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"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
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"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n8.785761 -0.000000 -0.000000\n0.000000 8.785761 -0.000000\n-0.000000 -0.000000 8.785761\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.061292 0.061292 0.061292 Tl\n0.561292 0.438707 0.938707 Tl\n0.938707 0.561292 0.438707 Tl\n0.438707 0.938707 0.561292 Tl\n0.556322 0.556322 0.556322 Fe\n0.943678 0.443678 0.056322 Fe\n0.056322 0.943678 0.443678 Fe\n0.443678 0.056322 0.943678 Fe\n0.643423 0.059184 0.908185 C\n0.356577 0.559184 0.591815 C\n0.059184 0.908185 0.643423 C\n0.143423 0.440816 0.091815 C\n0.559184 0.591815 0.356577 C\n0.940815 0.408185 0.856576 C\n0.440816 0.091815 0.143423 C\n0.856576 0.940815 0.408185 C\n0.091815 0.143423 0.440816 C\n0.591815 0.356577 0.559184 C\n0.908185 0.643423 0.059184 C\n0.408185 0.856576 0.940815 C\n0.665513 0.665513 0.665513 N\n0.834487 0.334487 0.165513 N\n0.165513 0.834487 0.334487 N\n0.334487 0.165513 0.834487 N\n0.568278 0.618598 0.226618 O\n0.273382 0.431722 0.118598 O\n0.226618 0.568278 0.618598 O\n0.618598 0.226618 0.568278 O\n0.726618 0.931722 0.381402 O\n0.118598 0.273382 0.431722 O\n0.431722 0.118598 0.273382 O\n0.931722 0.381402 0.726618 O\n0.773382 0.068278 0.881402 O\n0.068278 0.881402 0.773382 O\n0.881402 0.773382 0.068278 O\n0.755661 0.255661 0.244339 O\n0.244339 0.755661 0.255661 O\n0.255661 0.244339 0.755661 O\n0.381402 0.726618 0.931722 O\n0.744339 0.744339 0.744339 O\n",
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{
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"structure_string": "Sr1 Ga1 Cu2\n1.0\n3.971268 -0.009359 4.267457\n1.672250 3.602033 4.267457\n-0.014702 -0.009359 5.829403\nSr Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.499999 0.500000 Ga\n0.192454 0.192453 0.192453 Cu\n0.807548 0.807546 0.807547 Cu\n",
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{
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"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
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{
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"created_at": "2022-09-04T14:35:41.154025Z",
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"structure_string": "Fe8 P4 O20\n1.0\n6.291743 -0.000000 0.000000\n-0.000000 7.165876 0.000000\n0.000000 0.000000 7.389697\nFe P O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.250000 0.639003 0.765150 Fe\n0.750000 0.360998 0.234851 Fe\n0.250000 0.139003 0.734851 Fe\n0.750000 0.860998 0.265150 Fe\n0.500000 0.000000 0.000000 Fe\n0.750000 0.613370 0.875777 P\n0.250000 0.386630 0.124224 P\n0.750000 0.113370 0.624224 P\n0.250000 0.886631 0.375777 P\n0.750000 0.293750 0.503314 O\n0.250000 0.706251 0.496686 O\n0.750000 0.793750 -0.003314 O\n0.250000 0.206250 0.003314 O\n0.557500 0.627203 0.744961 O\n0.750000 0.109340 0.149200 O\n0.250000 0.890660 0.850801 O\n0.750000 0.937242 0.512434 O\n0.250000 0.062759 0.487567 O\n0.750000 0.437241 0.987567 O\n0.250000 0.562759 0.012433 O\n0.557500 0.127203 0.755040 O\n0.057500 0.872798 0.244961 O\n0.942500 0.627203 0.744961 O\n0.442500 0.372797 0.255039 O\n0.442500 0.872798 0.244961 O\n0.942500 0.127203 0.755040 O\n0.057500 0.372797 0.255039 O\n0.250000 0.390660 0.649200 O\n0.750000 0.609341 0.350801 O\n",
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"structure_string": "Rb4 Fe4 P8 O28\n1.0\n7.511184 0.007102 0.000000\n-2.234084 8.025736 0.000000\n0.000000 0.000000 10.055144\nRb Fe P O\n4 4 8 28\ndirect\n0.816331 0.455193 0.811058 Rb\n0.816332 0.955193 0.688942 Rb\n0.183668 0.044807 0.311058 Rb\n0.183669 0.544807 0.188942 Rb\n0.764713 0.738361 0.098530 Fe\n0.235287 0.761639 0.598530 Fe\n0.235287 0.261639 0.901470 Fe\n0.764713 0.238361 0.401470 Fe\n0.862259 0.665794 0.407469 P\n0.137741 0.834206 0.907468 P\n0.862259 0.165794 0.092531 P\n0.137741 0.334206 0.592531 P\n0.438821 0.187289 0.635721 P\n0.438821 0.687290 0.864279 P\n0.561179 0.812711 0.364279 P\n0.561179 0.312711 0.135721 P\n0.364780 0.274123 0.080591 O\n0.635219 0.225877 0.580590 O\n0.635220 0.725878 0.919409 O\n0.364781 0.774123 0.419409 O\n0.912182 0.236266 0.232638 O\n0.087818 0.263734 0.732638 O\n0.554380 0.263508 0.283235 O\n0.659021 0.687380 0.443103 O\n0.445620 0.236492 0.783235 O\n0.445620 0.736492 0.716765 O\n0.554380 0.763508 0.216764 O\n-0.004744 0.273066 0.991830 O\n0.004744 0.226935 0.491830 O\n0.004745 0.726935 0.008171 O\n-0.004743 0.773066 0.508170 O\n0.679791 0.487519 0.104714 O\n0.912182 0.736267 0.267362 O\n0.320209 0.012481 0.604714 O\n0.679791 0.987520 0.395286 O\n0.848777 0.982029 0.082949 O\n0.151224 0.517971 0.582948 O\n0.151224 0.017971 0.917051 O\n0.848776 0.482029 0.417051 O\n0.659021 0.187380 0.056897 O\n0.340979 0.312620 0.556897 O\n0.340979 0.812620 0.943103 O\n0.320209 0.512481 0.895286 O\n0.087818 0.763734 0.767362 O\n",
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"structure_string": "Th2 C2 N2\n1.0\n3.959241 0.000000 0.000000\n-1.979620 3.513332 -0.348477\n0.000000 0.001928 7.311560\nTh C N\n2 2 2\ndirect\n0.816020 0.632042 0.797444 Th\n0.183980 0.367958 0.202555 Th\n0.543585 0.087170 0.429055 C\n0.456415 0.912830 0.570945 C\n0.151289 0.302578 0.874510 N\n0.848711 0.697422 0.125489 N\n",
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"created_at": "2022-09-04T14:35:45.470626Z",
"updated_at": "2022-09-04T14:35:45.470656Z",
"structure_string": "Li2 Mo2 P4 O14\n1.0\n4.909189 -0.024322 0.000000\n-2.366438 6.705366 0.000000\n0.000000 0.000000 8.407415\nLi Mo P O\n2 2 4 14\ndirect\n0.817035 0.833272 0.142844 Li\n0.182964 0.166729 0.642844 Li\n0.213796 0.226858 0.998338 Mo\n0.786203 0.773142 0.498338 Mo\n0.590914 0.966407 0.821150 P\n0.409088 0.033595 0.321150 P\n0.197593 0.576461 0.711951 P\n0.802407 0.423540 0.211951 P\n0.241062 0.012129 0.164376 O\n0.391043 0.091085 0.816987 O\n0.374232 0.583192 0.560810 O\n0.131023 0.374922 0.795297 O\n0.868979 0.625079 0.295297 O\n0.625769 0.416809 0.060810 O\n0.790907 0.006624 0.966351 O\n0.072239 0.370497 0.180698 O\n0.927761 0.629505 0.680699 O\n0.605443 0.264451 0.341101 O\n0.209092 0.993376 0.466351 O\n0.758938 0.987871 0.664376 O\n0.394559 0.735549 0.841101 O\n0.608956 0.908915 0.316986 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.3277342606200038,
"density_atomic": 0.07963206495495305,
"volume": 276.27062054016994,
"volume_molar": 7.562457112479321,
"formula_full": "Li2 Mo2 P4 O14",
"formula_reduced": "LiMoP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 3.048580127272727,
"spacegroup": 4
},
{
"id": "jvasp-8717",
"created_at": "2022-09-04T14:37:07.762679Z",
"updated_at": "2022-09-04T14:37:07.762691Z",
"structure_string": "Sc2 Cd6\n1.0\n3.180732 -5.509188 -0.000000\n3.180732 5.509188 -0.000000\n0.000000 0.000000 4.869721\nSc Cd\n2 6\ndirect\n0.333333 0.666667 0.250000 Sc\n0.666667 0.333333 0.750000 Sc\n0.334607 0.167303 0.250000 Cd\n0.167303 0.334607 0.750000 Cd\n0.167303 0.832696 0.750000 Cd\n0.832696 0.167303 0.250000 Cd\n0.832696 0.665393 0.250000 Cd\n0.665393 0.832696 0.750000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sc",
"Cd"
],
"chemical_system": "Cd-Sc",
"density": 7.437182345958379,
"density_atomic": 0.04687499564155442,
"volume": 170.66668253528422,
"volume_molar": 12.847234815871442,
"formula_full": "Sc2 Cd6",
"formula_reduced": "ScCd3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
}
]
}