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{
"id": "mp-30309",
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"formula_full": "Y4 Au10 F42",
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"energy": -263.38880273,
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"spacegroup": 13
},
{
"id": "mp-1179060",
"created_at": "2022-09-04T14:46:25.981472Z",
"structure_string": "Sr1 Tl1 Cu3 Se4\n1.0\n6.312449 0.000000 0.000000\n0.000000 6.312449 0.000000\n0.000000 0.000000 6.312449\nSr Tl Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.236270 0.236270 0.236270 Se\n0.763730 0.763730 0.236270 Se\n0.236270 0.763730 0.763730 Se\n0.763730 0.236270 0.763730 Se\n",
"nsites": 9,
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"elements": [
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"density": 5.27132993846314,
"density_atomic": 0.03578070244540193,
"volume": 251.53223343597503,
"volume_molar": 16.830694615873558,
"formula_full": "Sr1 Tl1 Cu3 Se4",
"formula_reduced": "SrTlCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -34.33644627,
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},
{
"id": "mp-774798",
"created_at": "2022-09-04T14:46:25.904198Z",
"structure_string": "Li8 Mn12 Sn4 O32\n1.0\n8.347680 0.000000 0.000000\n0.000000 8.709009 0.000000\n0.000000 0.000000 8.743540\nLi Mn Sn O\n8 12 4 32\ndirect\n0.249789 0.748898 0.746273 Li\n0.000153 0.503749 0.501375 Li\n0.499847 0.496251 0.001375 Li\n0.250211 0.251102 0.246273 Li\n0.750211 0.248898 0.753727 Li\n0.999847 0.003749 0.998625 Li\n0.500153 0.996251 0.498625 Li\n0.749789 0.751102 0.253727 Li\n0.116693 0.627224 0.126739 Mn\n0.866653 0.623996 0.877125 Mn\n0.625073 0.621514 0.628404 Mn\n0.874927 0.378486 0.128404 Mn\n0.633347 0.376004 0.377125 Mn\n0.383307 0.372776 0.626739 Mn\n0.883307 0.127224 0.373261 Mn\n0.133347 0.123996 0.622875 Mn\n0.374927 0.121514 0.871596 Mn\n0.125073 0.878486 0.371596 Mn\n0.366653 0.876004 0.122875 Mn\n0.616693 0.872776 0.873261 Mn\n0.374953 0.624673 0.374433 Sn\n0.125047 0.375327 0.874433 Sn\n0.625047 0.124673 0.125567 Sn\n0.874953 0.875327 0.625567 Sn\n0.127852 0.653140 0.371986 O\n0.350565 0.629496 0.134977 O\n0.634412 0.635214 0.854725 O\n0.099958 0.615809 0.879108 O\n0.856890 0.631667 0.640230 O\n0.884242 0.605150 0.115813 O\n0.622381 0.620996 0.403420 O\n0.393026 0.609233 0.618144 O\n0.106974 0.390767 0.118144 O\n0.877619 0.379004 0.903420 O\n0.615758 0.394850 0.615813 O\n0.643110 0.368333 0.140230 O\n0.400042 0.384191 0.379108 O\n0.865588 0.364786 0.354725 O\n0.149435 0.370504 0.634977 O\n0.372148 0.346860 0.871986 O\n0.872148 0.153140 0.128014 O\n0.649435 0.129496 0.365023 O\n0.365588 0.135214 0.645275 O\n0.900042 0.115809 0.620892 O\n0.143110 0.131667 0.859770 O\n0.115758 0.105150 0.384187 O\n0.377619 0.120996 0.096580 O\n0.606974 0.109233 0.881856 O\n0.893026 0.890767 0.381856 O\n0.122381 0.879004 0.596580 O\n0.384242 0.894850 0.884187 O\n0.356890 0.868333 0.359770 O\n0.599958 0.884191 0.120892 O\n0.134412 0.864786 0.145275 O\n0.850565 0.870504 0.865023 O\n0.627852 0.846860 0.628014 O\n",
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.445146761425439,
"density_atomic": 0.08809802937637289,
"volume": 635.6555350489906,
"volume_molar": 6.835726976675241,
"formula_full": "Li8 Mn12 Sn4 O32",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -416.22507768,
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"updated_at": "2021-11-28T01:37:35.751000Z",
"spacegroup": 96
},
{
"id": "mp-676311",
"created_at": "2022-09-04T14:46:26.551336Z",
"structure_string": "Nd4 Zr4 O14\n1.0\n3.674297 0.000000 0.000000\n0.000000 7.675885 0.000000\n0.000000 0.000000 10.998596\nNd Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.750000 0.222310 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.250000 0.777690 Nd\n0.000000 0.250000 0.238805 Zr\n0.000000 0.750000 0.761195 Zr\n0.500000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.461453 0.633411 O\n0.500000 0.750000 0.866886 O\n0.000000 0.525043 0.885666 O\n0.000000 0.474957 0.114334 O\n0.000000 0.025043 0.114334 O\n0.500000 0.750000 0.100717 O\n0.500000 0.250000 0.369876 O\n0.000000 0.538547 0.366589 O\n0.000000 0.961453 0.366589 O\n0.000000 0.038547 0.633411 O\n0.500000 0.750000 0.630124 O\n0.500000 0.250000 0.899283 O\n0.000000 0.974957 0.885666 O\n0.500000 0.250000 0.133114 O\n",
"nsites": 22,
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"elements": [
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"density": 6.240995838828996,
"density_atomic": 0.07092228399587366,
"volume": 310.19869581865106,
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"formula_full": "Nd4 Zr4 O14",
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"updated_at": "2021-11-28T01:37:39.372000Z",
"spacegroup": 51
},
{
"id": "mp-760089",
"created_at": "2022-09-04T14:46:26.569890Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n0.000203 -4.495071 -4.455843\n-0.000128 4.512777 -4.470734\n8.842658 -0.000201 -0.000158\nLi Mn O F\n4 8 4 12\ndirect\n0.000595 0.738962 0.861726 Li\n0.499898 0.262234 0.388259 Li\n0.499511 0.760858 0.361960 Li\n0.000207 0.237622 0.888537 Li\n0.501021 0.040207 0.733779 Mn\n0.500828 0.539941 0.015069 Mn\n0.999087 0.960404 0.516097 Mn\n0.998730 0.459832 0.233193 Mn\n0.750053 0.999148 0.125532 Mn\n0.750035 0.500234 0.624938 Mn\n0.250575 0.999805 0.125445 Mn\n0.249474 0.500162 0.624643 Mn\n0.499766 0.798096 0.138200 O\n0.000349 0.199918 0.112197 O\n0.000124 0.701558 0.638094 O\n0.499565 0.299612 0.612142 O\n0.501170 0.260070 0.142287 F\n0.999608 0.740401 0.107318 F\n0.999051 0.240368 0.642546 F\n0.500469 0.759958 0.607398 F\n0.263848 0.509646 0.370470 F\n0.735255 0.511825 0.370190 F\n0.734644 0.011630 0.380164 F\n0.264623 0.009977 0.379662 F\n0.764773 0.988179 0.870387 F\n0.235971 0.990484 0.870865 F\n0.235074 0.490454 0.879094 F\n0.765694 0.488413 0.879810 F\n",
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"volume": 355.5145774041507,
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"formula_full": "Li4 Mn8 O4 F12",
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{
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"structure_string": "Li4 Ca4 P4\n1.0\n4.169802 0.000000 0.000000\n0.000000 7.070838 0.000000\n0.000000 0.000000 7.875376\nLi Ca P\n4 4 4\ndirect\n0.250000 0.639535 0.561786 Li\n0.750000 0.360465 0.438214 Li\n0.750000 0.860465 0.061786 Li\n0.250000 0.139535 0.938214 Li\n0.250000 0.521846 0.190369 Ca\n0.750000 0.478154 0.809631 Ca\n0.750000 0.978154 0.690369 Ca\n0.250000 0.021846 0.309631 Ca\n0.250000 0.766615 0.890090 P\n0.750000 0.233385 0.109910 P\n0.750000 0.733385 0.390090 P\n0.250000 0.266615 0.609910 P\n",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:36.975000Z",
"spacegroup": 187
},
{
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"structure_string": "Sr1 Pr1 Mg1 Bi1 O6\n1.0\n-0.000000 -4.089552 -4.089552\n4.089552 -0.000000 -4.089552\n4.089552 -4.089552 0.000000\nSr Pr Mg Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 -0.000000 0.000000 Bi\n0.746309 0.253691 0.253691 O\n0.253691 0.746309 0.746309 O\n0.746309 0.253691 0.746309 O\n0.253691 0.746309 0.253691 O\n0.746309 0.746309 0.253691 O\n0.253691 0.253691 0.746309 O\n",
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],
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"formula_full": "Sr1 Pr1 Mg1 Bi1 O6",
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{
"id": "mp-1096664",
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"structure_string": "Sr2 Zn1 Pb1\n1.0\n-6.784940 6.896298 9.744662\n6.784940 -6.896298 9.744662\n6.784940 6.896298 -9.744662\nSr Zn Pb\n2 1 1\ndirect\n0.000000 0.254968 0.254968 Sr\n0.000000 0.745032 0.745032 Sr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "Li6 Mn6 F18\n1.0\n11.770353 -2.987523 0.000000\n11.770353 2.987523 0.000000\n11.012067 0.000000 5.118680\nLi Mn F\n6 6 18\ndirect\n0.563981 0.936019 0.250000 Li\n0.250000 0.563981 0.936019 Li\n0.063981 0.750000 0.436019 Li\n0.936019 0.250000 0.563981 Li\n0.750000 0.436019 0.063981 Li\n0.436019 0.063981 0.750000 Li\n0.500000 0.500000 0.500000 Mn\n0.155763 0.155763 0.155763 Mn\n0.344237 0.344237 0.344237 Mn\n0.655763 0.655763 0.655763 Mn\n0.844237 0.844237 0.844237 Mn\n0.000000 0.000000 0.000000 Mn\n0.500241 0.866052 0.208887 F\n0.633948 0.999759 0.291113 F\n0.591593 0.591593 0.591593 F\n0.000241 0.708887 0.366052 F\n0.133948 0.791113 0.499759 F\n0.208887 0.500241 0.866052 F\n0.250000 0.250000 0.250000 F\n0.291113 0.633948 0.999759 F\n0.091593 0.091593 0.091593 F\n0.908407 0.908407 0.908407 F\n0.708887 0.366052 0.000241 F\n0.750000 0.750000 0.750000 F\n0.791113 0.499759 0.133948 F\n0.866052 0.208887 0.500241 F\n0.999759 0.291113 0.633948 F\n0.408407 0.408407 0.408407 F\n0.366052 0.000241 0.708887 F\n0.499759 0.133948 0.791113 F\n",
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{
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"structure_string": "Be12 Ge6 O24\n1.0\n4.678026 -6.437619 0.000000\n4.678026 6.437619 0.000000\n-4.181039 0.000000 6.770951\nBe Ge O\n12 6 24\ndirect\n0.292969 0.889578 0.070617 Be\n0.929383 0.707031 0.110422 Be\n0.395235 0.628180 0.221775 Be\n0.110422 0.929383 0.707031 Be\n0.778226 0.604765 0.371820 Be\n0.371820 0.778226 0.604765 Be\n0.628180 0.221774 0.395235 Be\n0.221775 0.395235 0.628180 Be\n0.889578 0.070617 0.292969 Be\n0.604765 0.371820 0.778225 Be\n0.070617 0.292969 0.889578 Be\n0.707031 0.110422 0.929383 Be\n0.732325 0.962709 0.555393 Ge\n0.444607 0.267675 0.037291 Ge\n0.037291 0.444607 0.267675 Ge\n0.962709 0.555393 0.732325 Ge\n0.555393 0.732325 0.962709 Ge\n0.267675 0.037291 0.444607 Ge\n0.806001 0.837091 0.136308 O\n0.408566 0.751123 0.088921 O\n0.162909 0.863692 0.193999 O\n0.248877 0.911079 0.591434 O\n0.481275 0.787984 0.456632 O\n0.169127 0.455244 0.123980 O\n0.876020 0.830873 0.544756 O\n0.911079 0.591434 0.248877 O\n0.543368 0.518725 0.212016 O\n0.212016 0.543368 0.518725 O\n0.863692 0.193999 0.162909 O\n0.544756 0.876020 0.830873 O\n0.455244 0.123980 0.169127 O\n0.136308 0.806001 0.837091 O\n0.787984 0.456632 0.481275 O\n0.456632 0.481275 0.787984 O\n0.088921 0.408566 0.751123 O\n0.123980 0.169127 0.455244 O\n0.830873 0.544756 0.876020 O\n0.518725 0.212016 0.543368 O\n0.751123 0.088921 0.408566 O\n0.837091 0.136308 0.806001 O\n0.591434 0.248877 0.911079 O\n0.193999 0.162909 0.863692 O\n",
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}
]
}