0.696449 0.247883 0.442894 O\n0.802633 0.629948 0.557998 O\n0.302633 0.370052 0.942002 O\n",
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"spacegroup": 14
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{
"id": "mp-1299461",
"created_at": "2022-09-04T14:39:13.820471Z",
"structure_string": "Li6 Mn6 Co2 O16\n1.0\n-0.057286 -3.148758 4.907730\n1.712989 -5.766608 -0.003013\n8.754583 5.703445 -0.155137\nLi Mn Co O\n6 6 2 16\ndirect\n0.760994 0.242494 0.243346 Li\n0.239006 0.757519 0.756586 Li\n0.244858 0.246940 0.252715 Li\n0.755151 0.752984 0.747276 Li\n0.253296 0.756944 0.247701 Li\n0.746722 0.243096 0.752289 Li\n0.000133 0.500000 0.499994 Mn\n0.999903 0.999790 0.500024 Mn\n0.999879 0.500261 0.999948 Mn\n0.500054 0.999957 0.999940 Mn\n0.499795 0.500377 0.000041 Mn\n0.499829 0.999918 0.500057 Mn\n0.999975 0.000136 0.999990 Co\n0.500085 0.499798 0.499952 Co\n0.363994 0.400531 0.114276 O\n0.851358 0.886241 0.622529 O\n0.148932 0.113301 0.377522 O\n0.635577 0.599764 0.885653 O\n0.866246 0.344577 0.109753 O\n0.372788 0.876084 0.606279 O\n0.374603 0.857013 0.102426 O\n0.866570 0.369090 0.603941 O\n0.873958 0.874413 0.102018 O\n0.373087 0.354204 0.604776 O\n0.627285 0.645458 0.395304 O\n0.126255 0.125709 0.897960 O\n0.133548 0.630640 0.395999 O\n0.625405 0.143388 0.897641 O\n0.627130 0.123729 0.393870 O\n0.133583 0.655645 0.890198 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.195648968462428,
"density_atomic": 0.10172756189908874,
"volume": 294.9053279165313,
"volume_molar": 5.919871318624362,
"formula_full": "Li6 Mn6 Co2 O16",
"formula_reduced": "Li3Mn3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -218.20240375,
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"updated_at": "2021-11-28T01:34:38.135000Z",
"spacegroup": 2
},
{
"id": "mp-1225181",
"created_at": "2022-09-04T14:39:13.835956Z",
"structure_string": "Dy3 Y3 Mn6 O18\n1.0\n3.114710 -5.394836 0.000000\n3.114710 5.394836 0.000000\n0.000000 0.000000 11.572400\nDy Y Mn O\n3 3 6 18\ndirect\n0.333333 0.666667 0.230672 Dy\n0.666667 0.333333 0.773776 Dy\n0.666667 0.333333 0.273873 Dy\n0.333333 0.666667 0.731099 Y\n0.000000 0.000000 0.731160 Y\n0.000000 0.000000 0.231353 Y\n0.666549 0.666918 0.499161 Mn\n0.333082 0.999631 0.499161 Mn\n0.000369 0.333451 0.499161 Mn\n0.666648 0.999705 0.999437 Mn\n0.000295 0.666943 0.999437 Mn\n0.333057 0.333352 0.999437 Mn\n0.666597 0.974664 0.835094 O\n0.025336 0.691933 0.835094 O\n0.308067 0.333403 0.835094 O\n0.665907 0.691756 0.334851 O\n0.308244 0.974151 0.334851 O\n0.025849 0.334093 0.334851 O\n0.666706 0.640286 0.663632 O\n0.359714 0.026419 0.663632 O\n0.973581 0.333294 0.663632 O\n0.666233 0.025939 0.163825 O\n0.974061 0.640294 0.163825 O\n0.359706 0.333767 0.163825 O\n0.666667 0.333333 0.974654 O\n0.666667 0.333333 0.474474 O\n0.333333 0.666667 0.519113 O\n0.000000 0.000000 0.518957 O\n0.000000 0.000000 0.019237 O\n0.333333 0.666667 0.019697 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Dy-Mn-O-Y",
"density": 5.8573568878891775,
"density_atomic": 0.07713863655255145,
"volume": 388.9101666913987,
"volume_molar": 7.8069058893688865,
"formula_full": "Dy3 Y3 Mn6 O18",
"formula_reduced": "DyYMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -268.69768263000003,
"energy_per_atom": -8.956589421,
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"updated_at": "2021-11-28T01:34:30.579000Z",
"spacegroup": 143
},
{
"id": "mp-1079342",
"created_at": "2022-09-04T14:39:13.836997Z",
"structure_string": "Ce3 Zn3 Ni3\n1.0\n3.541935 -6.134811 0.000000\n3.541935 6.134811 0.000000\n0.000000 0.000000 3.812306\nCe Zn Ni\n3 3 3\ndirect\n0.000000 0.415780 0.500000 Ce\n0.584220 0.584220 0.500000 Ce\n0.415780 0.000000 0.500000 Ce\n0.000000 0.761209 0.000000 Zn\n0.238791 0.238791 0.000000 Zn\n0.761209 0.000000 0.000000 Zn\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
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"elements": [
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"Zn",
"Ni"
],
"chemical_system": "Ce-Ni-Zn",
"density": 7.944633873804385,
"density_atomic": 0.054322905018629866,
"volume": 165.67597032805,
"volume_molar": 11.085822376278893,
"formula_full": "Ce3 Zn3 Ni3",
"formula_reduced": "CeZnNi",
"formula_anonymous": "ABC",
"energy": -42.56562037,
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"updated_at": "2021-11-28T01:34:30.535000Z",
"spacegroup": 189
},
{
"id": "mp-1202028",
"created_at": "2022-09-04T14:39:13.843087Z",
"structure_string": "Mg2 H24 C8 S8 O12\n1.0\n0.000000 -5.912660 0.000000\n-8.750325 2.956330 0.000000\n3.203217 0.000000 -13.077876\nMg H C S O\n2 24 8 8 12\ndirect\n0.589375 0.000000 0.250000 Mg\n0.410625 0.000000 0.750000 Mg\n0.735529 0.815077 0.342096 H\n0.920452 0.184923 0.157904 H\n0.264471 0.184923 0.657904 H\n0.079548 0.815077 0.842096 H\n0.706246 0.729899 0.223292 H\n0.976347 0.270101 0.276708 H\n0.293754 0.270101 0.776708 H\n0.023653 0.729899 0.723292 H\n0.489212 0.240537 0.192845 H\n0.248675 0.759463 0.307155 H\n0.510788 0.759463 0.807155 H\n0.751325 0.240537 0.692845 H\n0.243532 0.144263 0.230238 H\n0.099268 0.855737 0.269762 H\n0.756468 0.855737 0.769762 H\n0.900732 0.144263 0.730238 H\n0.658105 0.837042 0.058045 H\n0.821063 0.162958 0.441955 H\n0.341895 0.162958 0.941955 H\n0.178937 0.837042 0.558045 H\n0.402095 0.863351 0.053737 H\n0.538744 0.136649 0.446263 H\n0.597905 0.136649 0.946263 H\n0.461256 0.863351 0.553737 H\n0.383846 0.507530 0.444866 C\n0.876316 0.492470 0.055134 C\n0.616154 0.492470 0.555134 C\n0.123684 0.507530 0.944866 C\n0.386888 0.389277 0.500619 C\n0.997611 0.610723 0.999381 C\n0.613112 0.610723 0.499381 C\n0.002389 0.389277 0.000619 C\n0.206943 0.209641 0.501540 S\n0.997302 0.790359 0.998460 S\n0.793057 0.790359 0.498460 S\n0.002698 0.209641 0.001540 S\n0.197499 0.518877 0.357314 S\n0.678622 0.481123 0.142686 S\n0.802501 0.481123 0.642686 S\n0.321378 0.518877 0.857314 S\n0.755401 0.835534 0.272308 O\n0.919866 0.164466 0.227692 O\n0.244599 0.164466 0.727692 O\n0.080134 0.835534 0.772308 O\n0.409629 0.147566 0.219619 O\n0.262063 0.852434 0.280381 O\n0.590371 0.852434 0.780381 O\n0.737937 0.147567 0.719619 O\n0.556172 0.895746 0.093984 O\n0.660426 0.104254 0.406016 O\n0.443828 0.104254 0.906016 O\n0.339574 0.895746 0.593984 O\n",
"nsites": 54,
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"elements": [
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"H",
"C",
"S",
"O"
],
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"density": 1.5152025271737217,
"density_atomic": 0.0798085563169502,
"volume": 676.6191808500508,
"volume_molar": 7.545733237027598,
"formula_full": "Mg2 H24 C8 S8 O12",
"formula_reduced": "MgH12C4(S2O3)2",
"formula_anonymous": "AB4C4D6E12",
"energy": -301.23981903000004,
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"updated_at": "2021-11-28T01:34:31.700000Z",
"spacegroup": 15
},
{
"id": "mp-1222246",
"created_at": "2022-09-04T14:39:14.021714Z",
"structure_string": "Mg4 Cu6 Ge2\n1.0\n2.573413 -4.369772 0.000000\n2.573413 4.369772 0.000000\n0.000000 0.000000 8.110891\nMg Cu Ge\n4 6 2\ndirect\n0.333040 0.666960 0.294126 Mg\n0.670572 0.329428 0.175878 Mg\n0.670572 0.329428 0.824122 Mg\n0.333040 0.666960 0.705874 Mg\n0.825717 0.174283 0.500000 Cu\n0.664396 0.828887 0.000000 Cu\n0.171113 0.335604 0.000000 Cu\n0.170197 0.829803 0.000000 Cu\n0.999305 0.000695 0.248115 Cu\n0.999305 0.000695 0.751885 Cu\n0.333453 0.170618 0.500000 Ge\n0.829382 0.666547 0.500000 Ge\n",
"nsites": 12,
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],
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"formula_full": "Mg4 Cu6 Ge2",
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{
"id": "mp-1228219",
"created_at": "2022-09-04T14:39:13.847200Z",
"structure_string": "Ba6 Tb2 Ir2 Ru2 O18\n1.0\n2.980506 -5.162388 0.000000\n2.980506 5.162388 0.000000\n0.000000 0.000000 14.775724\nBa Tb Ir Ru O\n6 2 2 2 18\ndirect\n0.333333 0.666667 0.594547 Ba\n0.666667 0.333333 0.404380 Ba\n0.666667 0.333333 0.094547 Ba\n0.333333 0.666667 0.904380 Ba\n0.000000 0.000000 0.250144 Ba\n0.000000 0.000000 0.750144 Ba\n0.000000 0.000000 0.498640 Tb\n0.000000 0.000000 0.998640 Tb\n0.333333 0.666667 0.335244 Ir\n0.666667 0.333333 0.835244 Ir\n0.666667 0.333333 0.663696 Ru\n0.333333 0.666667 0.163696 Ru\n0.490042 0.509958 0.249298 O\n0.490042 0.980084 0.249298 O\n0.019916 0.509958 0.249298 O\n0.509958 0.490042 0.749298 O\n0.509958 0.019916 0.749298 O\n0.980084 0.490042 0.749298 O\n0.176309 0.823691 0.089274 O\n0.176309 0.352618 0.089274 O\n0.647382 0.823691 0.089274 O\n0.824441 0.175559 0.912571 O\n0.824441 0.648883 0.912571 O\n0.351117 0.175559 0.912571 O\n0.823691 0.176309 0.589274 O\n0.823691 0.647382 0.589274 O\n0.352618 0.176309 0.589274 O\n0.175559 0.824441 0.412571 O\n0.175559 0.351117 0.412571 O\n0.648883 0.824441 0.412571 O\n",
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"formula_full": "Ba6 Tb2 Ir2 Ru2 O18",
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{
"id": "mp-1239244",
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"structure_string": "Hf4 Cr4 Ag4 S16\n1.0\n6.611930 0.000000 0.000000\n-0.019874 7.747797 0.000000\n-1.021393 -1.849430 12.646649\nHf Cr Ag S\n4 4 4 16\ndirect\n0.855685 0.296417 0.696214 Hf\n0.144315 0.703583 0.303786 Hf\n0.758497 0.118882 0.001167 Hf\n0.241503 0.881118 0.998833 Hf\n0.638758 0.444428 0.296405 Cr\n0.361242 0.555572 0.703595 Cr\n0.636664 0.953446 0.299214 Cr\n0.363336 0.046554 0.700786 Cr\n0.878541 0.801042 0.695379 Ag\n0.121459 0.198958 0.304621 Ag\n0.735006 0.626246 0.999609 Ag\n0.264994 0.373754 0.000391 Ag\n0.877299 0.335286 0.884066 S\n0.122701 0.664714 0.115934 S\n0.905756 0.859167 0.895599 S\n0.094244 0.140833 0.104401 S\n0.771455 0.218224 0.363595 S\n0.228545 0.781776 0.636405 S\n0.797236 0.712590 0.361253 S\n0.202764 0.287410 0.638747 S\n0.667459 0.037483 0.624045 S\n0.332541 0.962517 0.375955 S\n0.666517 0.529714 0.632020 S\n0.333483 0.470286 0.367980 S\n0.584747 0.924118 0.115315 S\n0.415253 0.075882 0.884685 S\n0.624883 0.391155 0.121338 S\n0.375117 0.608845 0.878662 S\n",
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"volume": 647.8611617762141,
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{
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"structure_string": "Th1 C1\n1.0\n0.000000 2.677302 2.677302\n2.677302 0.000000 2.677302\n2.677302 2.677302 0.000000\nTh C\n1 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 C\n",
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{
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{
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{
"id": "mp-1220191",
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"structure_string": "Pr18 Ga10 Se42\n1.0\n8.244325 -9.181912 0.000000\n8.244325 9.181912 0.000000\n-1.981801 0.000000 12.179855\nPr Ga Se\n18 10 42\ndirect\n0.115343 0.881734 0.744661 Pr\n0.455056 0.221543 0.081278 Pr\n0.781666 0.551985 0.409605 Pr\n0.409605 0.781666 0.551985 Pr\n0.744661 0.115343 0.881734 Pr\n0.081278 0.455056 0.221543 Pr\n0.221543 0.081278 0.455056 Pr\n0.551985 0.409605 0.781666 Pr\n0.881734 0.744661 0.115343 Pr\n0.212754 0.444689 0.583331 Pr\n0.550279 0.782889 0.924391 Pr\n0.880364 0.112158 0.251985 Pr\n0.924391 0.550279 0.782889 Pr\n0.251985 0.880364 0.112158 Pr\n0.583331 0.212754 0.444689 Pr\n0.112158 0.251985 0.880364 Pr\n0.444689 0.583331 0.212754 Pr\n0.782889 0.924391 0.550279 Pr\n0.721994 0.388782 0.054661 Ga\n0.054661 0.721994 0.388782 Ga\n0.388782 0.054661 0.721994 Ga\n0.887995 0.222865 0.554701 Ga\n0.222865 0.554701 0.887995 Ga\n0.554701 0.887995 0.222865 Ga\n0.853031 0.853031 0.853031 Ga\n0.154018 0.154018 0.154018 Ga\n0.653765 0.653765 0.653765 Ga\n0.353015 0.353015 0.353015 Ga\n0.551631 0.394761 0.303359 Se\n0.885559 0.742430 0.653358 Se\n0.229776 0.080713 0.985182 Se\n0.985182 0.229776 0.080713 Se\n0.303359 0.551631 0.394761 Se\n0.653358 0.885559 0.742430 Se\n0.742430 0.653358 0.885559 Se\n0.080713 0.985182 0.229776 Se\n0.394761 0.303359 0.551631 Se\n0.135380 0.279197 0.367177 Se\n0.467133 0.615961 0.712089 Se\n0.781440 0.938471 0.029748 Se\n0.712089 0.467133 0.615961 Se\n0.029748 0.781440 0.938471 Se\n0.367177 0.135380 0.279197 Se\n0.938471 0.029748 0.781440 Se\n0.279197 0.367177 0.135380 Se\n0.615961 0.712089 0.467133 Se\n0.540801 0.448578 0.021346 Se\n0.874139 0.781579 0.358620 Se\n0.205010 0.110098 0.695899 Se\n0.695899 0.205010 0.110098 Se\n0.021346 0.540801 0.448578 Se\n0.358620 0.874139 0.781579 Se\n0.781579 0.358620 0.874139 Se\n0.110098 0.695899 0.205010 Se\n0.448578 0.021346 0.540801 Se\n0.968253 0.064174 0.479419 Se\n0.301719 0.394138 0.814418 Se\n0.634363 0.725637 0.154595 Se\n0.814418 0.301719 0.394138 Se\n0.154595 0.634363 0.725637 Se\n0.479419 0.968253 0.064174 Se\n0.725637 0.154595 0.634363 Se\n0.064174 0.479419 0.968253 Se\n0.394138 0.814418 0.301719 Se\n0.846415 0.515445 0.181316 Se\n0.181316 0.846415 0.515445 Se\n0.515445 0.181316 0.846415 Se\n0.680858 0.015898 0.346564 Se\n0.015898 0.346564 0.680858 Se\n0.346564 0.680858 0.015898 Se\n",
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]
}