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{
"id": "mp-780883",
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"structure_string": "Mn6 O4 F8\n1.0\n3.604803 4.555221 0.000000\n-3.604803 4.555221 0.000000\n0.000000 2.444375 6.711967\nMn O F\n6 4 8\ndirect\n0.667188 0.667188 0.836087 Mn\n0.349412 0.349412 0.670491 Mn\n0.650588 0.650588 0.329509 Mn\n0.332812 0.332812 0.163913 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.570659 0.570659 0.627259 O\n0.241058 0.241058 0.960731 O\n0.758942 0.758942 0.039269 O\n0.429341 0.429341 0.372741 O\n0.639824 0.021762 0.673071 F\n0.978238 0.360176 0.326929 F\n0.878843 0.878843 0.305243 F\n0.121157 0.121157 0.694757 F\n0.360176 0.978238 0.326929 F\n0.021762 0.639824 0.673071 F\n0.692573 0.307427 0.000000 F\n0.307427 0.692573 0.000000 F\n",
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{
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"structure_string": "Li2 Mn4 P6 O24\n1.0\n2.604296 3.947644 0.000000\n-2.604296 3.947644 0.000000\n0.000000 0.680959 19.289691\nLi Mn P O\n2 4 6 24\ndirect\n0.998529 0.998529 0.838187 Li\n0.001471 0.001471 0.161813 Li\n0.001159 0.001159 0.331285 Mn\n0.998841 0.998841 0.668715 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.343964 0.343964 0.412538 P\n0.656036 0.656036 0.587462 P\n0.346810 0.346810 0.745156 P\n0.653190 0.653190 0.254844 P\n0.649669 0.649669 0.922857 P\n0.350331 0.350331 0.077143 P\n0.767752 0.767752 0.318378 O\n0.289877 0.774840 0.927638 O\n0.775518 0.292839 0.261293 O\n0.257602 0.257602 0.815665 O\n0.782610 0.293740 0.588040 O\n0.240384 0.240384 0.481308 O\n0.762522 0.762522 0.651403 O\n0.237478 0.237478 0.348597 O\n0.759616 0.759616 0.518692 O\n0.225160 0.710123 0.072362 O\n0.259887 0.259887 0.148224 O\n0.293740 0.782610 0.588040 O\n0.765101 0.765101 0.985433 O\n0.234899 0.234899 0.014567 O\n0.707161 0.224482 0.738707 O\n0.232248 0.232248 0.681622 O\n0.706260 0.217390 0.411960 O\n0.742398 0.742398 0.184335 O\n0.740113 0.740113 0.851776 O\n0.224482 0.707161 0.738707 O\n0.217390 0.706260 0.411960 O\n0.710123 0.225160 0.072362 O\n0.292839 0.775518 0.261293 O\n0.774840 0.289877 0.927638 O\n",
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"elements": [
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"density": 3.3638067518692885,
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"volume": 396.62820205022416,
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"formula_full": "Li2 Mn4 P6 O24",
"formula_reduced": "LiMn2(PO4)3",
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"spacegroup": 12
},
{
"id": "mp-1046049",
"created_at": "2022-09-04T14:39:10.008255Z",
"structure_string": "Ta4 Te2 O16\n1.0\n3.054905 9.973701 0.000000\n-3.054905 9.973701 0.000000\n0.000000 0.343056 5.249555\nTa Te O\n4 2 16\ndirect\n0.695545 0.038746 0.236577 Ta\n0.961254 0.304455 0.263423 Ta\n0.304455 0.961254 0.763423 Ta\n0.038746 0.695545 0.736577 Ta\n0.353229 0.646771 0.250000 Te\n0.646771 0.353229 0.750000 Te\n0.794306 0.089831 0.917764 O\n0.910169 0.205694 0.582236 O\n0.205694 0.910169 0.082236 O\n0.089831 0.794306 0.417764 O\n0.555149 0.340206 0.432336 O\n0.659794 0.444851 0.067664 O\n0.444851 0.659794 0.567664 O\n0.340206 0.555149 0.932336 O\n0.756412 0.915317 0.569488 O\n0.084683 0.243588 0.930512 O\n0.203610 0.427618 0.650386 O\n0.572382 0.796390 0.849614 O\n0.796390 0.572382 0.349614 O\n0.427618 0.203610 0.150386 O\n0.915317 0.756412 0.069488 O\n0.243588 0.084683 0.430512 O\n",
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"spacegroup": 15
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{
"id": "mp-555855",
"created_at": "2022-09-04T14:39:10.020051Z",
"structure_string": "Sr2 Ca1 Cu2 Bi2 O8\n1.0\n-1.876228 1.876228 15.908390\n1.876228 -1.876228 15.908390\n1.876228 1.876228 -15.908390\nSr Ca Cu Bi O\n2 1 2 2 8\ndirect\n0.892123 0.892123 0.000000 Sr\n0.107877 0.107877 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.548042 0.548042 0.000000 Cu\n0.451958 0.451958 0.000000 Cu\n0.301934 0.301934 0.000000 Bi\n0.698066 0.698066 0.000000 Bi\n0.197047 0.197047 0.000000 O\n0.449664 0.949664 0.500000 O\n0.550337 0.050337 0.500000 O\n0.802953 0.802953 0.000000 O\n0.366928 0.366928 0.000000 O\n0.633072 0.633072 0.000000 O\n0.949664 0.449664 0.500000 O\n0.050337 0.550337 0.500000 O\n",
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"density": 6.585421537245504,
"density_atomic": 0.0669628319998735,
"volume": 224.00486287719036,
"volume_molar": 8.99325876780626,
"formula_full": "Sr2 Ca1 Cu2 Bi2 O8",
"formula_reduced": "Sr2CaCu2(BiO4)2",
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"updated_at": "2021-11-28T01:34:28.095000Z",
"spacegroup": 139
},
{
"id": "mp-998418",
"created_at": "2022-09-04T14:39:10.030745Z",
"structure_string": "Mg2 Ag2 F6\n1.0\n4.877713 -2.807206 0.000000\n4.877713 2.807206 0.000000\n3.262119 0.000000 4.585964\nMg Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.810939 0.250000 0.689061 F\n0.689061 0.810939 0.250000 F\n0.250000 0.689061 0.810939 F\n0.310939 0.189061 0.750000 F\n0.189061 0.750000 0.310939 F\n0.750000 0.310939 0.189061 F\n",
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],
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"density_atomic": 0.07962488836400133,
"volume": 125.58887309562661,
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"formula_full": "Mg2 Ag2 F6",
"formula_reduced": "MgAgF3",
"formula_anonymous": "ABC3",
"energy": -48.06576408,
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{
"id": "mp-1186222",
"created_at": "2022-09-04T14:39:10.033909Z",
"structure_string": "Nb1 Ga1 Os2\n1.0\n0.000000 3.130584 3.130584\n3.130584 0.000000 3.130584\n3.130584 3.130584 0.000000\nNb Ga Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
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"density": 14.69651384995223,
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"formula_full": "Nb1 Ga1 Os2",
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"energy": -36.39940219,
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{
"id": "mp-1194494",
"created_at": "2022-09-04T14:39:08.194386Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n3.334510 6.381681 0.000000\n-3.334510 6.381681 0.000000\n0.000000 3.585156 6.980797\nMo H N O\n2 16 4 8\ndirect\n0.830417 0.830417 0.721507 Mo\n0.169583 0.169583 0.278493 Mo\n0.567234 0.567234 0.797766 H\n0.432766 0.432766 0.202234 H\n0.423748 0.423748 0.849763 H\n0.576252 0.576252 0.150237 H\n0.598905 0.348004 0.349734 H\n0.651996 0.401095 0.650266 H\n0.401095 0.651996 0.650266 H\n0.348004 0.598905 0.349734 H\n0.861894 0.861894 0.094217 H\n0.138106 0.138106 0.905783 H\n0.334647 0.086176 0.692309 H\n0.913824 0.665353 0.307691 H\n0.665353 0.913824 0.307691 H\n0.086176 0.334647 0.692309 H\n0.079688 0.079688 0.752003 H\n0.920312 0.920312 0.247997 H\n0.509529 0.509529 0.737104 N\n0.490471 0.490471 0.262896 N\n0.840940 0.840940 0.240022 N\n0.159060 0.159060 0.759978 N\n0.921823 0.921823 0.842078 O\n0.078177 0.078177 0.157922 O\n0.362185 0.921167 0.424374 O\n0.078833 0.637815 0.575626 O\n0.637815 0.078833 0.575626 O\n0.921167 0.362185 0.424374 O\n0.676400 0.676400 0.891998 O\n0.323600 0.323600 0.108002 O\n",
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"volume": 297.099636361791,
"volume_molar": 5.963919433051732,
"formula_full": "Mo2 H16 N4 O8",
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{
"id": "mp-757868",
"created_at": "2022-09-04T14:39:10.156806Z",
"structure_string": "K8 Li12 Co4 O16\n1.0\n8.848657 0.000000 0.000000\n0.000000 5.573873 0.000000\n0.000000 3.999889 10.267867\nK Li Co O\n8 12 4 16\ndirect\n0.507673 0.706646 0.638485 K\n0.227519 0.282488 0.107715 K\n0.007673 0.293354 0.861515 K\n0.727519 0.717512 0.392285 K\n0.272481 0.282488 0.607715 K\n0.992327 0.706646 0.138485 K\n0.772481 0.717512 0.892285 K\n0.492327 0.293354 0.361515 K\n0.264500 0.625225 0.801395 Li\n0.496788 0.368290 0.932122 Li\n0.996788 0.631710 0.567878 Li\n0.966137 0.093996 0.297731 Li\n0.764500 0.374775 0.698605 Li\n0.466137 0.906004 0.202269 Li\n0.533863 0.093996 0.797731 Li\n0.235500 0.625225 0.301395 Li\n0.033863 0.906004 0.702269 Li\n0.003212 0.368290 0.432122 Li\n0.503212 0.631710 0.067878 Li\n0.735500 0.374775 0.198605 Li\n0.213385 0.905665 0.436141 Co\n0.713385 0.094335 0.063859 Co\n0.286615 0.905665 0.936141 Co\n0.786615 0.094335 0.563859 Co\n0.191627 0.763799 0.620107 O\n0.827365 0.748965 0.644116 O\n0.550128 0.256331 0.123412 O\n0.890431 0.222507 0.111681 O\n0.327365 0.251035 0.855884 O\n0.691627 0.236201 0.879893 O\n0.390431 0.777493 0.388319 O\n0.050128 0.743669 0.376588 O\n0.949872 0.256331 0.623412 O\n0.609569 0.222507 0.611681 O\n0.308373 0.763799 0.120107 O\n0.672635 0.748965 0.144116 O\n0.109569 0.777493 0.888319 O\n0.449872 0.743669 0.876588 O\n0.172635 0.251035 0.355884 O\n0.808373 0.236201 0.379893 O\n",
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"formula_full": "K8 Li12 Co4 O16",
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"energy": -210.4629249,
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{
"id": "mp-1176888",
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"structure_string": "Li6 V1 Cr3 P6 O24\n1.0\n8.599490 0.000000 0.000000\n4.139705 7.552179 0.000000\n4.167683 2.435941 7.142782\nLi V Cr P O\n6 1 3 6 24\ndirect\n0.029902 0.005619 0.997407 Li\n0.749294 0.148010 0.352799 Li\n0.470196 0.501652 0.495693 Li\n0.255775 0.845454 0.654004 Li\n0.650541 0.259876 0.842156 Li\n0.847058 0.654857 0.253988 Li\n0.854743 0.853166 0.854402 V\n0.142636 0.145469 0.138593 Cr\n0.357421 0.361346 0.354902 Cr\n0.645154 0.646806 0.645874 Cr\n0.048571 0.751822 0.448680 P\n0.449300 0.050360 0.748665 P\n0.750764 0.451548 0.045125 P\n0.252099 0.539949 0.959958 P\n0.540439 0.962376 0.252011 P\n0.957620 0.251625 0.536681 P\n0.130493 0.287428 0.501041 O\n0.294991 0.513312 0.124435 O\n0.046837 0.925032 0.267181 O\n0.529022 0.124048 0.292326 O\n0.238336 0.592773 0.428404 O\n0.016919 0.805239 0.612013 O\n0.258638 0.072819 0.907300 O\n0.452278 0.232026 0.574868 O\n0.591940 0.431314 0.238937 O\n0.208024 0.375651 0.986286 O\n0.092198 0.733665 0.931262 O\n0.368350 0.998870 0.214392 O\n0.610929 0.016182 0.804830 O\n0.907794 0.257570 0.070550 O\n0.810796 0.609972 0.012081 O\n0.417299 0.562433 0.767005 O\n0.562368 0.770481 0.415947 O\n0.731344 0.929295 0.089191 O\n0.970805 0.207938 0.376222 O\n0.768571 0.418243 0.562415 O\n0.478849 0.886629 0.696410 O\n0.929710 0.091506 0.730425 O\n0.696204 0.480529 0.885068 O\n0.885795 0.696109 0.481475 O\n",
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{
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"structure_string": "Eu2 Al2 Ge2\n1.0\n-2.179280 2.179280 7.453303\n2.179280 -2.179280 7.453303\n2.179280 2.179280 -7.453303\nEu Al Ge\n2 2 2\ndirect\n0.582296 0.582296 0.000000 Eu\n0.332296 0.832296 0.500000 Eu\n0.165585 0.165585 0.000000 Al\n0.915585 0.415585 0.500000 Al\n0.999119 0.999119 0.000000 Ge\n0.749119 0.249119 0.500000 Ge\n",
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"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Eu-Ge",
"density": 5.901058664989889,
"density_atomic": 0.04237565416949719,
"volume": 141.59073452885866,
"volume_molar": 14.211322227409653,
"formula_full": "Eu2 Al2 Ge2",
"formula_reduced": "EuAlGe",
"formula_anonymous": "ABC",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.49459341,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.922000Z",
"spacegroup": 109
},
{
"id": "mp-1078879",
"created_at": "2022-09-04T14:39:10.019563Z",
"structure_string": "Li2 Pr2 Sn4\n1.0\n2.246813 -9.673015 0.000000\n2.246813 9.673015 0.000000\n0.000000 0.000000 4.575159\nLi Pr Sn\n2 2 4\ndirect\n0.674118 0.325882 0.750000 Li\n0.325882 0.674118 0.250000 Li\n0.894359 0.105641 0.750000 Pr\n0.105641 0.894359 0.250000 Pr\n0.543317 0.456683 0.750000 Sn\n0.456683 0.543317 0.250000 Sn\n0.250642 0.749358 0.750000 Sn\n0.749358 0.250642 0.250000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Pr",
"Sn"
],
"chemical_system": "Li-Pr-Sn",
"density": 6.433951572154837,
"density_atomic": 0.040227682188965615,
"volume": 198.86803227739495,
"volume_molar": 14.970141037983698,
"formula_full": "Li2 Pr2 Sn4",
"formula_reduced": "LiPrSn2",
"formula_anonymous": "ABC2",
"energy": -34.03561429,
"energy_per_atom": -4.25445178625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.03561429,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 1.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.537000Z",
"spacegroup": 63
},
{
"id": "mp-1093911",
"created_at": "2022-09-04T14:39:10.322912Z",
"structure_string": "Y1 Ge1 Pd2\n1.0\n-4.769249 5.910756 8.338449\n4.769249 -5.910756 8.338449\n4.769249 5.910756 -8.338449\nY Ge Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ge\n0.000000 0.248160 0.248160 Pd\n0.000000 0.751840 0.751840 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Y",
"density": 0.661196013333383,
"density_atomic": 0.004254237133823833,
"volume": 940.2390779295094,
"volume_molar": 141.55630188360288,
"formula_full": "Y1 Ge1 Pd2",
"formula_reduced": "YGePd2",
"formula_anonymous": "ABC2",
"energy": -15.60506834,
"energy_per_atom": -3.901267085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.60506834,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0001773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.711000Z",
"spacegroup": 71
}
]
}