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{
"id": "mp-1096165",
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{
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{
"id": "mp-867122",
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"structure_string": "Ac2 Cu1 Si1\n1.0\n0.000000 3.823097 3.823097\n3.823097 0.000000 3.823097\n3.823097 3.823097 0.000000\nAc Cu Si\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n",
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"spacegroup": 225
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{
"id": "mp-755820",
"created_at": "2022-09-04T14:47:39.984814Z",
"structure_string": "Nd4 O8\n1.0\n5.853771 0.000000 0.000000\n0.000000 5.826146 0.000000\n0.000000 0.938056 5.831769\nNd O\n4 8\ndirect\n0.526588 0.286790 0.288242 Nd\n0.973412 0.786790 0.288242 Nd\n0.026588 0.213210 0.711758 Nd\n0.473412 0.713210 0.711758 Nd\n0.837532 0.160672 0.071395 O\n0.662468 0.660672 0.071395 O\n0.253295 0.009820 0.469440 O\n0.246705 0.509820 0.469440 O\n0.753295 0.490180 0.530560 O\n0.746705 0.990180 0.530560 O\n0.337532 0.339328 0.928605 O\n0.162468 0.839328 0.928605 O\n",
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"formula_full": "Nd4 O8",
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{
"id": "mp-849632",
"created_at": "2022-09-04T14:47:39.788892Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.271403 0.000000 0.000000\n-0.065586 -9.073574 0.000000\n2.419191 4.491192 10.161176\nLi Fe B O\n5 8 8 24\ndirect\n0.647132 0.305561 0.586617 Li\n0.390423 0.045820 0.092280 Li\n0.082568 0.411741 0.839085 Li\n0.312098 0.678149 0.332251 Li\n0.581362 0.905598 0.840455 Li\n0.604054 0.592623 0.874871 Fe\n0.898677 0.891910 0.124902 Fe\n0.159651 0.482932 0.620148 Fe\n0.340763 0.035535 0.370881 Fe\n0.652819 0.973754 0.618947 Fe\n0.841982 0.508542 0.365639 Fe\n0.093991 0.092315 0.868373 Fe\n0.398535 0.399859 0.115135 Fe\n0.360694 0.364381 0.374846 B\n0.109012 0.768589 0.878457 B\n0.843669 0.842624 0.368978 B\n0.595959 0.261797 0.864629 B\n0.143938 0.146267 0.624020 B\n0.396575 0.740979 0.125638 B\n0.656004 0.641299 0.621597 B\n0.903883 0.220815 0.124777 B\n0.870522 0.790712 0.917780 O\n0.552955 0.533755 0.662322 O\n0.766820 0.084161 0.115639 O\n0.498243 0.241632 0.387985 O\n0.122691 0.388381 0.409385 O\n0.198456 0.616769 0.835159 O\n0.740726 0.384572 0.863323 O\n0.948609 0.945275 0.323512 O\n0.281686 0.890274 0.156472 O\n0.385613 0.118568 0.587322 O\n0.028199 0.284955 0.635810 O\n0.621824 0.730068 0.079106 O\n0.358683 0.285294 0.903351 O\n0.612543 0.876615 0.416737 O\n0.685974 0.105380 0.824124 O\n0.023901 0.030953 0.652176 O\n0.290208 0.618538 0.142597 O\n0.793461 0.366433 0.169530 O\n0.860023 0.599122 0.560000 O\n0.558679 0.789969 0.646620 O\n0.964962 0.707365 0.365422 O\n0.254991 0.901165 0.888372 O\n0.457911 0.475873 0.333889 O\n0.137986 0.206952 0.084884 O\n",
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"density_atomic": 0.09258996823796607,
"volume": 486.0137751029918,
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"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
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{
"id": "mp-1228484",
"created_at": "2022-09-04T14:47:40.769826Z",
"structure_string": "Ba2 La2 Ni1 W2 O12\n1.0\n-2.861794 -4.956393 -0.000041\n2.862304 -4.956687 0.000390\n0.000868 -3.304687 9.280194\nBa La Ni W O\n2 2 1 2 12\ndirect\n0.133797 0.133759 0.598587 Ba\n0.866216 0.866169 0.401406 Ba\n0.293134 0.293046 0.120735 La\n0.706923 0.706876 0.879277 La\n0.000051 0.000306 0.999882 Ni\n0.417206 0.417160 0.748344 W\n0.582743 0.582883 0.251676 W\n0.116793 0.616962 0.649156 O\n0.616994 0.616977 0.649143 O\n0.616974 0.116771 0.649165 O\n0.883161 0.382988 0.350885 O\n0.382994 0.382993 0.350874 O\n0.382995 0.883157 0.350872 O\n0.317966 0.784550 0.112956 O\n0.784558 0.784578 0.112949 O\n0.784544 0.317960 0.112951 O\n0.682018 0.215427 0.887048 O\n0.215478 0.215448 0.887040 O\n0.215457 0.681990 0.887055 O\n",
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"formula_full": "Ba2 La2 Ni1 W2 O12",
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{
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"created_at": "2022-09-04T14:47:39.394222Z",
"structure_string": "Zn1 Sn3 F6\n1.0\n11.886832 0.000000 0.000000\n5.708255 10.875662 0.000000\n1.966927 0.834988 19.229041\nZn Sn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.605380 0.400616 0.915303 F\n0.394620 0.599384 0.084697 F\n0.003816 0.920088 0.598389 F\n0.996184 0.079912 0.401611 F\n0.917826 0.688291 0.004478 F\n0.082174 0.311709 0.995522 F\n",
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{
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"structure_string": "Li4 Mn1 V3 O8\n1.0\n-2.809913 -2.970055 4.296109\n-6.024627 -0.038986 0.050020\n-2.953931 -3.074412 -4.147260\nLi Mn V O\n4 1 3 8\ndirect\n0.989580 0.510326 0.496873 Li\n0.489522 0.509842 0.496412 Li\n0.492389 0.006723 0.498406 Li\n0.991466 0.009077 0.497121 Li\n0.992889 0.006034 0.997095 Mn\n0.492879 0.005869 0.997223 V\n0.492944 0.505692 0.997829 V\n0.993340 0.505731 0.997890 V\n0.765568 0.984030 0.774746 O\n0.244895 0.989338 0.775972 O\n0.733188 0.520803 0.756996 O\n0.255439 0.479692 0.772438 O\n0.730957 0.531373 0.223268 O\n0.253071 0.490756 0.238468 O\n0.741661 0.021440 0.219328 O\n0.220881 0.026736 0.220638 O\n",
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{
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"structure_string": "Ti2 Re1 Os1\n1.0\n0.000000 3.104570 3.104570\n3.104570 0.000000 3.104570\n3.104570 3.104570 0.000000\nTi Re Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Os\n",
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{
"id": "mp-532329",
"created_at": "2022-09-04T14:47:39.978103Z",
"structure_string": "Fe12 Cu8 S40\n1.0\n5.552284 0.000000 0.000000\n0.007416 5.565151 0.000000\n0.062869 0.093690 27.848154\nFe Cu S\n12 8 40\ndirect\n0.998563 0.990800 0.198994 Fe\n0.997792 0.009235 0.399991 Fe\n0.500038 0.999343 0.700948 Fe\n0.002492 0.994674 0.799330 Fe\n0.002585 0.494834 0.100167 Fe\n0.503911 0.497665 0.001629 Fe\n0.997624 0.507711 0.499194 Fe\n0.002754 0.494091 0.700716 Fe\n0.495318 0.993635 0.099957 Fe\n0.498388 0.999956 0.299471 Fe\n0.500221 0.001894 0.498746 Fe\n0.506383 0.004456 0.901137 Fe\n0.001614 0.007145 0.001810 Cu\n0.497781 0.494675 0.198343 Cu\n0.500357 0.500585 0.599822 Cu\n0.998535 0.499994 0.299405 Cu\n0.499602 0.503340 0.400626 Cu\n0.498169 0.501814 0.799820 Cu\n0.997844 0.506992 0.899979 Cu\n0.000264 0.000188 0.599842 Cu\n0.120366 0.118250 0.080888 S\n0.382674 0.090257 0.175864 S\n0.117993 0.093162 0.274927 S\n0.124789 0.120434 0.681065 S\n0.375604 0.097102 0.375317 S\n0.113477 0.117964 0.476423 S\n0.400562 0.101345 0.575172 S\n0.385143 0.092938 0.776566 S\n0.405228 0.118566 0.976771 S\n0.119963 0.094637 0.876021 S\n0.614346 0.380870 0.077956 S\n0.905464 0.378947 0.175970 S\n0.895397 0.380550 0.379451 S\n0.598501 0.378487 0.279589 S\n0.902391 0.400146 0.575151 S\n0.616456 0.383958 0.480478 S\n0.910451 0.382217 0.776969 S\n0.624478 0.377925 0.681872 S\n0.601073 0.378144 0.880208 S\n0.878629 0.405125 0.980354 S\n0.377704 0.616412 0.119530 S\n0.398190 0.621141 0.319392 S\n0.115729 0.593329 0.024625 S\n0.375785 0.623377 0.517950 S\n0.099680 0.618976 0.219462 S\n0.383613 0.617573 0.719150 S\n0.089687 0.620449 0.422781 S\n0.097938 0.600502 0.624524 S\n0.408169 0.617545 0.924990 S\n0.104549 0.622824 0.820471 S\n0.882131 0.881115 0.122713 S\n0.594528 0.878174 0.024884 S\n0.620953 0.902417 0.223672 S\n0.878879 0.906834 0.324035 S\n0.875434 0.880936 0.518595 S\n0.886945 0.883510 0.723251 S\n0.599639 0.899836 0.624493 S\n0.614168 0.909972 0.423045 S\n0.880671 0.905535 0.921382 S\n0.622385 0.905490 0.824116 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 4.749356091702787,
"density_atomic": 0.06972784025767657,
"volume": 860.4884330028334,
"volume_molar": 8.636637443158154,
"formula_full": "Fe12 Cu8 S40",
"formula_reduced": "Fe3(CuS5)2",
"formula_anonymous": "A2B3C10",
"energy": -338.16023525,
"energy_per_atom": -5.636003920833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.04023525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.261000Z",
"spacegroup": 1
},
{
"id": "mp-1111074",
"created_at": "2022-09-04T14:47:43.644259Z",
"structure_string": "Li3 As1 F6\n1.0\n0.000000 4.014956 4.014956\n4.014956 0.000000 4.014956\n4.014956 4.014956 0.000000\nLi As F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 As\n0.253930 0.253930 0.746070 F\n0.253930 0.746070 0.746070 F\n0.746070 0.746070 0.253930 F\n0.253930 0.746070 0.253930 F\n0.746070 0.253930 0.746070 F\n0.746070 0.253930 0.253930 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"As",
"F"
],
"chemical_system": "As-F-Li",
"density": 2.690590976448416,
"density_atomic": 0.07725518444731741,
"volume": 129.44115105723805,
"volume_molar": 7.795128318031105,
"formula_full": "Li3 As1 F6",
"formula_reduced": "Li3AsF6",
"formula_anonymous": "AB3C6",
"energy": -47.77770099,
"energy_per_atom": -4.777770099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.00570099,
"band_gap": 4.113700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.749000Z",
"spacegroup": 225
}
]
}