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{
"id": "mp-1245823",
"created_at": "2022-09-04T14:42:23.267923Z",
"structure_string": "Sr6 Os4 N8\n1.0\n7.315647 -0.065274 -0.139085\n-5.620301 7.182068 0.000000\n-0.201754 -0.157882 5.634573\nSr Os N\n6 4 8\ndirect\n0.243703 0.989902 0.036660 Sr\n0.756297 0.746200 0.463340 Sr\n0.756297 0.010098 0.963340 Sr\n0.243703 0.253800 0.536660 Sr\n0.000000 0.598109 0.750000 Sr\n0.000000 0.401891 0.250000 Sr\n0.593224 0.161378 0.591011 Os\n0.406776 0.568154 0.908989 Os\n0.406776 0.838622 0.408989 Os\n0.593224 0.431846 0.091011 Os\n0.237670 0.938036 0.526022 N\n0.762330 0.700366 0.973978 N\n0.762330 0.061964 0.473978 N\n0.237670 0.299634 0.026022 N\n0.658382 0.274844 0.910933 N\n0.341618 0.616462 0.589067 N\n0.341618 0.725156 0.089067 N\n0.658382 0.383538 0.410933 N\n",
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{
"id": "mp-1247424",
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"elements": [
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"density": 8.232203273174195,
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{
"id": "mp-1105302",
"created_at": "2022-09-04T14:45:03.573321Z",
"structure_string": "Sr6 P12\n1.0\n11.912296 0.000000 0.000000\n0.000000 6.173998 0.000000\n0.000000 4.477816 6.029462\nSr P\n6 12\ndirect\n0.833479 0.212154 0.684913 Sr\n0.333479 0.787846 0.815087 Sr\n0.166521 0.787846 0.315087 Sr\n0.666521 0.212154 0.184913 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.599740 0.932449 0.711980 P\n0.099740 0.067551 0.788020 P\n0.400260 0.067551 0.288020 P\n0.900260 0.932449 0.211980 P\n0.870877 0.798648 0.560630 P\n0.370877 0.201352 0.939370 P\n0.129123 0.201352 0.439370 P\n0.629123 0.798648 0.060630 P\n0.695259 0.662166 0.666248 P\n0.195259 0.337834 0.833752 P\n0.304741 0.337834 0.333752 P\n0.804741 0.662166 0.166248 P\n",
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"nelements": 2,
"elements": [
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"chemical_system": "P-Sr",
"density": 3.3604476084655808,
"density_atomic": 0.040591208533568957,
"volume": 443.44577681430667,
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"formula_full": "Sr6 P12",
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},
{
"id": "mp-1187135",
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"structure_string": "Sr6 P2\n1.0\n3.767061 -6.524740 0.000000\n3.767061 6.524740 0.000000\n0.000000 0.000000 5.480464\nSr P\n6 2\ndirect\n0.179300 0.358601 0.250000 Sr\n0.641399 0.820700 0.250000 Sr\n0.179300 0.820700 0.250000 Sr\n0.820700 0.641399 0.750000 Sr\n0.358601 0.179300 0.750000 Sr\n0.820700 0.179300 0.750000 Sr\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n",
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"elements": [
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{
"id": "mp-1853",
"created_at": "2022-09-04T14:47:18.825081Z",
"structure_string": "Sr6 P28\n1.0\n12.872916 0.000000 0.000000\n0.000000 6.385608 0.000000\n0.000000 6.396948 9.967596\nSr P\n6 28\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.158699 0.417547 0.889718 Sr\n0.658699 0.582453 0.610282 Sr\n0.841301 0.582453 0.110282 Sr\n0.341301 0.417547 0.389718 Sr\n0.323748 0.710270 0.951330 P\n0.823748 0.289730 0.548670 P\n0.676252 0.289730 0.048670 P\n0.176252 0.710270 0.451330 P\n0.417406 0.560376 0.859593 P\n0.917406 0.439624 0.640407 P\n0.582594 0.439624 0.140407 P\n0.082594 0.560376 0.359593 P\n0.290770 0.078119 0.770626 P\n0.790770 0.921881 0.729374 P\n0.709230 0.921881 0.229374 P\n0.209230 0.078119 0.270626 P\n0.446628 0.211588 0.680486 P\n0.946628 0.788412 0.819514 P\n0.553372 0.788412 0.319514 P\n0.053372 0.211588 0.180486 P\n0.225901 0.965234 0.638727 P\n0.725901 0.034766 0.861273 P\n0.774099 0.034766 0.361273 P\n0.274099 0.965234 0.138727 P\n0.996305 0.116086 0.816889 P\n0.496305 0.883914 0.683111 P\n0.003695 0.883914 0.183111 P\n0.503695 0.116086 0.316889 P\n0.351461 0.729324 0.647236 P\n0.851461 0.270676 0.852764 P\n0.648539 0.270676 0.352764 P\n0.148539 0.729324 0.147236 P\n",
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"density": 2.8230984596876674,
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{
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"structure_string": "Sr6 P6\n1.0\n4.050193 -7.015140 0.000000\n4.050193 7.015140 0.000000\n0.000000 0.000000 6.050517\nSr P\n6 6\ndirect\n0.000000 0.640874 0.500000 Sr\n0.359126 0.359126 0.500000 Sr\n0.640874 0.000000 0.500000 Sr\n0.000000 0.305749 0.000000 Sr\n0.694251 0.694251 0.000000 Sr\n0.305749 0.000000 0.000000 Sr\n0.666667 0.333333 0.191863 P\n0.666667 0.333333 0.808137 P\n0.333333 0.666667 0.808137 P\n0.333333 0.666667 0.191863 P\n0.000000 0.000000 0.686874 P\n0.000000 0.000000 0.313126 P\n",
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{
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"structure_string": "Sr6 P8\n1.0\n0.000000 7.186648 8.735256\n2.935523 0.000000 8.735256\n2.935523 7.186648 0.000000\nSr P\n6 8\ndirect\n0.571650 0.093941 0.418929 Sr\n0.912525 0.427657 0.090910 Sr\n0.821842 0.342365 0.680337 Sr\n0.164982 0.675502 0.327009 Sr\n0.508454 0.997020 0.989634 Sr\n0.251375 0.751615 0.750519 Sr\n0.085189 0.416939 0.583004 P\n0.920660 0.577972 0.424272 P\n0.669373 0.336800 0.170097 P\n0.828101 0.167882 0.326893 P\n0.514830 0.828919 0.667012 P\n0.995274 0.656958 0.815729 P\n0.418591 0.732787 0.262795 P\n0.590099 0.250862 0.729578 P\n",
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{
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"structure_string": "Sr6 P8\n1.0\n0.000000 7.186648 8.735256\n2.935523 0.000000 8.735256\n2.935523 7.186648 0.000000\nSr P\n6 8\ndirect\n0.577089 0.086607 0.419432 Sr\n0.916872 0.419432 0.086607 Sr\n0.830568 0.333128 0.672911 Sr\n0.163393 0.672911 0.333128 Sr\n0.505815 0.994185 0.994185 Sr\n0.255815 0.744185 0.744185 Sr\n0.083834 0.418090 0.577624 P\n0.920452 0.577624 0.418090 P\n0.672376 0.329548 0.166166 P\n0.831910 0.166166 0.329548 P\n0.524259 0.821907 0.658955 P\n0.994880 0.658955 0.821907 P\n0.428093 0.725741 0.255120 P\n0.591045 0.255120 0.725741 P\n",
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{
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"structure_string": "Sr6 P8 O26\n1.0\n7.361690 0.000000 0.000000\n-0.596959 7.827609 0.000000\n-2.347652 -2.426081 9.756265\nSr P O\n6 8 26\ndirect\n0.785774 0.770535 0.374099 Sr\n0.214226 0.229465 0.625901 Sr\n0.706700 0.220916 0.136102 Sr\n0.293300 0.779084 0.863898 Sr\n0.750619 0.015960 0.756816 Sr\n0.249381 0.984040 0.243184 Sr\n0.137988 0.463298 0.347724 P\n0.862012 0.536702 0.652276 P\n0.826148 0.810497 0.021602 P\n0.173852 0.189503 0.978398 P\n0.671251 0.189820 0.488395 P\n0.328749 0.810180 0.511605 P\n0.638377 0.460980 0.858813 P\n0.361623 0.539020 0.141187 P\n0.454397 0.509673 0.788404 O\n0.545603 0.490327 0.211596 O\n0.790756 0.469488 0.770822 O\n0.209244 0.530512 0.229178 O\n0.182845 0.283446 0.363425 O\n0.817155 0.716554 0.636575 O\n0.991297 0.808261 0.956354 O\n0.008703 0.191739 0.043646 O\n0.744477 0.401218 0.514739 O\n0.255523 0.598782 0.485261 O\n0.932645 0.487422 0.317176 O\n0.067355 0.512578 0.682824 O\n0.525908 0.180925 0.571354 O\n0.474092 0.819075 0.428646 O\n0.336357 0.099229 0.046163 O\n0.663643 0.900771 0.953837 O\n0.155047 0.897018 0.456214 O\n0.844953 0.102982 0.543786 O\n0.118193 0.120226 0.821936 O\n0.881807 0.879774 0.178064 O\n0.263693 0.397051 0.000851 O\n0.736307 0.602949 0.999149 O\n0.400462 0.871681 0.667167 O\n0.599538 0.128319 0.332833 O\n0.366380 0.716912 0.107537 O\n0.633620 0.283088 0.892463 O\n",
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{
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{
"id": "mp-1173249",
"created_at": "2022-09-04T14:47:41.831335Z",
"structure_string": "Sr6 Pr14 Cr18 Ni2 O60\n1.0\n5.562894 -0.014706 0.002317\n-0.014665 5.516118 0.005178\n0.007932 0.047583 39.153430\nSr Pr Cr Ni O\n6 14 18 2 60\ndirect\n0.025862 0.994076 0.049862 Sr\n0.025856 0.995235 0.249177 Sr\n0.029485 0.992957 0.449568 Sr\n0.029225 0.994843 0.649760 Sr\n0.028499 0.994002 0.849404 Sr\n0.476342 0.496342 0.149612 Sr\n0.463159 0.494298 0.350669 Pr\n0.459667 0.492872 0.550768 Pr\n0.459469 0.492465 0.750581 Pr\n0.464152 0.494561 0.950907 Pr\n0.539131 0.509176 0.049895 Pr\n0.540254 0.509600 0.249060 Pr\n0.543356 0.510733 0.649591 Pr\n0.539502 0.510206 0.449418 Pr\n0.543469 0.510098 0.849315 Pr\n0.960733 0.009343 0.149671 Pr\n0.957896 0.008790 0.550788 Pr\n0.958703 0.007303 0.750408 Pr\n0.957878 0.009968 0.350932 Pr\n0.958493 0.009465 0.950731 Pr\n0.001316 0.501363 0.000134 Cr\n0.003304 0.499789 0.099842 Cr\n0.001720 0.502187 0.299653 Cr\n0.000874 0.503675 0.500091 Cr\n0.496716 0.001820 0.099803 Cr\n0.496777 0.999025 0.000214 Cr\n0.497430 0.998860 0.299711 Cr\n0.496913 0.000831 0.499999 Cr\n0.496691 0.000734 0.199580 Cr\n0.497116 0.999456 0.699798 Cr\n0.497844 0.999191 0.899740 Cr\n0.497714 0.997683 0.600211 Cr\n0.497085 0.999606 0.400344 Cr\n0.497957 0.998006 0.799956 Cr\n0.003428 0.500280 0.199578 Cr\n0.001205 0.501724 0.699756 Cr\n0.000583 0.500733 0.400342 Cr\n0.002742 0.500825 0.899514 Cr\n0.000795 0.500066 0.600363 Ni\n0.000865 0.500275 0.800051 Ni\n0.010343 0.574790 0.149394 O\n0.018917 0.577577 0.349205 O\n0.018656 0.575009 0.548291 O\n0.017628 0.573903 0.747991 O\n0.017235 0.575569 0.948937 O\n0.211003 0.219654 0.107952 O\n0.214334 0.222176 0.308836 O\n0.214541 0.222706 0.509572 O\n0.216100 0.219400 0.709465 O\n0.216590 0.221425 0.909186 O\n0.216907 0.208125 0.192767 O\n0.225398 0.205796 0.591349 O\n0.215011 0.216700 0.390731 O\n0.225583 0.205814 0.791199 O\n0.215881 0.217265 0.990748 O\n0.281549 0.707801 0.092840 O\n0.289711 0.701908 0.292908 O\n0.288916 0.701955 0.493256 O\n0.288190 0.700947 0.692987 O\n0.294544 0.703155 0.006791 O\n0.288116 0.700567 0.892978 O\n0.288953 0.719350 0.207749 O\n0.293736 0.703737 0.407270 O\n0.299498 0.717235 0.606994 O\n0.299024 0.717005 0.806491 O\n0.490947 0.078171 0.050179 O\n0.490388 0.081929 0.649784 O\n0.490609 0.075206 0.249187 O\n0.490740 0.081670 0.450416 O\n0.491680 0.080366 0.849544 O\n0.514287 0.925892 0.349660 O\n0.517175 0.944171 0.151174 O\n0.515040 0.923496 0.550134 O\n0.513985 0.923796 0.749783 O\n0.513494 0.926463 0.949595 O\n0.722508 0.269758 0.193327 O\n0.715696 0.284807 0.391304 O\n0.707170 0.274411 0.591885 O\n0.729356 0.279120 0.106909 O\n0.719761 0.286129 0.308283 O\n0.707718 0.274697 0.791631 O\n0.720309 0.287353 0.509163 O\n0.716983 0.283414 0.991146 O\n0.721555 0.287853 0.708722 O\n0.722598 0.287636 0.908475 O\n0.772124 0.778151 0.206414 O\n0.780434 0.779649 0.005970 O\n0.771414 0.791744 0.606042 O\n0.780722 0.780211 0.406597 O\n0.777494 0.769231 0.093658 O\n0.770141 0.790735 0.805701 O\n0.779959 0.777683 0.693085 O\n0.781194 0.772938 0.293259 O\n0.781518 0.774174 0.493434 O\n0.780480 0.774762 0.892996 O\n0.979527 0.440961 0.250975 O\n0.979350 0.440552 0.050904 O\n0.979357 0.442015 0.652333 O\n0.979721 0.437211 0.451552 O\n0.977997 0.441615 0.852089 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Ni-O-Pr-Sr",
"density": 6.235761428154951,
"density_atomic": 0.08323374557067412,
"volume": 1201.4357796152474,
"volume_molar": 7.235215378943359,
"formula_full": "Sr6 Pr14 Cr18 Ni2 O60",
"formula_reduced": "Sr3Pr7Cr9NiO30",
"formula_anonymous": "AB3C7D9E30",
"energy": -846.5198786999998,
"energy_per_atom": -8.465198786999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -764.2358787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.3261351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.186000Z",
"spacegroup": 1
},
{
"id": "mp-1218599",
"created_at": "2022-09-04T14:44:04.991974Z",
"structure_string": "Sr6 Pr3 Cu6 O17\n1.0\n-1.897150 5.786366 10.161182\n1.897150 -5.786366 10.161182\n1.897150 5.786366 -10.161182\nSr Pr Cu O\n6 3 6 17\ndirect\n0.143382 0.824049 0.324926 Sr\n0.856618 0.181544 0.680667 Sr\n0.500877 0.181544 0.324926 Sr\n0.499123 0.824049 0.680667 Sr\n0.802740 0.801753 0.999013 Sr\n0.197260 0.196273 0.999013 Sr\n0.000000 0.002820 0.002820 Pr\n0.296451 0.983433 0.279884 Pr\n0.703549 0.983433 0.686982 Pr\n0.750592 0.396197 0.352301 Cu\n0.249408 0.601709 0.645605 Cu\n0.956104 0.601709 0.352301 Cu\n0.043896 0.396197 0.645605 Cu\n0.413936 0.457679 0.043743 Cu\n0.586064 0.629807 0.043743 Cu\n0.862918 0.501804 0.364722 O\n0.137082 0.501804 0.638886 O\n0.048968 0.906226 0.141202 O\n0.951032 0.092233 0.857258 O\n0.234976 0.092233 0.141202 O\n0.765024 0.906226 0.857258 O\n0.743000 0.576628 0.157223 O\n0.257000 0.414223 0.833628 O\n0.580595 0.414223 0.157223 O\n0.419405 0.576628 0.833628 O\n0.319769 0.307971 0.988202 O\n0.680231 0.668433 0.988202 O\n0.642039 0.298184 0.341858 O\n0.357961 0.699819 0.656146 O\n0.043673 0.699819 0.341858 O\n0.956327 0.298184 0.656146 O\n0.500000 0.778166 0.278166 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Cu",
"O"
],
"chemical_system": "Cu-O-Pr-Sr",
"density": 5.96102377021399,
"density_atomic": 0.07171965411132863,
"volume": 446.1817391133426,
"volume_molar": 8.396778867131708,
"formula_full": "Sr6 Pr3 Cu6 O17",
"formula_reduced": "Sr6Pr3Cu6O17",
"formula_anonymous": "A3B6C6D17",
"energy": -211.37408887,
"energy_per_atom": -6.6054402771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.69508887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1542192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.047000Z",
"spacegroup": 44
}
]
}