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{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
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"elements": [
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"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
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"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-640776",
"created_at": "2022-09-04T14:48:07.120920Z",
"structure_string": "Ce4 Sn25 Pt12\n1.0\n-6.182901 6.182901 6.182901\n6.182901 -6.182901 6.182901\n6.182901 6.182901 -6.182901\nCe Sn Pt\n4 25 12\ndirect\n0.000000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.500000 0.000000 0.000000 Ce\n0.750241 0.627172 0.876931 Sn\n0.620138 0.373385 0.993522 Sn\n0.123069 0.750241 0.873310 Sn\n0.123069 0.249759 0.372828 Sn\n0.379862 0.373385 0.753247 Sn\n0.000000 0.000000 0.000000 Sn\n0.126690 0.876931 0.249759 Sn\n0.627172 0.876931 0.750241 Sn\n0.372828 0.123069 0.249759 Sn\n0.873310 0.123069 0.750241 Sn\n0.373385 0.753247 0.379862 Sn\n0.249759 0.126690 0.876931 Sn\n0.006478 0.379862 0.626615 Sn\n0.993522 0.620138 0.373385 Sn\n0.249759 0.372828 0.123069 Sn\n0.626615 0.246753 0.620138 Sn\n0.876931 0.249759 0.126690 Sn\n0.246753 0.620138 0.626615 Sn\n0.750241 0.873310 0.123069 Sn\n0.753247 0.379862 0.373385 Sn\n0.626615 0.006478 0.379862 Sn\n0.373385 0.993522 0.620138 Sn\n0.876931 0.750241 0.627172 Sn\n0.379862 0.626615 0.006478 Sn\n0.620138 0.626615 0.246753 Sn\n0.487022 0.319413 0.167609 Pt\n0.151804 0.319413 0.832391 Pt\n0.167609 0.848196 0.680587 Pt\n0.319413 0.167609 0.487022 Pt\n0.848196 0.680587 0.167609 Pt\n0.832391 0.512978 0.680587 Pt\n0.319413 0.832391 0.151804 Pt\n0.680587 0.167609 0.848196 Pt\n0.680587 0.832391 0.512978 Pt\n0.832391 0.151804 0.319413 Pt\n0.167609 0.487022 0.319413 Pt\n0.512978 0.680587 0.832391 Pt\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Pt"
],
"chemical_system": "Ce-Pt-Sn",
"density": 10.308435666057337,
"density_atomic": 0.04336576253772723,
"volume": 945.4463060422592,
"volume_molar": 13.886855453679324,
"formula_full": "Ce4 Sn25 Pt12",
"formula_reduced": "Ce4Sn25Pt12",
"formula_anonymous": "A4B12C25",
"energy": -219.32712575,
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"energy_uncorrected": -219.32712575,
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"updated_at": "2021-11-28T01:38:28.027000Z",
"spacegroup": 204
},
{
"id": "mp-18244",
"created_at": "2022-09-04T14:48:05.510727Z",
"structure_string": "K12 Mn2 S8\n1.0\n4.954982 -8.582281 0.000000\n4.954982 8.582281 0.000000\n0.000000 0.000000 7.755505\nK Mn S\n12 2 8\ndirect\n0.530184 0.060368 0.366577 K\n0.469816 0.530184 0.866577 K\n0.939632 0.469816 0.366577 K\n0.530184 0.469816 0.366577 K\n0.146572 0.853428 0.541726 K\n0.293144 0.146572 0.041726 K\n0.060368 0.530184 0.866577 K\n0.853428 0.706856 0.041726 K\n0.853428 0.146572 0.041726 K\n0.706856 0.853428 0.541726 K\n0.146572 0.293144 0.541726 K\n0.469816 0.939632 0.866577 K\n0.666667 0.333333 0.752595 Mn\n0.333333 0.666667 0.252595 Mn\n0.803011 0.196989 0.653599 S\n0.606023 0.803011 0.153599 S\n0.196989 0.393977 0.153599 S\n0.803011 0.606023 0.653599 S\n0.393977 0.196989 0.653599 S\n0.196989 0.803011 0.153599 S\n0.666667 0.333333 0.069396 S\n0.333333 0.666667 0.569396 S\n",
"nsites": 22,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "K-Mn-S",
"density": 2.103536269912043,
"density_atomic": 0.033353221817903136,
"volume": 659.6064428231931,
"volume_molar": 18.055649294928006,
"formula_full": "K12 Mn2 S8",
"formula_reduced": "K6MnS4",
"formula_anonymous": "AB4C6",
"energy": -91.65506054,
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"updated_at": "2021-11-28T01:38:28.122000Z",
"spacegroup": 186
},
{
"id": "mp-18483",
"created_at": "2022-09-04T14:48:06.727670Z",
"structure_string": "Rb12 Si4 O14\n1.0\n9.317899 0.000000 0.000000\n0.000000 6.858147 0.000000\n0.000000 6.677440 9.385186\nRb Si O\n12 4 14\ndirect\n0.352882 0.522974 0.591363 Rb\n0.147118 0.522974 0.091363 Rb\n0.647118 0.477026 0.408637 Rb\n0.972850 0.708329 0.543582 Rb\n0.472850 0.291671 0.956418 Rb\n0.027150 0.291671 0.456418 Rb\n0.527150 0.708329 0.043582 Rb\n0.278871 0.892443 0.724843 Rb\n0.778871 0.107557 0.775157 Rb\n0.721129 0.107557 0.275157 Rb\n0.221129 0.892443 0.224843 Rb\n0.852882 0.477026 0.908637 Rb\n0.632034 0.832846 0.621785 Si\n0.867966 0.832846 0.121785 Si\n0.367966 0.167154 0.378215 Si\n0.132034 0.167154 0.878215 Si\n0.276616 0.996031 0.935607 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.921303 0.766177 0.277348 O\n0.776616 0.003969 0.564393 O\n0.723384 0.003969 0.064393 O\n0.223384 0.996031 0.435607 O\n0.656169 0.591815 0.623998 O\n0.156169 0.408185 0.876002 O\n0.343831 0.408185 0.376002 O\n0.843831 0.591815 0.123998 O\n0.578697 0.766177 0.777348 O\n0.078697 0.233823 0.722652 O\n0.421303 0.233823 0.222652 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.770871178415472,
"density_atomic": 0.05002113965671949,
"volume": 599.7464313264604,
"volume_molar": 12.039191432518727,
"formula_full": "Rb12 Si4 O14",
"formula_reduced": "Rb6Si2O7",
"formula_anonymous": "A2B6C7",
"energy": -175.53639189999998,
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"updated_at": "2021-11-28T01:38:29.981000Z",
"spacegroup": 14
},
{
"id": "mp-1188829",
"created_at": "2022-09-04T14:48:06.828552Z",
"structure_string": "K4 Te4 P8\n1.0\n6.633032 0.000000 0.000000\n0.000000 7.145157 0.000000\n0.000000 0.016439 10.159699\nK Te P\n4 4 8\ndirect\n0.250000 0.025793 0.388598 K\n0.750000 0.974207 0.611402 K\n0.250000 0.223065 0.006328 K\n0.750000 0.776935 0.993672 K\n0.250000 0.704883 0.102531 Te\n0.750000 0.295117 0.897469 Te\n0.250000 0.843417 0.733765 Te\n0.750000 0.156583 0.266235 Te\n0.494407 0.393445 0.580206 P\n0.994407 0.606555 0.419794 P\n0.505593 0.606555 0.419794 P\n0.005593 0.393445 0.580206 P\n0.250000 0.493061 0.298967 P\n0.750000 0.506939 0.701033 P\n0.250000 0.494157 0.714265 P\n0.750000 0.505843 0.285735 P\n",
"nsites": 16,
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"elements": [
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"Te",
"P"
],
"chemical_system": "K-P-Te",
"density": 3.1540433116305913,
"density_atomic": 0.03322884706145329,
"volume": 481.509333453841,
"volume_molar": 18.123231145705045,
"formula_full": "K4 Te4 P8",
"formula_reduced": "KTeP2",
"formula_anonymous": "ABC2",
"energy": -67.26566852,
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"updated_at": "2021-11-28T01:38:31.783000Z",
"spacegroup": 11
},
{
"id": "mp-2895",
"created_at": "2022-09-04T14:48:05.689565Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.802840 0.000000 0.000000\n0.000000 6.047893 0.000000\n0.000000 0.000000 10.323355\nMg Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.008375 0.750000 0.722736 Mg\n0.508375 0.250000 0.777264 Mg\n0.991625 0.250000 0.277264 Mg\n0.491625 0.750000 0.222736 Mg\n0.925974 0.750000 0.406362 Si\n0.425974 0.250000 0.093638 Si\n0.074026 0.250000 0.593638 Si\n0.574026 0.750000 0.906362 Si\n0.276946 0.466986 0.162835 O\n0.776946 0.533014 0.337165 O\n0.723054 0.966986 0.837165 O\n0.223054 0.033014 0.662835 O\n0.723054 0.533014 0.837165 O\n0.223054 0.466986 0.662835 O\n0.276946 0.033014 0.162835 O\n0.776946 0.966986 0.337165 O\n0.777851 0.750000 0.553218 O\n0.277851 0.250000 0.946782 O\n0.222149 0.250000 0.446782 O\n0.722149 0.750000 0.053218 O\n0.265961 0.750000 0.408323 O\n0.765961 0.250000 0.091677 O\n0.734039 0.250000 0.591677 O\n0.234039 0.750000 0.908323 O\n",
"nsites": 28,
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"elements": [
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"Si",
"O"
],
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"density": 3.1164402702643605,
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"volume": 299.86313702876447,
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"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -203.879928,
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"updated_at": "2021-11-28T01:38:26.415000Z",
"spacegroup": 62
},
{
"id": "mp-6119",
"created_at": "2022-09-04T14:48:07.192388Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n-1.925498 1.925498 14.385696\n1.925498 -1.925498 14.385696\n1.925498 1.925498 -14.385696\nNa Nd Ti O\n2 2 3 10\ndirect\n0.712019 0.712019 0.000000 Na\n0.287981 0.287981 0.000000 Na\n0.575261 0.575261 0.000000 Nd\n0.424739 0.424739 0.000000 Nd\n0.853264 0.853264 0.000000 Ti\n0.146736 0.146736 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.368218 0.868218 0.500000 O\n0.868218 0.368218 0.500000 O\n0.631782 0.131782 0.500000 O\n0.131782 0.631782 0.500000 O\n0.792028 0.792028 0.000000 O\n0.207972 0.207972 0.000000 O\n0.500000 0.000000 0.500000 O\n0.067349 0.067349 0.000000 O\n0.932651 0.932651 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
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"elements": [
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"Nd",
"Ti",
"O"
],
"chemical_system": "Na-Nd-O-Ti",
"density": 4.966296091670517,
"density_atomic": 0.0796841433015027,
"volume": 213.3423200106038,
"volume_molar": 7.55751459511071,
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