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{
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{
"id": "mp-864661",
"created_at": "2022-09-04T14:40:53.649979Z",
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{
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"structure_string": "K1 Na1 Ti4 Bi2 O12\n1.0\n2.789591 4.938034 0.000000\n-2.789591 4.938034 0.000000\n0.000000 3.159082 9.129906\nK Na Ti Bi O\n1 1 4 2 12\ndirect\n0.865227 0.865227 0.378074 K\n0.361034 0.361034 0.879797 Na\n0.494463 0.494463 0.502136 Ti\n0.228365 0.228365 0.256473 Ti\n0.728105 0.728105 0.758287 Ti\n0.995620 0.995620 0.000732 Ti\n0.567538 0.567538 0.142279 Bi\n0.066845 0.066845 0.645644 Bi\n0.133712 0.133712 0.120680 O\n0.394866 0.394866 0.362278 O\n0.630394 0.630394 0.624576 O\n0.894645 0.894645 0.862994 O\n0.884815 0.382668 0.872930 O\n0.155016 0.634396 0.119099 O\n0.380653 0.881772 0.372735 O\n0.651623 0.137046 0.623461 O\n0.382668 0.884815 0.872930 O\n0.634396 0.155016 0.119099 O\n0.881772 0.380653 0.372735 O\n0.137046 0.651623 0.623461 O\n",
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{
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"created_at": "2022-09-04T14:40:53.675019Z",
"structure_string": "Ba4 La8 W4 O28\n1.0\n5.900260 0.000000 0.000000\n0.000000 9.034691 0.000000\n0.000000 3.423246 12.534668\nBa La W O\n4 8 4 28\ndirect\n0.764860 0.320024 0.802461 Ba\n0.235140 0.320024 0.302461 Ba\n0.731265 0.284929 0.532365 Ba\n0.268735 0.284929 0.032365 Ba\n0.764244 0.997962 0.083667 La\n0.235756 0.997962 0.583667 La\n0.738359 0.608320 0.251576 La\n0.261641 0.608320 0.751576 La\n0.730235 0.870291 0.796154 La\n0.269765 0.870291 0.296154 La\n0.767933 0.736857 0.536012 La\n0.232067 0.736857 0.036012 La\n0.776832 0.520432 0.006056 W\n0.223168 0.520432 0.506056 W\n0.725855 0.081808 0.329569 W\n0.274145 0.081808 0.829569 W\n0.732586 0.296636 0.324975 O\n0.267414 0.296636 0.824975 O\n0.990408 0.499227 0.126659 O\n0.009592 0.499227 0.626659 O\n0.488040 0.109497 0.708620 O\n0.511960 0.109497 0.208620 O\n0.518596 0.508406 0.101288 O\n0.481404 0.508406 0.601288 O\n0.705635 0.857385 0.344730 O\n0.294365 0.857385 0.844730 O\n0.798710 0.745392 0.984560 O\n0.201290 0.745392 0.484560 O\n0.778855 0.303373 0.012727 O\n0.221145 0.303373 0.512727 O\n0.987677 0.095241 0.235951 O\n0.012323 0.095241 0.735951 O\n0.943468 0.542874 0.416692 O\n0.056532 0.542874 0.916692 O\n0.591140 0.561815 0.876749 O\n0.408860 0.561815 0.376749 O\n0.099987 0.032828 0.962473 O\n0.900013 0.032828 0.462473 O\n0.557544 0.056864 0.917331 O\n0.442456 0.056864 0.417331 O\n0.488554 0.808222 0.156792 O\n0.511446 0.808222 0.656792 O\n0.986957 0.798019 0.676295 O\n0.013043 0.798019 0.176295 O\n",
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"formula_full": "Ba4 La8 W4 O28",
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"spacegroup": 7
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{
"id": "mp-558204",
"created_at": "2022-09-04T14:40:53.687651Z",
"structure_string": "Er2 P2 H10 C2 O14\n1.0\n6.486366 0.000000 0.000000\n-0.092816 6.887901 0.000000\n-0.851109 -2.899591 7.124956\nEr P H C O\n2 2 10 2 14\ndirect\n0.123543 0.220536 0.933615 Er\n0.876457 0.779464 0.066385 Er\n0.671501 0.251387 0.020259 P\n0.328499 0.748613 0.979741 P\n0.484069 0.884765 0.594096 H\n0.721801 0.677607 0.653608 H\n0.523905 0.739654 0.392499 H\n0.515931 0.115235 0.405904 H\n0.278199 0.322393 0.346392 H\n0.476095 0.260346 0.607501 H\n0.626455 0.293946 0.203773 H\n0.162160 0.520054 0.316040 H\n0.837840 0.479946 0.683960 H\n0.373545 0.706054 0.796227 H\n0.057866 0.904906 0.502587 C\n0.942134 0.095094 0.497413 C\n0.148606 0.915918 0.658713 O\n0.785882 0.621479 0.746908 O\n0.805300 0.056459 0.962212 O\n0.589207 0.801073 0.522679 O\n0.465368 0.220261 0.893933 O\n0.947538 0.248485 0.653805 O\n0.819830 0.431083 0.024754 O\n0.180170 0.568917 0.975246 O\n0.534632 0.779739 0.106067 O\n0.194700 0.943541 0.037788 O\n0.851394 0.084082 0.341287 O\n0.052462 0.751515 0.346195 O\n0.214118 0.378521 0.253092 O\n0.410793 0.198927 0.477321 O\n",
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"density": 3.414496316803273,
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"formula_full": "Er2 P2 H10 C2 O14",
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"formula_anonymous": "ABCD5E7",
"energy": -202.03657789,
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{
"id": "mp-1216318",
"created_at": "2022-09-04T14:40:53.911973Z",
"structure_string": "Y3 Th3 Mn23\n1.0\n-6.067666 0.000000 -6.067666\n6.067666 -6.067666 0.000000\n0.005646 -6.062019 6.062019\nY Th Mn\n3 3 23\ndirect\n0.705552 0.706555 0.292442 Y\n0.293445 0.294448 0.292442 Y\n0.293445 0.706555 0.292442 Y\n0.291770 0.291525 0.708720 Th\n0.708475 0.708230 0.708720 Th\n0.708475 0.291525 0.708720 Th\n0.680790 0.319210 0.042370 Mn\n0.676467 0.323533 0.318843 Mn\n0.676467 0.034092 0.318843 Mn\n0.965908 0.323533 0.318843 Mn\n0.323003 0.676997 0.969010 Mn\n0.319944 0.680056 0.676655 Mn\n0.319944 0.963233 0.676655 Mn\n0.036767 0.680056 0.676655 Mn\n0.003312 0.996688 0.009937 Mn\n0.877428 0.122572 0.632284 Mn\n0.876063 0.123937 0.121235 Mn\n0.876063 0.630890 0.121235 Mn\n0.369110 0.123937 0.121235 Mn\n0.123076 0.876924 0.369228 Mn\n0.121597 0.878403 0.876061 Mn\n0.121597 0.367133 0.876061 Mn\n0.632867 0.878403 0.876061 Mn\n0.493238 0.001394 0.490451 Mn\n0.998606 0.506762 0.490451 Mn\n0.998606 0.001394 0.490451 Mn\n0.011087 0.501552 0.007983 Mn\n0.498448 0.988913 0.007983 Mn\n0.498448 0.501552 0.007983 Mn\n",
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"density": 8.2863882980015,
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"formula_full": "Y3 Th3 Mn23",
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:40:53.924023Z",
"structure_string": "Y1 Ag1 Se2\n1.0\n4.112599 0.000000 0.000000\n0.000000 4.112599 0.000000\n0.000000 0.000000 5.729677\nY Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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"structure_string": "Li2 Mn3 V1 O8\n1.0\n5.146762 -2.975851 0.000000\n5.146762 2.975851 0.000000\n3.426130 0.000000 4.858650\nLi Mn V O\n2 3 1 8\ndirect\n0.878598 0.878598 0.878598 Li\n0.121402 0.121402 0.121402 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n0.739462 0.739462 0.739462 O\n0.742022 0.742022 0.292102 O\n0.742022 0.292102 0.742022 O\n0.292102 0.742022 0.742022 O\n0.707898 0.257978 0.257978 O\n0.257978 0.707898 0.257978 O\n0.257978 0.257978 0.707898 O\n0.260538 0.260538 0.260538 O\n",
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"formula_full": "Li2 Mn3 V1 O8",
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{
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"structure_string": "Dy3 Zn11\n1.0\n-2.219452 4.414093 6.471535\n2.219452 -4.414093 6.471535\n2.219452 4.414093 -6.471535\nDy Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Dy\n0.293780 0.293780 0.000000 Dy\n0.706220 0.706220 0.000000 Dy\n0.500000 0.000000 0.500000 Zn\n0.682048 0.500000 0.182048 Zn\n0.317952 0.500000 0.817952 Zn\n0.699455 0.340518 0.358937 Zn\n0.300545 0.659482 0.641063 Zn\n0.981582 0.340518 0.641063 Zn\n0.018418 0.659482 0.358937 Zn\n0.417973 0.137942 0.280031 Zn\n0.582027 0.862058 0.719969 Zn\n0.857911 0.137942 0.719969 Zn\n0.142089 0.862058 0.280031 Zn\n",
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"density": 7.903172770195151,
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"volume": 253.60308462516912,
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{
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"structure_string": "Cs2 Ta2 Cl12\n1.0\n3.325288 6.318156 0.000000\n-3.325288 6.318156 0.000000\n0.000000 2.654470 12.562188\nCs Ta Cl\n2 2 12\ndirect\n0.881935 0.118065 0.750000 Cs\n0.118065 0.881935 0.250000 Cs\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.463025 0.706857 0.601814 Cl\n0.536975 0.293143 0.398186 Cl\n0.293143 0.536975 0.898186 Cl\n0.706857 0.463025 0.101814 Cl\n0.373318 0.194864 0.654868 Cl\n0.626682 0.805136 0.345132 Cl\n0.805136 0.626682 0.845132 Cl\n0.194864 0.373318 0.154868 Cl\n0.801344 0.884419 0.038922 Cl\n0.198656 0.115581 0.961078 Cl\n0.115581 0.198656 0.461078 Cl\n0.884419 0.801344 0.538922 Cl\n",
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{
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"structure_string": "Ba4 Pr2 Ru2 O12\n1.0\n6.070386 0.000000 0.000000\n0.000000 6.073439 0.000000\n0.000000 6.062282 8.664156\nBa Pr Ru O\n4 2 2 12\ndirect\n0.495681 0.250733 0.749887 Ba\n0.995681 0.749267 0.750113 Ba\n0.504319 0.749267 0.250113 Ba\n0.004319 0.250733 0.249887 Ba\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.261598 0.702581 0.493905 O\n0.761598 0.297419 0.006095 O\n0.738402 0.297419 0.506095 O\n0.238402 0.702581 0.993905 O\n0.803327 0.768030 0.493303 O\n0.303327 0.231970 0.006697 O\n0.196673 0.231970 0.506697 O\n0.696673 0.768030 0.993303 O\n0.001287 0.283516 0.729872 O\n0.501287 0.716484 0.770128 O\n0.998713 0.716484 0.270128 O\n0.498713 0.283516 0.229872 O\n",
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"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000013 -0.000203 4.925207\n9.098859 0.000190 0.000014\n0.000128 6.416428 -0.000296\nLi Co P O\n4 4 4 16\ndirect\n0.459886 0.162320 0.750036 Li\n0.959908 0.337656 0.250025 Li\n0.040093 0.662344 0.749977 Li\n0.540119 0.837681 0.249966 Li\n0.999996 0.000000 0.500002 Co\n0.500000 0.499999 0.500002 Co\n0.999999 0.000000 0.000001 Co\n0.499997 0.500000 0.999999 Co\n0.470726 0.178936 0.249982 P\n0.970717 0.321063 0.750014 P\n0.029285 0.678938 0.249984 P\n0.529275 0.821065 0.750017 P\n0.777861 0.135039 0.249992 O\n0.277848 0.364979 0.750006 O\n0.722159 0.635017 0.249999 O\n0.222136 0.864963 0.750005 O\n0.924115 0.148925 0.749985 O\n0.424082 0.351087 0.249965 O\n0.575914 0.648914 0.750041 O\n0.075881 0.851079 0.250016 O\n0.335184 0.119693 0.050173 O\n0.335228 0.119717 0.449845 O\n0.835143 0.380312 0.550187 O\n0.835225 0.380273 0.949865 O\n0.164773 0.619726 0.050129 O\n0.164863 0.619684 0.449807 O\n0.664775 0.880286 0.550155 O\n0.664812 0.880306 0.949826 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.7154670171970636,
"density_atomic": 0.0973763034194428,
"volume": 287.54428969635063,
"volume_molar": 6.184400668877289,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -203.01172201,
"energy_per_atom": -7.250418643214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.46772201,
"band_gap": 2.8356000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.317000Z",
"spacegroup": 62
},
{
"id": "mp-1079204",
"created_at": "2022-09-04T14:40:53.742493Z",
"structure_string": "Sm2 Cu4 Sn4\n1.0\n4.462743 0.000000 0.000000\n0.000000 4.462743 0.000000\n0.000000 0.000000 10.532967\nSm Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.238343 Sm\n0.500000 0.000000 0.761657 Sm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.634423 Cu\n0.500000 0.000000 0.365577 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.872416 Sn\n0.500000 0.000000 0.127584 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sm-Sn",
"density": 8.151243917836531,
"density_atomic": 0.04767004057248133,
"volume": 209.7753616298103,
"volume_molar": 12.632967557146207,
"formula_full": "Sm2 Cu4 Sn4",
"formula_reduced": "Sm(CuSn)2",
"formula_anonymous": "AB2C2",
"energy": -45.76729832,
"energy_per_atom": -4.576729832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.76729832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.163000Z",
"spacegroup": 129
}
]
}