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{
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{
"id": "mp-862335",
"created_at": "2022-09-04T14:40:32.201519Z",
"structure_string": "Li1 As1 Rh2\n1.0\n0.000000 2.973384 2.973384\n2.973384 0.000000 2.973384\n2.973384 2.973384 0.000000\nLi As Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Pt3 Pb1\n1.0\n4.132105 0.000000 0.000000\n0.000000 4.132105 0.000000\n0.000000 0.000000 4.132105\nPt Pb\n3 1\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pb\n",
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},
{
"id": "mp-1174529",
"created_at": "2022-09-04T14:40:31.034859Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440168 2.619148 0.000000\n-1.440168 2.619148 0.000000\n0.000000 2.330186 34.509449\nLi Mn Co O\n8 2 4 14\ndirect\n0.714426 0.714426 0.929122 Li\n0.147700 0.147700 0.781389 Li\n0.568455 0.568455 0.643699 Li\n0.999763 0.999763 0.500367 Li\n0.427290 0.427290 0.357355 Li\n0.858405 0.858405 0.214370 Li\n0.280718 0.280718 0.074076 Li\n0.857126 0.857126 0.713519 Li\n0.997321 0.997321 0.000635 Mn\n0.432391 0.432391 0.857380 Mn\n0.287012 0.287012 0.570713 Co\n0.713511 0.713511 0.428909 Co\n0.142799 0.142799 0.285765 Co\n0.571028 0.571028 0.143325 Co\n0.381442 0.381442 0.967203 O\n0.802867 0.802867 0.826301 O\n0.217728 0.217728 0.677023 O\n0.643886 0.643886 0.538497 O\n0.066499 0.066499 0.396452 O\n0.504674 0.504674 0.253068 O\n0.924119 0.924119 0.110442 O\n0.054270 0.054270 0.890423 O\n0.497824 0.497824 0.750063 O\n0.930673 0.930673 0.601530 O\n0.360987 0.360987 0.461178 O\n0.780948 0.780948 0.318362 O\n0.219432 0.219432 0.175501 O\n0.616704 0.616704 0.033333 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 8
},
{
"id": "mp-1191242",
"created_at": "2022-09-04T14:40:31.963620Z",
"structure_string": "Na2 Cu3 Bi2 As2 O13\n1.0\n0.000000 5.227287 0.000000\n-4.505569 2.613643 2.124089\n4.454818 2.613643 11.575835\nNa Cu Bi As O\n2 3 2 2 13\ndirect\n0.931429 0.751666 0.575853 Na\n0.258948 0.248334 0.424147 Na\n0.995456 0.000000 0.000000 Cu\n0.699155 0.809415 0.831769 Cu\n0.340339 0.190585 0.168231 Cu\n0.342183 0.416196 0.897751 Bi\n0.656131 0.583804 0.102249 Bi\n0.115521 0.086912 0.716146 As\n0.918579 0.913088 0.283854 As\n0.920983 0.293063 0.823501 O\n0.037547 0.706937 0.176499 O\n0.065906 0.790170 0.743470 O\n0.599546 0.209830 0.256530 O\n0.013900 0.245178 0.596005 O\n0.855082 0.754822 0.403995 O\n0.490892 0.972737 0.711012 O\n0.174642 0.027263 0.288988 O\n0.098473 0.237144 0.060946 O\n0.396562 0.762856 0.939054 O\n0.588377 0.261127 0.043451 O\n0.892954 0.738873 0.956549 O\n0.467295 0.500000 0.500000 O\n",
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"density": 5.219418303038714,
"density_atomic": 0.06830266633474931,
"volume": 322.09577137411685,
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"formula_full": "Na2 Cu3 Bi2 As2 O13",
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"energy": -127.70806276,
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{
"id": "mp-758082",
"created_at": "2022-09-04T14:40:31.964406Z",
"structure_string": "Ti3 Co1 Sn2 P6 O24\n1.0\n7.948888 -4.328985 0.000000\n7.948888 4.328985 0.000000\n5.591312 0.000000 7.117735\nTi Co Sn P O\n3 1 2 6 24\ndirect\n0.647897 0.647897 0.647897 Ti\n0.855349 0.855349 0.855349 Ti\n0.348515 0.348515 0.348515 Ti\n0.150040 0.150040 0.150040 Co\n0.012435 0.012435 0.012435 Sn\n0.497440 0.497440 0.497440 Sn\n0.958437 0.249109 0.537273 P\n0.537273 0.958437 0.249109 P\n0.249109 0.537273 0.958437 P\n0.746710 0.465950 0.037727 P\n0.465950 0.037727 0.746710 P\n0.037727 0.746710 0.465950 P\n0.502315 0.129228 0.284130 O\n0.284130 0.502315 0.129228 O\n0.129228 0.284130 0.502315 O\n0.935732 0.075571 0.721064 O\n0.979357 0.222290 0.375553 O\n0.777738 0.422016 0.574284 O\n0.721064 0.935732 0.075571 O\n0.574284 0.777738 0.422016 O\n0.787548 0.629353 0.003092 O\n0.422016 0.574284 0.777738 O\n0.916779 0.281385 0.056559 O\n0.629353 0.003092 0.787548 O\n0.375553 0.979357 0.222290 O\n0.075571 0.721064 0.935732 O\n0.571615 0.443798 0.221870 O\n0.222290 0.375553 0.979357 O\n0.443798 0.221870 0.571615 O\n0.281385 0.056559 0.916779 O\n0.221870 0.571615 0.443798 O\n0.003092 0.787548 0.629353 O\n0.056559 0.916779 0.281385 O\n0.875566 0.699872 0.506392 O\n0.699872 0.506392 0.875566 O\n0.506392 0.875566 0.699872 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.423045019260013,
"density_atomic": 0.07349168950910008,
"volume": 489.8513048273616,
"volume_molar": 8.194315303166775,
"formula_full": "Ti3 Co1 Sn2 P6 O24",
"formula_reduced": "Ti3CoSn2(PO4)6",
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},
{
"id": "mp-727231",
"created_at": "2022-09-04T14:40:31.966345Z",
"structure_string": "Cu4 S16 N4\n1.0\n5.226547 0.000000 0.000000\n0.000000 8.533808 0.000000\n0.000000 0.000000 12.526347\nCu S N\n4 16 4\ndirect\n0.977805 0.642273 0.069543 Cu\n0.522195 0.357727 0.569543 Cu\n0.477805 0.857727 0.930457 Cu\n0.022195 0.142273 0.430457 Cu\n0.623785 0.800039 0.099058 S\n0.876215 0.199961 0.599058 S\n0.123785 0.699961 0.900942 S\n0.376215 0.300039 0.400942 S\n0.366062 0.648343 0.161197 S\n0.133938 0.351657 0.661197 S\n0.866062 0.851657 0.838803 S\n0.633938 0.148343 0.338803 S\n0.456989 0.417385 0.098839 S\n0.043011 0.582615 0.598839 S\n0.956989 0.082615 0.901161 S\n0.543011 0.917385 0.401161 S\n0.833251 0.399515 0.097801 S\n0.666749 0.600485 0.597801 S\n0.333251 0.100485 0.902199 S\n0.166749 0.899515 0.402199 S\n0.844119 0.566328 0.339956 N\n0.655881 0.433672 0.839956 N\n0.344119 0.933672 0.660044 N\n0.155881 0.066328 0.160044 N\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.04295651849842684,
"volume": 558.7044955907899,
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"formula_full": "Cu4 S16 N4",
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},
{
"id": "mp-1105651",
"created_at": "2022-09-04T14:40:30.978630Z",
"structure_string": "Ca10 Pt6\n1.0\n-5.738039 5.738039 2.986559\n5.738039 -5.738039 2.986559\n5.738039 5.738039 -2.986559\nCa Pt\n10 6\ndirect\n0.711646 0.582121 0.293767 Ca\n0.288354 0.417879 0.706233 Ca\n0.788354 0.082121 0.870475 Ca\n0.211646 0.917879 0.129525 Ca\n0.582121 0.288354 0.870475 Ca\n0.417879 0.711646 0.129525 Ca\n0.082121 0.211646 0.293767 Ca\n0.917879 0.788354 0.706233 Ca\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.155917 0.655917 0.811834 Pt\n0.844083 0.344083 0.188166 Pt\n0.344083 0.155917 0.500000 Pt\n0.655917 0.844083 0.500000 Pt\n0.250000 0.250000 0.000000 Pt\n0.750000 0.750000 0.000000 Pt\n",
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"formula_full": "Ca10 Pt6",
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{
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"created_at": "2022-09-04T14:40:31.974492Z",
"structure_string": "Sm2 Ga5 Cu3\n1.0\n4.207446 0.000000 0.000000\n0.000000 4.207446 0.000000\n0.000000 0.000000 10.265520\nSm Ga Cu\n2 5 3\ndirect\n0.500000 0.000000 0.744197 Sm\n0.000000 0.500000 0.255803 Sm\n0.000000 0.500000 0.862871 Ga\n0.500000 0.000000 0.378469 Ga\n0.500000 0.000000 0.137129 Ga\n0.000000 0.500000 0.621531 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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"formula_full": "Sm2 Ga5 Cu3",
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"energy": -41.56406382,
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{
"id": "mp-11726",
"created_at": "2022-09-04T14:40:31.484646Z",
"structure_string": "La2 Si8 Ni18\n1.0\n-3.922778 3.922778 5.718311\n3.922778 -3.922778 5.718311\n3.922778 3.922778 -5.718311\nLa Si Ni\n2 8 18\ndirect\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.447006 0.947006 0.159440 Si\n0.212434 0.712434 0.159440 Si\n0.712434 0.552994 0.500000 Si\n0.947006 0.787566 0.500000 Si\n0.287566 0.447006 0.500000 Si\n0.787566 0.287566 0.840560 Si\n0.552994 0.052994 0.840560 Si\n0.052994 0.212434 0.500000 Si\n0.568798 0.704254 0.273052 Ni\n0.795746 0.931202 0.726948 Ni\n0.315742 0.815742 0.761844 Ni\n0.815742 0.053898 0.500000 Ni\n0.431202 0.295746 0.726948 Ni\n0.184258 0.946102 0.500000 Ni\n0.446102 0.684258 0.500000 Ni\n0.946102 0.446102 0.761844 Ni\n0.684258 0.184258 0.238156 Ni\n0.053898 0.553898 0.238156 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.295746 0.568798 0.864545 Ni\n0.931202 0.204254 0.135455 Ni\n0.068798 0.795746 0.864545 Ni\n0.204254 0.068798 0.273052 Ni\n0.553898 0.315742 0.500000 Ni\n0.704254 0.431202 0.135455 Ni\n",
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},
{
"id": "mp-773089",
"created_at": "2022-09-04T14:40:31.985180Z",
"structure_string": "K3 Li2 Nb6 P3 O24\n1.0\n5.290722 -6.678429 0.000000\n5.290722 6.678429 0.000000\n-3.139395 0.000000 7.920691\nK Li Nb P O\n3 2 6 3 24\ndirect\n0.403158 0.088428 0.688339 K\n0.088428 0.688339 0.403158 K\n0.688339 0.403158 0.088428 K\n0.633739 0.633739 0.633739 Li\n0.366298 0.366298 0.366298 Li\n0.652968 0.844704 0.974712 Nb\n0.974712 0.652968 0.844704 Nb\n0.023809 0.154734 0.345455 Nb\n0.844704 0.974712 0.652968 Nb\n0.345455 0.023809 0.154734 Nb\n0.154734 0.345455 0.023809 Nb\n0.284410 0.500059 0.717806 P\n0.717806 0.284410 0.500059 P\n0.500059 0.717806 0.284410 P\n0.025583 0.500366 0.975904 O\n0.152869 0.846870 0.000130 O\n0.297421 0.416334 0.862749 O\n0.791701 0.683970 0.930358 O\n0.000130 0.152869 0.846870 O\n0.137808 0.581483 0.703212 O\n0.453430 0.636513 0.750878 O\n0.252145 0.363712 0.548110 O\n0.683970 0.930358 0.791701 O\n0.703212 0.137808 0.581483 O\n0.750878 0.453430 0.636513 O\n0.930358 0.791701 0.683970 O\n0.975904 0.025583 0.500366 O\n0.208894 0.070086 0.317475 O\n0.548110 0.252145 0.363712 O\n0.862749 0.297421 0.416334 O\n0.070086 0.317475 0.208894 O\n0.636513 0.750878 0.453430 O\n0.363712 0.548110 0.252145 O\n0.416334 0.862749 0.297421 O\n0.317475 0.208894 0.070086 O\n0.581483 0.703212 0.137808 O\n0.846870 0.000130 0.152869 O\n0.500366 0.975904 0.025583 O\n",
"nsites": 38,
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"elements": [
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"formula_full": "K3 Li2 Nb6 P3 O24",
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{
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}