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{
"id": "mp-1096390",
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"structure_string": "Mg1 Ti1 Pd2\n1.0\n-4.634102 4.893618 11.200541\n4.634102 -4.893618 11.200541\n4.634102 4.893618 -11.200541\nMg Ti Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ti\n0.724955 0.000000 0.724955 Pd\n0.275045 0.000000 0.275045 Pd\n",
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{
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{
"id": "mp-1209110",
"created_at": "2022-09-04T14:44:05.203289Z",
"structure_string": "Rb2 Yb2 Mo4 O16\n1.0\n5.294866 5.446664 0.000000\n-5.294866 5.446664 0.000000\n0.000000 5.085455 5.897695\nRb Yb Mo O\n2 2 4 16\ndirect\n0.198345 0.801655 0.750000 Rb\n0.801655 0.198345 0.250000 Rb\n0.770567 0.229433 0.750000 Yb\n0.229433 0.770567 0.250000 Yb\n0.697452 0.698073 0.759730 Mo\n0.302548 0.301927 0.240270 Mo\n0.301927 0.302548 0.740270 Mo\n0.698073 0.697452 0.259730 Mo\n0.616129 0.764894 0.559508 O\n0.383871 0.235106 0.440492 O\n0.235106 0.383871 0.940492 O\n0.764894 0.616129 0.059508 O\n0.383273 0.071065 0.869233 O\n0.616727 0.928935 0.130767 O\n0.928935 0.616727 0.630767 O\n0.071065 0.383273 0.369233 O\n0.581089 0.369844 0.972747 O\n0.418911 0.630156 0.027253 O\n0.630156 0.418911 0.527253 O\n0.369844 0.581089 0.472747 O\n0.791266 0.949006 0.693576 O\n0.208734 0.050994 0.306424 O\n0.050994 0.208734 0.806424 O\n0.949006 0.791266 0.193576 O\n",
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"elements": [
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"formula_full": "Rb2 Yb2 Mo4 O16",
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{
"id": "mp-1209417",
"created_at": "2022-09-04T14:44:10.331614Z",
"structure_string": "Pr4 W4 O20\n1.0\n13.266087 0.000000 0.000000\n0.000000 5.399106 0.000000\n0.000000 3.173249 6.561054\nPr W O\n4 4 20\ndirect\n0.557953 0.629572 0.217577 Pr\n0.442047 0.370428 0.782423 Pr\n0.057953 0.370428 0.282423 Pr\n0.942047 0.629572 0.717577 Pr\n0.859948 0.880891 0.154955 W\n0.140052 0.119109 0.845045 W\n0.359948 0.119109 0.345045 W\n0.640052 0.880891 0.654955 W\n0.906341 0.546144 0.418284 O\n0.093659 0.453856 0.581716 O\n0.406341 0.453856 0.081716 O\n0.593659 0.546144 0.918284 O\n0.431821 0.003317 0.162698 O\n0.568179 0.996683 0.837302 O\n0.931821 0.996683 0.337302 O\n0.068179 0.003317 0.662698 O\n0.929526 0.698067 0.028857 O\n0.070474 0.301933 0.971143 O\n0.429526 0.301933 0.471143 O\n0.570474 0.698067 0.528857 O\n0.728342 0.794692 0.198201 O\n0.271658 0.205308 0.801799 O\n0.228342 0.205308 0.301799 O\n0.771658 0.794692 0.698201 O\n0.143514 0.778404 0.058409 O\n0.856486 0.221596 0.941591 O\n0.643514 0.221596 0.441591 O\n0.356486 0.778404 0.558409 O\n",
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"formula_full": "Pr4 W4 O20",
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"energy": -242.12556952,
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"updated_at": "2021-11-28T01:36:30.757000Z",
"spacegroup": 14
},
{
"id": "mp-1183449",
"created_at": "2022-09-04T14:44:10.332349Z",
"structure_string": "Be1 V1 O3\n1.0\n3.428947 0.000000 0.000000\n0.000000 3.428947 0.000000\n0.000000 0.000000 3.428947\nBe V O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Be1 V1 O3",
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"energy": -36.21735126,
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},
{
"id": "mp-25576",
"created_at": "2022-09-04T14:44:10.333076Z",
"structure_string": "Li2 Mo4 O8\n1.0\n5.415716 0.014311 3.154634\n1.752709 5.243638 3.269525\n-0.043187 0.110184 6.384613\nLi Mo O\n2 4 8\ndirect\n0.119078 0.130920 0.119077 Li\n0.880920 0.869083 0.880921 Li\n0.500000 0.500000 0.500000 Mo\n0.500000 0.000001 0.500000 Mo\n0.000002 0.499999 0.499999 Mo\n0.499999 0.500000 0.000002 Mo\n0.251788 0.259268 0.712037 O\n0.744219 0.722768 0.746643 O\n0.748213 0.740733 0.287963 O\n0.253357 0.713631 0.255782 O\n0.255782 0.277232 0.253358 O\n0.287963 0.723092 0.748213 O\n0.746644 0.286369 0.744219 O\n0.712037 0.276908 0.251788 O\n",
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"elements": [
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"volume": 180.52102528545709,
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"formula_full": "Li2 Mo4 O8",
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{
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"created_at": "2022-09-04T14:44:19.144932Z",
"structure_string": "La1 Pu3\n1.0\n-2.454123 2.454123 4.929885\n2.454123 -2.454123 4.929885\n2.454123 2.454123 -4.929885\nLa Pu\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 Pu\n0.250000 0.750000 0.500000 Pu\n0.750000 0.250000 0.500000 Pu\n",
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{
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{
"id": "mp-1192911",
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"structure_string": "Sm8 Fe2 S14\n1.0\n4.851192 -8.402512 0.000000\n4.851192 8.402512 0.000000\n0.000000 0.000000 6.837101\nSm Fe S\n8 2 14\ndirect\n0.776847 0.151487 0.723964 Sm\n0.374640 0.223153 0.723964 Sm\n0.848513 0.625360 0.723964 Sm\n0.223153 0.848513 0.223964 Sm\n0.625360 0.776847 0.223964 Sm\n0.151487 0.374640 0.223964 Sm\n0.666667 0.333333 0.175848 Sm\n0.333333 0.666667 0.675848 Sm\n0.000000 0.000000 0.558856 Fe\n0.000000 0.000000 0.058856 Fe\n0.868887 0.099066 0.329413 S\n0.230179 0.131113 0.329413 S\n0.900934 0.769821 0.329413 S\n0.131113 0.900934 0.829413 S\n0.769821 0.868887 0.829413 S\n0.099066 0.230179 0.829413 S\n0.928240 0.436918 0.958868 S\n0.508678 0.071760 0.958868 S\n0.563082 0.491322 0.958868 S\n0.071760 0.563082 0.458868 S\n0.491322 0.928240 0.458868 S\n0.436918 0.508678 0.458868 S\n0.666667 0.333333 0.561412 S\n0.333333 0.666667 0.061412 S\n",
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},
{
"id": "mp-1208972",
"created_at": "2022-09-04T14:44:10.407098Z",
"structure_string": "Sr2 Eu1 Cu2 Bi2 O8\n1.0\n-1.898940 1.898940 15.688235\n1.898940 -1.898940 15.688235\n1.898940 1.898940 -15.688235\nSr Eu Cu Bi O\n2 1 2 2 8\ndirect\n0.112445 0.112445 0.000000 Sr\n0.887555 0.887555 0.000000 Sr\n0.000000 0.000000 0.000000 Eu\n0.446500 0.446500 0.000000 Cu\n0.553500 0.553500 0.000000 Cu\n0.297343 0.297343 0.000000 Bi\n0.702657 0.702657 0.000000 Bi\n0.552550 0.052550 0.500000 O\n0.447450 0.947450 0.500000 O\n0.052550 0.552550 0.500000 O\n0.947450 0.447450 0.500000 O\n0.202624 0.202624 0.000000 O\n0.797376 0.797376 0.000000 O\n0.364210 0.364210 0.000000 O\n0.635790 0.635790 0.000000 O\n",
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"formula_full": "Sr2 Eu1 Cu2 Bi2 O8",
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{
"id": "mp-1223659",
"created_at": "2022-09-04T14:44:02.307580Z",
"structure_string": "K2 Ba2 Fe8 Se12\n1.0\n5.461338 0.000000 0.000000\n0.000000 9.214929 0.000000\n0.000000 0.000000 12.186374\nK Ba Fe Se\n2 2 8 12\ndirect\n0.000000 0.751290 0.672531 K\n0.000000 0.248710 0.172531 K\n0.500000 0.752010 0.326167 Ba\n0.500000 0.247990 0.826167 Ba\n0.748342 0.889637 0.997553 Fe\n0.251658 0.110363 0.497553 Fe\n0.254508 0.610601 0.002034 Fe\n0.745492 0.389399 0.502034 Fe\n0.745492 0.610601 0.002034 Fe\n0.254508 0.389399 0.502034 Fe\n0.251658 0.889637 0.997553 Fe\n0.748342 0.110363 0.497553 Fe\n0.000000 0.456429 0.889975 Se\n0.000000 0.543571 0.389975 Se\n0.500000 0.039113 0.111797 Se\n0.500000 0.960887 0.611797 Se\n0.000000 0.030661 0.875521 Se\n0.000000 0.969339 0.375521 Se\n0.500000 0.475127 0.125988 Se\n0.500000 0.524873 0.625988 Se\n0.000000 0.751962 0.128987 Se\n0.000000 0.248038 0.628987 Se\n0.500000 0.748132 0.869860 Se\n0.500000 0.251868 0.369860 Se\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.31133091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0156797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.204000Z",
"spacegroup": 26
},
{
"id": "mp-1204616",
"created_at": "2022-09-04T14:44:26.946543Z",
"structure_string": "Rb8 Li8 Mo8 O40\n1.0\n7.937636 0.000000 0.000000\n0.000000 11.065445 0.000000\n0.000000 0.000000 12.981077\nRb Li Mo O\n8 8 8 40\ndirect\n0.808400 0.703402 0.371707 Rb\n0.308400 0.296598 0.128293 Rb\n0.191600 0.796598 0.871707 Rb\n0.691600 0.203402 0.628293 Rb\n0.191600 0.296598 0.628293 Rb\n0.691600 0.703402 0.871707 Rb\n0.808400 0.203402 0.128293 Rb\n0.308400 0.796598 0.371707 Rb\n0.984027 0.417034 0.323547 Li\n0.484027 0.582966 0.176453 Li\n0.015973 0.082966 0.823547 Li\n0.515973 0.917034 0.676453 Li\n0.015973 0.582966 0.676453 Li\n0.515973 0.417034 0.823547 Li\n0.984027 0.917034 0.176453 Li\n0.484027 0.082966 0.323547 Li\n0.062773 0.623251 0.125936 Mo\n0.562774 0.376749 0.374064 Mo\n0.937226 0.876749 0.625936 Mo\n0.437227 0.123251 0.874064 Mo\n0.937226 0.376749 0.874064 Mo\n0.437227 0.623251 0.625936 Mo\n0.062773 0.123251 0.374064 Mo\n0.562774 0.876749 0.125936 Mo\n0.941335 0.511900 0.197842 O\n0.441335 0.488100 0.302158 O\n0.058665 0.988100 0.697842 O\n0.558665 0.011900 0.802158 O\n0.058665 0.488100 0.802158 O\n0.558665 0.511900 0.697842 O\n0.941335 0.011900 0.302158 O\n0.441335 0.988100 0.197842 O\n0.966866 0.662000 0.007776 O\n0.466866 0.338000 0.492224 O\n0.033134 0.838000 0.507776 O\n0.533134 0.162000 0.992224 O\n0.033134 0.338000 0.992224 O\n0.533134 0.662000 0.507776 O\n0.966866 0.162000 0.492224 O\n0.466866 0.838000 0.007776 O\n0.073531 0.758234 0.204463 O\n0.573531 0.241766 0.295537 O\n0.926469 0.741766 0.704463 O\n0.426469 0.258234 0.795537 O\n0.926469 0.241766 0.795537 O\n0.426469 0.758234 0.704463 O\n0.073531 0.258234 0.295537 O\n0.573531 0.741766 0.204463 O\n0.273759 0.567275 0.102859 O\n0.773759 0.432725 0.397141 O\n0.726241 0.932725 0.602859 O\n0.226241 0.067275 0.897141 O\n0.726241 0.432725 0.897141 O\n0.226241 0.567275 0.602859 O\n0.273759 0.067275 0.397141 O\n0.773759 0.932725 0.102859 O\n0.145197 0.543699 0.396066 O\n0.645197 0.456301 0.103934 O\n0.854803 0.956301 0.896066 O\n0.354803 0.043699 0.603934 O\n0.854803 0.456301 0.603934 O\n0.354803 0.543699 0.896066 O\n0.145197 0.043699 0.103934 O\n0.645197 0.956301 0.396066 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-Rb",
"density": 3.126533579905253,
"density_atomic": 0.05613182785961351,
"volume": 1140.173096804631,
"volume_molar": 10.728566999566555,
"formula_full": "Rb8 Li8 Mo8 O40",
"formula_reduced": "RbLiMoO5",
"formula_anonymous": "ABCD5",
"energy": -416.43064338,
"energy_per_atom": -6.5067288028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.33464338,
"band_gap": 0.4712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.007888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.520000Z",
"spacegroup": 61
}
]
}