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{
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"results": [
{
"id": "mp-1237095",
"created_at": "2022-09-04T14:40:24.821171Z",
"structure_string": "Cd12 Se16\n1.0\n9.843565 0.000000 0.000000\n-4.921783 11.403120 -2.495481\n0.000000 -2.763053 10.360460\nCd Se\n12 16\ndirect\n0.197064 0.443385 0.223252 Cd\n0.043162 0.391956 0.711901 Cd\n0.309314 0.707996 0.161186 Cd\n0.246796 0.791136 0.788273 Cd\n0.509689 0.066309 0.205218 Cd\n0.515896 0.112087 0.762557 Cd\n0.579655 0.443385 0.223252 Cd\n0.682128 0.391956 0.711901 Cd\n0.889954 0.066309 0.205218 Cd\n0.929525 0.112087 0.762557 Cd\n0.732015 0.707996 0.161186 Cd\n0.877673 0.791136 0.788273 Cd\n0.143733 0.203582 0.130758 Se\n0.185145 0.311138 0.827493 Se\n0.116044 0.628619 0.299106 Se\n0.060011 0.539482 0.596728 Se\n0.143021 0.952708 0.801543 Se\n0.393182 0.203582 0.130758 Se\n0.459327 0.311138 0.827493 Se\n0.481584 0.629837 0.273631 Se\n0.403361 0.827106 0.016280 Se\n0.480291 0.876934 0.643599 Se\n0.770470 0.207607 0.364433 Se\n0.816305 0.299276 0.834637 Se\n0.845908 0.628619 0.299106 Se\n0.812804 0.539482 0.596728 Se\n0.757077 0.827106 0.016280 Se\n0.729976 0.876934 0.643599 Se\n",
"nsites": 28,
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"Cd",
"Se"
],
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"volume": 1095.061389633352,
"volume_molar": 23.55219224719018,
"formula_full": "Cd12 Se16",
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"energy": -80.08445029,
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"spacegroup": 8
},
{
"id": "mp-1227666",
"created_at": "2022-09-04T14:40:24.823498Z",
"structure_string": "Ca4 Mn6 Si5 O28\n1.0\n3.060829 -4.372905 0.000000\n3.060829 4.372905 0.000000\n0.000000 0.000000 19.650767\nCa Mn Si O\n4 6 5 28\ndirect\n0.693351 0.306649 0.101200 Ca\n0.304062 0.695938 0.412530 Ca\n0.693351 0.306649 0.898800 Ca\n0.304062 0.695938 0.587470 Ca\n0.496689 0.999625 0.251400 Mn\n0.000375 0.503311 0.251400 Mn\n0.496689 0.999625 0.748600 Mn\n0.000375 0.503311 0.748600 Mn\n0.684953 0.793160 0.000000 Mn\n0.206840 0.315047 0.000000 Mn\n0.027546 0.972454 0.151878 Si\n0.966363 0.033637 0.348676 Si\n0.027546 0.972454 0.848122 Si\n0.966363 0.033637 0.651324 Si\n0.897989 0.102011 0.500000 Si\n0.342168 0.093982 0.168518 O\n0.095491 0.350971 0.332843 O\n0.342168 0.093982 0.831482 O\n0.095491 0.350971 0.667157 O\n0.649029 0.904509 0.332843 O\n0.906018 0.657832 0.168518 O\n0.649029 0.904509 0.667157 O\n0.906018 0.657832 0.831482 O\n0.362219 0.637781 0.222293 O\n0.635706 0.364294 0.278969 O\n0.362219 0.637781 0.777707 O\n0.635706 0.364294 0.721031 O\n0.867005 0.132995 0.198431 O\n0.131445 0.868555 0.306027 O\n0.867005 0.132995 0.801569 O\n0.131445 0.868555 0.693973 O\n0.507358 0.078819 0.000000 O\n0.041314 0.425782 0.500000 O\n0.574218 0.958686 0.500000 O\n0.921181 0.492642 0.000000 O\n0.965563 0.034437 0.070246 O\n0.016068 0.983932 0.430803 O\n0.965563 0.034437 0.929754 O\n0.016068 0.983932 0.569197 O\n0.443428 0.556572 0.061409 O\n0.582599 0.417401 0.430401 O\n0.443428 0.556572 0.938591 O\n0.582599 0.417401 0.569599 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.4040083670431467,
"density_atomic": 0.08174286283531015,
"volume": 526.0398095749767,
"volume_molar": 7.367176229358385,
"formula_full": "Ca4 Mn6 Si5 O28",
"formula_reduced": "Ca4Mn6Si5O28",
"formula_anonymous": "A4B5C6D28",
"energy": -330.14061546000005,
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"updated_at": "2021-11-28T01:34:55.041000Z",
"spacegroup": 38
},
{
"id": "mp-1198760",
"created_at": "2022-09-04T14:40:24.834892Z",
"structure_string": "Na40 Sn104\n1.0\n9.166974 -0.000000 0.000000\n-4.583487 9.857974 -0.000000\n0.000000 -0.000000 50.916933\nNa Sn\n40 104\ndirect\n0.416092 0.832184 0.250000 Na\n0.583908 0.167816 0.750000 Na\n0.942959 0.885918 0.250000 Na\n0.057041 0.114082 0.750000 Na\n0.930571 0.861142 0.020636 Na\n0.069429 0.138858 0.979364 Na\n0.930571 0.861142 0.479364 Na\n0.069429 0.138858 0.520636 Na\n0.578034 0.156067 0.074730 Na\n0.421966 0.843933 0.925270 Na\n0.578034 0.156067 0.425270 Na\n0.421966 0.843933 0.574730 Na\n0.198012 0.396025 0.142668 Na\n0.801988 0.603975 0.857332 Na\n0.198012 0.396025 0.357332 Na\n0.801988 0.603975 0.642668 Na\n0.357377 0.714754 0.750000 Na\n0.642623 0.285246 0.250000 Na\n0.095385 0.190771 0.414013 Na\n0.904615 0.809229 0.585987 Na\n0.095385 0.190771 0.085987 Na\n0.904615 0.809229 0.914013 Na\n0.899567 0.315422 0.875274 Na\n0.584144 0.684578 0.124726 Na\n0.899567 0.315422 0.624726 Na\n0.584144 0.684578 0.375274 Na\n0.100433 0.684578 0.124726 Na\n0.415856 0.315422 0.875274 Na\n0.100433 0.684578 0.375274 Na\n0.415856 0.315422 0.624726 Na\n0.931323 0.433207 0.312833 Na\n0.498116 0.566793 0.687167 Na\n0.931323 0.433207 0.187167 Na\n0.498116 0.566793 0.812833 Na\n0.068677 0.566793 0.687167 Na\n0.501884 0.433207 0.312833 Na\n0.068677 0.566793 0.812833 Na\n0.501884 0.433207 0.187167 Na\n0.197855 0.395711 0.250000 Na\n0.802145 0.604289 0.750000 Na\n0.400402 0.800805 0.050726 Sn\n0.599598 0.199195 0.949274 Sn\n0.400402 0.800805 0.449274 Sn\n0.599598 0.199195 0.550726 Sn\n0.001190 0.002380 0.152465 Sn\n0.998810 0.997620 0.847535 Sn\n0.001190 0.002380 0.347535 Sn\n0.998810 0.997620 0.652465 Sn\n0.871667 0.743334 0.080450 Sn\n0.128333 0.256666 0.919550 Sn\n0.871667 0.743334 0.419550 Sn\n0.128333 0.256666 0.580450 Sn\n0.583595 0.167189 0.190897 Sn\n0.416405 0.832811 0.809103 Sn\n0.583595 0.167189 0.309103 Sn\n0.416405 0.832811 0.690897 Sn\n0.860548 0.721097 0.169411 Sn\n0.139452 0.278903 0.830589 Sn\n0.860548 0.721097 0.330589 Sn\n0.139452 0.278903 0.669411 Sn\n0.278314 0.556628 0.081786 Sn\n0.721686 0.443372 0.918214 Sn\n0.278314 0.556628 0.418214 Sn\n0.721686 0.443372 0.581786 Sn\n0.769978 0.539955 0.038197 Sn\n0.230022 0.460045 0.961803 Sn\n0.769978 0.539955 0.461803 Sn\n0.230022 0.460045 0.538197 Sn\n0.340039 0.680079 0.178237 Sn\n0.659961 0.319921 0.821763 Sn\n0.340039 0.680079 0.321763 Sn\n0.659961 0.319921 0.678237 Sn\n0.202861 0.937875 0.068978 Sn\n0.264986 0.062125 0.931022 Sn\n0.202861 0.937875 0.431022 Sn\n0.264986 0.062125 0.568978 Sn\n0.797139 0.062125 0.931022 Sn\n0.735014 0.937875 0.068978 Sn\n0.797139 0.062125 0.568978 Sn\n0.735014 0.937875 0.431022 Sn\n0.473730 0.947461 0.153149 Sn\n0.526270 0.052539 0.846851 Sn\n0.473730 0.947461 0.346851 Sn\n0.526270 0.052539 0.653149 Sn\n0.288051 0.171014 0.031691 Sn\n0.117037 0.828986 0.968309 Sn\n0.288051 0.171014 0.468309 Sn\n0.117037 0.828986 0.531691 Sn\n0.711949 0.828986 0.968309 Sn\n0.882963 0.171014 0.031691 Sn\n0.711949 0.828986 0.531691 Sn\n0.882963 0.171014 0.468309 Sn\n0.095019 0.190037 0.197265 Sn\n0.904981 0.809963 0.802735 Sn\n0.095019 0.190037 0.302735 Sn\n0.904981 0.809963 0.697265 Sn\n0.510230 0.344043 0.122243 Sn\n0.166187 0.655957 0.877757 Sn\n0.510230 0.344043 0.377757 Sn\n0.166187 0.655957 0.622243 Sn\n0.489770 0.655957 0.877757 Sn\n0.833813 0.344043 0.122243 Sn\n0.489770 0.655957 0.622243 Sn\n0.833813 0.344043 0.377757 Sn\n0.291033 0.056062 0.122093 Sn\n0.234971 0.943938 0.877907 Sn\n0.291033 0.056062 0.377907 Sn\n0.234971 0.943938 0.622093 Sn\n0.708967 0.943938 0.877907 Sn\n0.765029 0.056062 0.122093 Sn\n0.708967 0.943938 0.622093 Sn\n0.765029 0.056062 0.377907 Sn\n0.776703 0.059925 0.220817 Sn\n0.716778 0.940075 0.779183 Sn\n0.776703 0.059925 0.279183 Sn\n0.716778 0.940075 0.720817 Sn\n0.223297 0.940075 0.779183 Sn\n0.283222 0.059925 0.220817 Sn\n0.223297 0.940075 0.720817 Sn\n0.283222 0.059925 0.279183 Sn\n0.427545 0.855089 0.994334 Sn\n0.572455 0.144911 0.005666 Sn\n0.427545 0.855089 0.505666 Sn\n0.572455 0.144911 0.494334 Sn\n0.942234 0.406752 0.066523 Sn\n0.535482 0.593248 0.933477 Sn\n0.942234 0.406752 0.433477 Sn\n0.535482 0.593248 0.566523 Sn\n0.057766 0.593248 0.933477 Sn\n0.464518 0.406752 0.066523 Sn\n0.057766 0.593248 0.566523 Sn\n0.464518 0.406752 0.433477 Sn\n0.119481 0.765314 0.206595 Sn\n0.354167 0.234686 0.793405 Sn\n0.119481 0.765314 0.293405 Sn\n0.354167 0.234686 0.706595 Sn\n0.880519 0.234686 0.793405 Sn\n0.645833 0.765314 0.206595 Sn\n0.880519 0.234686 0.706595 Sn\n0.645833 0.765314 0.293405 Sn\n0.955349 0.578353 0.250000 Sn\n0.376995 0.421647 0.750000 Sn\n0.044651 0.421647 0.750000 Sn\n0.623005 0.578353 0.250000 Sn\n",
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"elements": [
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"Sn"
],
"chemical_system": "Na-Sn",
"density": 4.787343071645143,
"density_atomic": 0.03129583823213194,
"volume": 4601.25077756035,
"volume_molar": 19.24262489897769,
"formula_full": "Na40 Sn104",
"formula_reduced": "Na5Sn13",
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"updated_at": "2021-11-28T01:34:54.055000Z",
"spacegroup": 63
},
{
"id": "mp-867149",
"created_at": "2022-09-04T14:40:24.837216Z",
"structure_string": "Sr2 Cd1 Sn1\n1.0\n0.000000 4.059275 4.059275\n4.059275 0.000000 4.059275\n4.059275 4.059275 0.000000\nSr Cd Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Sn\n",
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],
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"density_atomic": 0.029900921544985158,
"volume": 133.7751411434629,
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"formula_full": "Sr2 Cd1 Sn1",
"formula_reduced": "Sr2CdSn",
"formula_anonymous": "ABC2",
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{
"id": "mp-4071",
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"structure_string": "Er2 Ni3 B6\n1.0\n3.840533 -4.302922 0.000000\n3.840533 4.302922 0.000000\n0.000000 0.000000 3.457714\nEr Ni B\n2 3 6\ndirect\n0.275143 0.724857 0.000000 Er\n0.724857 0.275142 0.000000 Er\n0.228528 0.228528 0.000000 Ni\n0.771472 0.771472 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.612383 0.612383 0.500000 B\n0.387617 0.387617 0.500000 B\n0.615382 0.915787 0.500000 B\n0.384618 0.084213 0.500000 B\n0.915787 0.615382 0.500000 B\n0.084213 0.384618 0.500000 B\n",
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],
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"formula_full": "Er2 Ni3 B6",
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{
"id": "mp-1228974",
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"structure_string": "Al4 V4 Co4\n1.0\n2.439575 -3.963073 0.000000\n2.439575 3.963073 0.000000\n0.000000 0.000000 8.022675\nAl V Co\n4 4 4\ndirect\n0.672058 0.327942 0.322696 Al\n0.337769 0.662231 0.206590 Al\n0.337769 0.662231 0.793410 Al\n0.672058 0.327942 0.677304 Al\n0.160166 0.839834 0.500000 V\n0.342366 0.175398 0.000000 V\n0.824602 0.657634 0.000000 V\n0.830596 0.169404 0.000000 V\n0.007243 0.992757 0.254462 Co\n0.007243 0.992757 0.745538 Co\n0.645908 0.840635 0.500000 Co\n0.159365 0.354092 0.500000 Co\n",
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"elements": [
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"V",
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"formula_full": "Al4 V4 Co4",
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{
"id": "mp-768108",
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.534923 0.000000 0.000000\n0.000000 8.953270 0.000000\n0.000000 0.045094 10.473965\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.759749 0.919692 0.617516 Na\n0.740251 0.919692 0.117516 Na\n0.987224 0.736879 0.874197 Na\n0.512776 0.736879 0.374197 Na\n0.487224 0.263121 0.625803 Na\n0.012776 0.263121 0.125803 Na\n0.259749 0.080308 0.882484 Na\n0.240251 0.080308 0.382484 Na\n0.244485 0.653581 0.607575 Fe\n0.255515 0.653581 0.107575 Fe\n0.744485 0.346419 0.892425 Fe\n0.755515 0.346419 0.392425 Fe\n0.748050 0.576212 0.645809 P\n0.751950 0.576212 0.145809 P\n0.248050 0.423788 0.854191 P\n0.251950 0.423788 0.354191 P\n0.255511 0.935411 0.635198 C\n0.244489 0.935411 0.135198 C\n0.755511 0.064589 0.864802 C\n0.744489 0.064589 0.364802 C\n0.762026 0.923567 0.851325 O\n0.737974 0.923567 0.351325 O\n0.265132 0.871576 0.522427 O\n0.234868 0.871576 0.022427 O\n0.237326 0.843356 0.731993 O\n0.262674 0.843356 0.231993 O\n0.938085 0.676399 0.621254 O\n0.561202 0.675854 0.610997 O\n0.938798 0.675854 0.110997 O\n0.561915 0.676399 0.121254 O\n0.246893 0.568663 0.933996 O\n0.253107 0.568663 0.433996 O\n0.748909 0.531903 0.789917 O\n0.751091 0.531903 0.289917 O\n0.248909 0.468097 0.710083 O\n0.251091 0.468097 0.210083 O\n0.746893 0.431337 0.566004 O\n0.753107 0.431337 0.066004 O\n0.438085 0.323601 0.878746 O\n0.061202 0.324146 0.889003 O\n0.438798 0.324146 0.389003 O\n0.061915 0.323601 0.378746 O\n0.737326 0.156644 0.768007 O\n0.762674 0.156644 0.268007 O\n0.765132 0.128424 0.977573 O\n0.734868 0.128424 0.477573 O\n0.262026 0.076433 0.648675 O\n0.237974 0.076433 0.148675 O\n",
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],
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"formula_full": "Na8 Fe4 P4 C4 O28",
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