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{
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{
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{
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"structure_string": "K6 Ti2 Fe2 H8 S8 O38\n1.0\n7.748670 0.000000 -0.622551\n-3.874335 -8.492129 0.311276\n0.117845 0.000000 -12.435768\nK Ti Fe H S O\n6 2 2 8 8 38\ndirect\n0.886796 0.773470 0.750490 K\n0.113326 0.226530 0.250490 K\n0.999854 0.498770 0.000322 K\n0.501083 0.501230 0.500322 K\n0.472100 0.945157 0.749709 K\n0.526943 0.054843 0.249709 K\n0.994135 0.213910 0.642390 Ti\n0.780225 0.786090 0.142390 Ti\n0.231913 0.220373 0.864584 Fe\n0.011540 0.779627 0.364584 Fe\n0.538886 0.391592 0.955598 H\n0.853487 0.392391 0.543529 H\n0.461096 0.607609 0.043529 H\n0.147294 0.608408 0.455598 H\n0.413848 0.243666 0.032642 H\n0.831289 0.246702 0.466499 H\n0.584587 0.753298 0.966499 H\n0.170182 0.756334 0.532642 H\n0.680775 0.361396 0.749491 S\n0.319378 0.638604 0.249491 S\n0.273038 0.547271 0.750421 S\n0.725767 0.452729 0.250421 S\n0.798783 0.074143 0.988860 S\n0.275683 0.074112 0.510361 S\n0.201571 0.925888 0.010361 S\n0.724639 0.925857 0.488860 S\n0.687624 0.166364 0.003086 O\n0.477736 0.172793 0.499982 O\n0.304943 0.827207 0.999982 O\n0.521260 0.833636 0.503086 O\n0.007478 0.184579 0.974353 O\n0.171189 0.182698 0.527484 O\n0.988491 0.817302 0.027484 O\n0.822899 0.815421 0.474353 O\n0.472548 0.251550 0.763257 O\n0.785104 0.254546 0.734237 O\n0.530559 0.745454 0.234237 O\n0.220998 0.748450 0.263257 O\n0.251838 0.442934 0.845362 O\n0.183288 0.437836 0.656651 O\n0.745452 0.562164 0.156651 O\n0.808904 0.557066 0.345362 O\n0.473415 0.640660 0.717130 O\n0.168551 0.644232 0.778712 O\n0.524319 0.355768 0.278712 O\n0.832755 0.359340 0.217130 O\n0.735425 0.456634 0.847982 O\n0.723316 0.459381 0.652380 O\n0.263935 0.540619 0.152380 O\n0.278792 0.543366 0.347982 O\n0.067355 0.141980 0.747783 O\n0.925375 0.858020 0.247783 O\n0.743545 0.955577 0.902327 O\n0.212211 0.955059 0.596475 O\n0.257152 0.044941 0.096475 O\n0.787968 0.044423 0.402327 O\n0.221578 0.005734 0.902221 O\n0.789413 0.010664 0.596809 O\n0.778750 0.989336 0.096809 O\n0.215844 0.994266 0.402221 O\n0.408838 0.327134 0.988234 O\n0.920369 0.329505 0.510638 O\n0.590864 0.670495 0.010638 O\n0.081704 0.672866 0.488234 O\n",
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"formula_full": "K6 Ti2 Fe2 H8 S8 O38",
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"spacegroup": 9
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{
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"created_at": "2022-09-04T14:39:49.316291Z",
"structure_string": "Tb4 Co4 Si4\n1.0\n4.216276 0.000000 0.000000\n0.000000 6.827998 0.000000\n0.000000 0.000000 6.976423\nTb Co Si\n4 4 4\ndirect\n0.750000 0.684472 0.479228 Tb\n0.250000 0.315528 0.520772 Tb\n0.750000 0.815528 0.979228 Tb\n0.250000 0.184472 0.020772 Tb\n0.250000 0.567691 0.857136 Co\n0.750000 0.432309 0.142864 Co\n0.250000 0.932309 0.357136 Co\n0.750000 0.067691 0.642864 Co\n0.750000 0.392581 0.807654 Si\n0.250000 0.607419 0.192346 Si\n0.750000 0.107419 0.307654 Si\n0.250000 0.892581 0.692346 Si\n",
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"formula_full": "Tb4 Co4 Si4",
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{
"id": "mp-1104014",
"created_at": "2022-09-04T14:39:49.323137Z",
"structure_string": "Mn4 Zn2 Te8\n1.0\n0.000000 5.770424 5.770424\n5.770424 0.000000 5.770424\n5.770424 5.770424 0.000000\nMn Zn Te\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.848241 0.383920 0.383920 Te\n0.383920 0.848241 0.383920 Te\n0.383920 0.383920 0.848241 Te\n0.383920 0.383920 0.383920 Te\n0.401759 0.866080 0.866080 Te\n0.866080 0.401759 0.866080 Te\n0.866080 0.866080 0.401759 Te\n0.866080 0.866080 0.866080 Te\n",
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"formula_full": "Mn4 Zn2 Te8",
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{
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"structure_string": "Li1 Ni2 O4\n1.0\n2.813519 0.000000 0.000000\n0.000000 4.995788 0.000000\n0.000000 1.653680 4.862567\nLi Ni O\n1 2 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.743688 0.302273 O\n0.500000 0.206612 0.285216 O\n0.000000 0.256312 0.697727 O\n0.500000 0.793388 0.714784 O\n",
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{
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{
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"structure_string": "Mg4 Al8 Zn6\n1.0\n2.679728 -4.641424 0.000000\n2.679728 4.641424 0.000000\n0.000000 0.000000 13.997308\nMg Al Zn\n4 8 6\ndirect\n0.333333 0.666667 0.952595 Mg\n0.666667 0.333333 0.047405 Mg\n0.666667 0.333333 0.450868 Mg\n0.333333 0.666667 0.549132 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.832239 0.167761 0.844271 Al\n0.832239 0.664477 0.844271 Al\n0.335523 0.167761 0.844271 Al\n0.167761 0.832239 0.155729 Al\n0.167761 0.335523 0.155729 Al\n0.664477 0.832239 0.155729 Al\n0.168546 0.831454 0.343437 Zn\n0.168546 0.337091 0.343437 Zn\n0.662909 0.831454 0.343437 Zn\n0.831454 0.168546 0.656563 Zn\n0.831454 0.662909 0.656563 Zn\n0.337091 0.168546 0.656563 Zn\n",
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{
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"structure_string": "Ba8 Nb4 Cr4 O24\n1.0\n2.916503 -5.051532 0.000000\n2.916503 5.051532 0.000000\n0.000000 0.000000 19.190673\nBa Nb Cr O\n8 4 4 24\ndirect\n0.333333 0.666667 0.358184 Ba\n0.666667 0.333333 0.858184 Ba\n0.666667 0.333333 0.641816 Ba\n0.333333 0.666667 0.141816 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.563996 Nb\n0.666667 0.333333 0.063996 Nb\n0.666667 0.333333 0.436004 Nb\n0.333333 0.666667 0.936004 Nb\n0.000000 0.000000 0.181685 Cr\n0.000000 0.000000 0.681685 Cr\n0.000000 0.000000 0.818315 Cr\n0.000000 0.000000 0.318315 Cr\n0.169662 0.830338 0.879275 O\n0.169662 0.339323 0.879275 O\n0.660677 0.830338 0.879275 O\n0.339323 0.169662 0.379275 O\n0.830338 0.660677 0.120725 O\n0.830338 0.169662 0.379275 O\n0.830338 0.660677 0.379275 O\n0.169662 0.830338 0.620725 O\n0.660677 0.830338 0.620725 O\n0.339323 0.169662 0.120725 O\n0.830338 0.169662 0.120725 O\n0.169662 0.339323 0.620725 O\n0.849732 0.699464 0.750000 O\n0.150268 0.849732 0.250000 O\n0.699464 0.849732 0.250000 O\n0.300536 0.150268 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.150268 0.300536 0.250000 O\n0.849732 0.150268 0.750000 O\n",
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{
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"spacegroup": 225
},
{
"id": "mp-29637",
"created_at": "2022-09-04T14:39:49.337257Z",
"structure_string": "K8 Mn2 Br12\n1.0\n6.441353 -6.422062 0.000000\n6.441353 6.422062 0.000000\n0.038524 0.000000 9.095737\nK Mn Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.871785 0.628215 0.250000 K\n0.628215 0.250000 0.871785 K\n0.250000 0.871786 0.628214 K\n0.128214 0.371786 0.750000 K\n0.371786 0.750000 0.128214 K\n0.750000 0.128215 0.371785 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.943279 0.286969 0.068442 Br\n0.286969 0.068442 0.943279 Br\n0.068442 0.943279 0.286969 Br\n0.213031 0.556721 0.431558 Br\n0.556721 0.431558 0.213031 Br\n0.431558 0.213031 0.556721 Br\n0.056721 0.713031 0.931558 Br\n0.713031 0.931558 0.056721 Br\n0.931558 0.056721 0.713031 Br\n0.786969 0.443279 0.568442 Br\n0.443279 0.568442 0.786969 Br\n0.568442 0.786969 0.443279 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Mn",
"Br"
],
"chemical_system": "Br-K-Mn",
"density": 3.0484831595202317,
"density_atomic": 0.029235006629896965,
"volume": 752.5224905371447,
"volume_molar": 20.599074377638424,
"formula_full": "K8 Mn2 Br12",
"formula_reduced": "K4MnBr6",
"formula_anonymous": "AB4C6",
"energy": -86.32856374,
"energy_per_atom": -3.924025624545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.92056374,
"band_gap": 2.3071,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0011353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.741000Z",
"spacegroup": 167
},
{
"id": "mp-867315",
"created_at": "2022-09-04T14:39:49.497611Z",
"structure_string": "Ca1 Gd1 Hg2\n1.0\n0.000000 3.756092 3.756092\n3.756092 0.000000 3.756092\n3.756092 3.756092 0.000000\nCa Gd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Gd",
"Hg"
],
"chemical_system": "Ca-Gd-Hg",
"density": 9.377355879497761,
"density_atomic": 0.03774168905509337,
"volume": 105.98359798261828,
"volume_molar": 15.956203632564483,
"formula_full": "Ca1 Gd1 Hg2",
"formula_reduced": "CaGdHg2",
"formula_anonymous": "ABC2",
"energy": -18.83683673,
"energy_per_atom": -4.7092091825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.83683673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2244317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.258000Z",
"spacegroup": 225
}
]
}