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{
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{
"id": "mp-1191505",
"created_at": "2022-09-04T14:44:49.237951Z",
"structure_string": "U1 Cu4 Mo2 O16\n1.0\n-1.303499 5.198827 0.000000\n0.000000 0.000000 5.963272\n10.539406 0.299658 -2.981636\nU Cu Mo O\n1 4 2 16\ndirect\n0.000000 0.000000 0.000000 U\n0.497167 0.748505 0.497009 Cu\n0.502833 0.251495 0.502991 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.696342 0.582951 0.165902 Mo\n0.303658 0.417049 0.834098 Mo\n0.707728 0.029617 0.570765 O\n0.707728 0.541148 0.570765 O\n0.292272 0.970383 0.429235 O\n0.292272 0.458852 0.429235 O\n0.632131 0.449524 0.899048 O\n0.367869 0.550476 0.100952 O\n0.864309 0.206197 0.412394 O\n0.135691 0.793803 0.587606 O\n0.701685 0.939607 0.879213 O\n0.298315 0.060393 0.120787 O\n0.848066 0.815285 0.122937 O\n0.848066 0.307652 0.122937 O\n0.151934 0.184715 0.877063 O\n0.151934 0.692348 0.877063 O\n0.737900 0.670191 0.340382 O\n0.262100 0.329809 0.659618 O\n",
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{
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"structure_string": "Ba2 Pr4 Mn6 O18\n1.0\n2.791708 4.854279 0.000000\n-2.791708 4.854279 0.000000\n0.000000 0.185290 13.699725\nBa Pr Mn O\n2 4 6 18\ndirect\n0.505830 0.505830 0.749966 Ba\n0.494170 0.494170 0.250034 Ba\n0.824242 0.824242 0.075976 Pr\n0.159044 0.159044 0.419457 Pr\n0.840956 0.840956 0.580543 Pr\n0.175758 0.175758 0.924024 Pr\n0.500000 0.500000 0.500000 Mn\n0.836629 0.836629 0.830383 Mn\n0.163371 0.163371 0.169617 Mn\n0.500000 0.500000 0.000000 Mn\n0.831193 0.831193 0.332619 Mn\n0.168807 0.168807 0.667381 Mn\n0.824192 0.296877 0.586210 O\n0.142204 0.643450 0.930877 O\n0.469273 0.989728 0.266212 O\n0.010272 0.530727 0.733788 O\n0.356550 0.857796 0.069123 O\n0.703123 0.175808 0.413790 O\n0.296877 0.824192 0.586210 O\n0.643450 0.142204 0.930877 O\n0.989728 0.469273 0.266212 O\n0.530727 0.010272 0.733788 O\n0.857796 0.356550 0.069123 O\n0.175808 0.703123 0.413790 O\n0.688570 0.688570 0.440965 O\n0.029779 0.029779 0.776545 O\n0.341142 0.341142 0.092959 O\n0.658858 0.658858 0.907041 O\n0.970221 0.970221 0.223455 O\n0.311430 0.311430 0.559035 O\n",
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"density": 6.5109549575003465,
"density_atomic": 0.08079503709264663,
"volume": 371.3099353565416,
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"formula_full": "Ba2 Pr4 Mn6 O18",
"formula_reduced": "BaPr2Mn3O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 12
},
{
"id": "mp-759345",
"created_at": "2022-09-04T14:44:49.927968Z",
"structure_string": "Li4 Ti4 P16 O48\n1.0\n13.096528 0.000000 0.000000\n0.000000 7.303053 0.000000\n0.000000 6.694965 9.443926\nLi Ti P O\n4 4 16 48\ndirect\n0.218458 0.878533 0.040642 Li\n0.718458 0.121467 0.459358 Li\n0.281542 0.878533 0.540642 Li\n0.781542 0.121467 0.959358 Li\n0.298959 0.517965 0.435722 Ti\n0.798959 0.482035 0.064278 Ti\n0.201041 0.517965 0.935722 Ti\n0.701041 0.482035 0.564278 Ti\n0.611196 0.829504 0.245897 P\n0.134229 0.413912 0.694791 P\n0.916296 0.457497 0.708518 P\n0.893729 0.070990 0.229640 P\n0.393729 0.929010 0.270360 P\n0.416296 0.542503 0.791482 P\n0.634229 0.586088 0.805209 P\n0.111196 0.170496 0.254103 P\n0.888804 0.829504 0.745897 P\n0.365771 0.413912 0.194791 P\n0.583704 0.457497 0.208518 P\n0.606271 0.070990 0.729640 P\n0.106271 0.929010 0.770360 P\n0.083704 0.542503 0.291482 P\n0.865771 0.586088 0.305209 P\n0.388804 0.170496 0.754103 P\n0.866872 0.825932 0.279731 O\n0.902516 0.218530 0.824980 O\n0.430228 0.397501 0.729310 O\n0.319006 0.840374 0.213490 O\n0.682723 0.958246 0.125318 O\n0.140775 0.381834 0.834898 O\n0.642172 0.759352 0.392607 O\n0.891282 0.240861 0.068777 O\n0.505155 0.969714 0.204523 O\n0.024400 0.512919 0.624973 O\n0.215733 0.552784 0.585930 O\n0.337709 0.430505 0.910359 O\n0.837709 0.569495 0.589641 O\n0.005155 0.030286 0.295477 O\n0.715733 0.447216 0.914070 O\n0.391282 0.759139 0.431223 O\n0.524400 0.487081 0.875027 O\n0.142172 0.240648 0.107393 O\n0.640775 0.618166 0.665102 O\n0.182723 0.041754 0.374682 O\n0.819006 0.159626 0.286510 O\n0.930228 0.602499 0.770690 O\n0.366872 0.174068 0.220269 O\n0.402516 0.781470 0.675020 O\n0.597484 0.218530 0.324980 O\n0.633128 0.825932 0.779731 O\n0.069772 0.397501 0.229310 O\n0.180994 0.840374 0.713490 O\n0.817277 0.958246 0.625318 O\n0.359225 0.381834 0.334898 O\n0.857828 0.759352 0.892607 O\n0.475600 0.512919 0.124973 O\n0.608718 0.240861 0.568777 O\n0.284267 0.552784 0.085930 O\n0.994845 0.969714 0.704523 O\n0.162291 0.430505 0.410359 O\n0.662291 0.569495 0.089641 O\n0.784267 0.447216 0.414070 O\n0.975600 0.487081 0.375027 O\n0.494845 0.030286 0.795477 O\n0.108718 0.759139 0.931223 O\n0.357828 0.240648 0.607393 O\n0.859225 0.618166 0.165102 O\n0.317277 0.041754 0.874682 O\n0.680994 0.159626 0.786510 O\n0.569772 0.602499 0.270690 O\n0.097484 0.781470 0.175020 O\n0.133128 0.174068 0.720269 O\n",
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"elements": [
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"density_atomic": 0.07971119001662184,
"volume": 903.2608845130294,
"volume_molar": 7.554950263249399,
"formula_full": "Li4 Ti4 P16 O48",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.02495251,
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"spacegroup": 14
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{
"id": "mp-1194247",
"created_at": "2022-09-04T14:44:51.490453Z",
"structure_string": "Eu11 Zn6 As12\n1.0\n2.154831 15.059994 0.000000\n-2.154831 15.059994 0.000000\n0.000000 3.943100 10.984747\nEu Zn As\n11 6 12\ndirect\n0.016711 0.016711 0.322425 Eu\n0.983289 0.983289 0.677575 Eu\n0.112693 0.112693 0.487793 Eu\n0.887307 0.887307 0.512207 Eu\n0.126254 0.126254 0.979246 Eu\n0.873746 0.873746 0.020754 Eu\n0.198855 0.198855 0.652257 Eu\n0.801145 0.801145 0.347743 Eu\n0.282107 0.282107 0.863741 Eu\n0.717893 0.717893 0.136259 Eu\n0.000000 0.000000 0.000000 Eu\n0.218987 0.218987 0.330625 Zn\n0.781013 0.781013 0.669375 Zn\n0.400897 0.400897 0.751442 Zn\n0.599103 0.599103 0.248558 Zn\n0.547520 0.547520 0.764201 Zn\n0.452480 0.452480 0.235799 Zn\n0.086365 0.086365 0.762251 As\n0.913635 0.913635 0.237749 As\n0.144841 0.144841 0.216790 As\n0.855159 0.855159 0.783210 As\n0.306888 0.306888 0.546443 As\n0.693112 0.693112 0.453557 As\n0.455064 0.455064 0.879110 As\n0.544936 0.544936 0.120890 As\n0.457567 0.457567 0.509805 As\n0.542433 0.542433 0.490195 As\n0.707601 0.707601 0.854220 As\n0.292399 0.292399 0.145780 As\n",
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"elements": [
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"volume": 712.9483496429605,
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"formula_full": "Eu11 Zn6 As12",
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"updated_at": "2021-11-28T01:36:42.506000Z",
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},
{
"id": "mp-1223542",
"created_at": "2022-09-04T14:44:47.516835Z",
"structure_string": "K1 Li2 Ru6 O12\n1.0\n0.000000 0.000000 -2.781996\n-9.630949 -0.002490 0.000000\n-4.813317 8.341164 0.000000\nK Li Ru O\n1 2 6 12\ndirect\n0.750000 0.999958 0.000043 K\n0.750000 0.333423 0.333283 Li\n0.250000 0.666601 0.666659 Li\n0.750000 0.343137 0.639616 Ru\n0.750000 0.017077 0.343414 Ru\n0.750000 0.639717 0.016982 Ru\n0.250000 0.656823 0.359751 Ru\n0.250000 0.983514 0.656751 Ru\n0.250000 0.359634 0.983600 Ru\n0.750000 0.588176 0.544586 O\n0.750000 0.867172 0.588228 O\n0.750000 0.544503 0.867182 O\n0.250000 0.412571 0.455376 O\n0.250000 0.132208 0.412520 O\n0.250000 0.455358 0.132170 O\n0.750000 0.113001 0.692572 O\n0.750000 0.194614 0.112834 O\n0.750000 0.692577 0.194558 O\n0.250000 0.891611 0.298871 O\n0.250000 0.809324 0.891700 O\n0.250000 0.299003 0.809302 O\n",
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"formula_full": "K1 Li2 Ru6 O12",
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{
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"created_at": "2022-09-04T14:44:51.183034Z",
"structure_string": "Na4 Cu4 Mo4 O20\n1.0\n5.793638 0.000000 0.000000\n0.000000 7.873504 0.000000\n0.000000 0.000000 9.758059\nNa Cu Mo O\n4 4 4 20\ndirect\n0.250000 0.371503 0.694422 Na\n0.250000 0.871503 0.805578 Na\n0.750000 0.628497 0.305578 Na\n0.750000 0.128497 0.194422 Na\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.135354 0.839727 Mo\n0.750000 0.635354 0.660273 Mo\n0.250000 0.864646 0.160273 Mo\n0.250000 0.364646 0.339727 Mo\n0.750000 0.337710 0.948486 O\n0.750000 0.837710 0.551514 O\n0.250000 0.662290 0.051514 O\n0.250000 0.162290 0.448486 O\n0.502264 0.119416 0.732814 O\n0.997736 0.619416 0.767186 O\n0.002264 0.880584 0.267186 O\n0.497736 0.380584 0.232814 O\n0.497736 0.880584 0.267186 O\n0.002264 0.380584 0.232814 O\n0.997736 0.119416 0.732814 O\n0.502264 0.619416 0.767186 O\n0.750000 0.960453 0.950821 O\n0.750000 0.460453 0.549179 O\n0.250000 0.039547 0.049179 O\n0.250000 0.539547 0.450821 O\n0.250000 0.380193 0.943356 O\n0.250000 0.880193 0.556644 O\n0.750000 0.619807 0.056644 O\n0.750000 0.119807 0.443356 O\n",
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"formula_full": "Na4 Cu4 Mo4 O20",
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"formula_anonymous": "ABCD5",
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{
"id": "mp-1218820",
"created_at": "2022-09-04T14:44:47.908222Z",
"structure_string": "Sr4 Fe6 Bi7 Pb1 O24\n1.0\n2.717957 -20.643119 0.000000\n2.717957 20.643119 0.000000\n0.000000 0.000000 5.434637\nSr Fe Bi Pb O\n4 6 7 1 24\ndirect\n0.345671 0.654329 0.500000 Sr\n0.845573 0.154427 0.000000 Sr\n0.145518 0.854482 0.000000 Sr\n0.644692 0.355308 0.500000 Sr\n0.893343 0.106657 0.500000 Fe\n0.393246 0.606754 0.000000 Fe\n0.597971 0.402029 0.000000 Fe\n0.097956 0.902044 0.500000 Fe\n0.497178 0.502822 0.000000 Fe\n0.997193 0.002807 0.500000 Fe\n0.780842 0.219158 0.500000 Bi\n0.216217 0.783783 0.500000 Bi\n0.716179 0.283821 0.000000 Bi\n0.438627 0.561373 0.500000 Bi\n0.938562 0.061438 0.000000 Bi\n0.041501 0.958499 0.000000 Bi\n0.541617 0.458383 0.500000 Bi\n0.279754 0.720246 0.000000 Pb\n0.150848 0.348705 0.749705 O\n0.651295 0.849152 0.250295 O\n0.651295 0.849152 0.749705 O\n0.150848 0.348705 0.250295 O\n0.356486 0.143390 0.749970 O\n0.856610 0.643514 0.250030 O\n0.856610 0.643514 0.749970 O\n0.356486 0.143390 0.250030 O\n0.724544 0.275456 0.500000 O\n0.218923 0.781077 0.000000 O\n0.786475 0.213525 0.000000 O\n0.286563 0.713437 0.500000 O\n0.948716 0.051284 0.500000 O\n0.448751 0.551249 0.000000 O\n0.550755 0.449245 0.000000 O\n0.050784 0.949216 0.500000 O\n0.754445 0.745102 0.249778 O\n0.254898 0.245555 0.750222 O\n0.754445 0.745102 0.750222 O\n0.254898 0.245555 0.249778 O\n0.845329 0.154671 0.500000 O\n0.345912 0.654088 0.000000 O\n0.666212 0.333788 0.000000 O\n0.166231 0.833769 0.500000 O\n",
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{
"id": "mp-1208600",
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"structure_string": "Sr2 Tl6 O10\n1.0\n1.762310 -5.798092 0.000000\n1.762310 5.798092 0.000000\n0.000000 0.000000 14.057922\nSr Tl O\n2 6 10\ndirect\n0.469415 0.530585 0.250000 Sr\n0.530585 0.469415 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.725538 0.274462 0.110716 Tl\n0.274462 0.725538 0.889284 Tl\n0.274462 0.725538 0.610716 Tl\n0.725538 0.274462 0.389284 Tl\n0.917331 0.082669 0.641824 O\n0.082669 0.917331 0.358176 O\n0.082669 0.917331 0.141824 O\n0.917331 0.082669 0.858176 O\n0.817076 0.182924 0.250000 O\n0.182924 0.817076 0.750000 O\n0.644780 0.355220 0.543537 O\n0.355220 0.644780 0.456463 O\n0.355220 0.644780 0.043537 O\n0.644780 0.355220 0.956463 O\n",
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