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{
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{
"id": "mp-1662145",
"created_at": "2022-09-04T14:40:33.546055Z",
"structure_string": "Mg4 V6 O16\n1.0\n5.913932 -0.000252 -0.002290\n-2.957209 5.126888 0.003920\n-0.003791 0.005119 9.516641\nMg V O\n4 6 16\ndirect\n0.667170 0.334106 0.021772 Mg\n0.332959 0.665935 0.522705 Mg\n0.666657 0.332588 0.420996 Mg\n0.333045 0.665878 0.921554 Mg\n0.163966 0.326612 0.243901 V\n0.835015 0.673242 0.743949 V\n0.162033 0.836200 0.244499 V\n0.673717 0.837975 0.244638 V\n0.837864 0.164100 0.744581 V\n0.325628 0.160819 0.744229 V\n0.000706 0.000696 0.352765 O\n0.999622 0.998897 0.853261 O\n0.333495 0.667341 0.131828 O\n0.666352 0.333069 0.631538 O\n0.822295 0.149940 0.146227 O\n0.672559 0.822293 0.646154 O\n0.149117 0.326323 0.646188 O\n0.852288 0.675664 0.144927 O\n0.327978 0.179500 0.146300 O\n0.177180 0.849711 0.646162 O\n0.506238 0.468838 0.864498 O\n0.037547 0.506555 0.364880 O\n0.468561 0.962057 0.365148 O\n0.530560 0.036859 0.864780 O\n0.962709 0.492891 0.864625 O\n0.494742 0.531915 0.364897 O\n",
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"formula_full": "Mg4 V6 O16",
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"spacegroup": 173
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{
"id": "mp-11806",
"created_at": "2022-09-04T14:40:33.549506Z",
"structure_string": "Li1 Mg1 Sn1 Pt1\n1.0\n0.000000 3.249276 3.249276\n3.249276 0.000000 3.249276\n3.249276 3.249276 0.000000\nLi Mg Sn Pt\n1 1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pt\n",
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"volume": 68.61037672067299,
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"formula_full": "Li1 Mg1 Sn1 Pt1",
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"updated_at": "2021-11-28T01:35:02.639000Z",
"spacegroup": 216
},
{
"id": "mp-1331854",
"created_at": "2022-09-04T14:40:33.553571Z",
"structure_string": "Mg8 Cr16 O32\n1.0\n2.990070 5.201999 0.000000\n-2.990070 5.201999 0.000000\n0.000000 4.118224 19.658552\nMg Cr O\n8 16 32\ndirect\n0.653196 0.653196 0.029931 Mg\n0.121974 0.121974 0.124622 Mg\n0.901639 0.901639 0.281570 Mg\n0.373050 0.373050 0.374460 Mg\n0.625302 0.625302 0.624642 Mg\n0.499781 0.499781 0.499374 Mg\n0.875213 0.875213 0.874736 Mg\n0.750202 0.750202 0.750016 Mg\n0.629286 0.123523 0.125024 Cr\n0.250340 0.250340 0.251554 Cr\n0.123523 0.629286 0.125024 Cr\n0.153011 0.153011 0.532074 Cr\n0.876145 0.373326 0.374397 Cr\n0.598946 0.598946 0.219801 Cr\n0.405506 0.405506 0.780766 Cr\n0.373326 0.876145 0.374397 Cr\n0.124793 0.624943 0.624619 Cr\n0.846058 0.846058 0.467059 Cr\n0.624943 0.124793 0.624619 Cr\n0.875931 0.378341 0.875577 Cr\n0.378341 0.875931 0.875577 Cr\n0.095728 0.095728 0.718100 Cr\n0.000312 0.000312 0.001991 Cr\n0.349343 0.349343 0.970518 Cr\n0.282086 0.822174 0.063684 O\n0.933565 0.933565 0.180068 O\n0.822174 0.282086 0.063684 O\n0.823807 0.823807 0.066085 O\n0.426142 0.426142 0.183342 O\n0.528336 0.074882 0.313852 O\n0.430026 0.960652 0.187284 O\n0.177351 0.177351 0.432710 O\n0.074882 0.528336 0.313852 O\n0.316068 0.316068 0.068715 O\n0.074207 0.074207 0.315525 O\n0.960652 0.430026 0.187284 O\n0.792549 0.319636 0.564038 O\n0.683093 0.683093 0.429759 O\n0.679136 0.205544 0.434443 O\n0.430299 0.430299 0.681180 O\n0.319636 0.792549 0.564038 O\n0.568821 0.568821 0.317942 O\n0.318991 0.318991 0.568776 O\n0.205544 0.679136 0.434443 O\n0.932265 0.932265 0.680781 O\n0.047056 0.568245 0.814505 O\n0.929717 0.456452 0.685814 O\n0.687255 0.687255 0.928836 O\n0.568245 0.047056 0.814505 O\n0.819674 0.819674 0.568298 O\n0.567637 0.567637 0.820095 O\n0.456452 0.929717 0.685814 O\n0.175357 0.175357 0.934859 O\n0.181627 0.712064 0.938043 O\n0.069344 0.069344 0.819253 O\n0.712064 0.181627 0.938043 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Cr-Mg-O",
"density": 4.177086640677721,
"density_atomic": 0.09157035243750151,
"volume": 611.5516486432773,
"volume_molar": 6.5765180538212125,
"formula_full": "Mg8 Cr16 O32",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
"energy": -463.65658447,
"energy_per_atom": -8.279581865535715,
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"updated_at": "2021-11-28T01:34:59.469000Z",
"spacegroup": 8
},
{
"id": "mp-9062",
"created_at": "2022-09-04T14:40:33.574736Z",
"structure_string": "Rb6 S6\n1.0\n4.482803 -7.764442 0.000000\n4.482803 7.764442 0.000000\n0.000000 0.000000 6.197370\nRb S\n6 6\ndirect\n0.000000 0.304293 0.500000 Rb\n0.695707 0.695707 0.500000 Rb\n0.304293 0.000000 0.500000 Rb\n0.000000 0.640255 0.000000 Rb\n0.359745 0.359745 0.000000 Rb\n0.640255 0.000000 0.000000 Rb\n0.666667 0.333333 0.327145 S\n0.666667 0.333333 0.672855 S\n0.333333 0.666667 0.672855 S\n0.333333 0.666667 0.327145 S\n0.000000 0.000000 0.828288 S\n0.000000 0.000000 0.171712 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Rb-S",
"density": 2.7143266152397225,
"density_atomic": 0.027815311047191628,
"volume": 431.4170702474161,
"volume_molar": 21.650452694139567,
"formula_full": "Rb6 S6",
"formula_reduced": "RbS",
"formula_anonymous": "AB",
"energy": -44.62117075,
"energy_per_atom": -3.718430895833333,
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"updated_at": "2021-11-28T01:35:03.725000Z",
"spacegroup": 189
},
{
"id": "mp-23399",
"created_at": "2022-09-04T14:40:33.535826Z",
"structure_string": "Rb8 Ag4 I12\n1.0\n4.986771 0.000000 0.000000\n0.000000 10.553607 0.000000\n0.000000 0.000000 20.383963\nRb Ag I\n8 4 12\ndirect\n0.750000 0.920759 0.712618 Rb\n0.250000 0.079241 0.287382 Rb\n0.750000 0.420759 0.787382 Rb\n0.250000 0.579241 0.212618 Rb\n0.750000 0.244680 0.041822 Rb\n0.250000 0.755320 0.958178 Rb\n0.750000 0.744680 0.458178 Rb\n0.250000 0.255320 0.541822 Rb\n0.750000 0.362279 0.364098 Ag\n0.250000 0.637721 0.635902 Ag\n0.750000 0.862279 0.135902 Ag\n0.250000 0.137721 0.864098 Ag\n0.750000 0.314975 0.224634 I\n0.250000 0.685025 0.775366 I\n0.750000 0.814975 0.275366 I\n0.250000 0.185025 0.724634 I\n0.750000 0.122499 0.429335 I\n0.250000 0.877501 0.570665 I\n0.750000 0.622499 0.070665 I\n0.250000 0.377501 0.929335 I\n0.750000 0.005632 0.897041 I\n0.250000 0.994368 0.102959 I\n0.750000 0.505632 0.602959 I\n0.250000 0.494368 0.397041 I\n",
"nsites": 24,
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"elements": [
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"Ag",
"I"
],
"chemical_system": "Ag-I-Rb",
"density": 4.0834407310144725,
"density_atomic": 0.022371869455037812,
"volume": 1072.7757932002216,
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"formula_full": "Rb8 Ag4 I12",
"formula_reduced": "Rb2AgI3",
"formula_anonymous": "AB2C3",
"energy": -68.47369055,
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"updated_at": "2021-11-28T01:34:59.739000Z",
"spacegroup": 62
},
{
"id": "mp-1217423",
"created_at": "2022-09-04T14:40:33.540335Z",
"structure_string": "Ti8 Cr4 Ge10\n1.0\n0.000000 0.041654 -5.191438\n0.000000 -8.336195 0.062830\n-7.828999 -4.147271 -2.564304\nTi Cr Ge\n8 4 10\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.088632 0.809701 0.821547 Ti\n0.089822 0.368752 0.821547 Ti\n0.910178 0.631248 0.178453 Ti\n0.911368 0.190299 0.178453 Ti\n0.757481 0.999727 0.000000 Ti\n0.242519 0.000273 0.000000 Ti\n0.349902 0.349902 0.300196 Cr\n0.650098 0.650098 0.699804 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.209750 0.709750 0.580500 Ge\n0.790250 0.290250 0.419500 Ge\n0.738246 0.497828 0.000000 Ge\n0.261754 0.502172 0.000000 Ge\n0.173148 0.173148 0.653704 Ge\n0.826852 0.826852 0.346296 Ge\n0.399002 0.089959 0.216986 Ge\n0.384012 0.693055 0.216986 Ge\n0.615988 0.306945 0.783014 Ge\n0.600998 0.910041 0.783014 Ge\n",
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"formula_full": "Ti8 Cr4 Ge10",
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{
"id": "mp-1228426",
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"structure_string": "Al2 Ni1 Pt1\n1.0\n2.998999 0.000000 0.000000\n0.000000 2.998999 0.000000\n0.000000 0.000000 5.983241\nAl Ni Pt\n2 1 1\ndirect\n0.500000 0.500000 0.230157 Al\n0.500000 0.500000 0.769843 Al\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Pt\n",
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"volume": 53.81323964976746,
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"formula_full": "Al2 Ni1 Pt1",
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{
"id": "mp-567957",
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"structure_string": "Sm16 Mg4 Rh4\n1.0\n0.000000 6.999896 6.999896\n6.999896 0.000000 6.999896\n6.999896 6.999896 0.000000\nSm Mg Rh\n16 4 4\ndirect\n0.185762 0.814238 0.814238 Sm\n0.814238 0.185762 0.814238 Sm\n0.062093 0.437907 0.437907 Sm\n0.437907 0.437907 0.062093 Sm\n0.814238 0.814238 0.185762 Sm\n0.596842 0.596842 0.209474 Sm\n0.185762 0.814238 0.185762 Sm\n0.185762 0.185762 0.814238 Sm\n0.437907 0.062093 0.062093 Sm\n0.437907 0.062093 0.437907 Sm\n0.814238 0.185762 0.185762 Sm\n0.062093 0.437907 0.062093 Sm\n0.596842 0.209474 0.596842 Sm\n0.209474 0.596842 0.596842 Sm\n0.596842 0.596842 0.596842 Sm\n0.062093 0.062093 0.437907 Sm\n0.829277 0.512169 0.829277 Mg\n0.512169 0.829277 0.829277 Mg\n0.829277 0.829277 0.829277 Mg\n0.829277 0.829277 0.512169 Mg\n0.391943 0.824171 0.391943 Rh\n0.391943 0.391943 0.824171 Rh\n0.391943 0.391943 0.391943 Rh\n0.824171 0.391943 0.391943 Rh\n",
"nsites": 24,
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"elements": [
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"volume": 685.9694244542696,
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"formula_full": "Sm16 Mg4 Rh4",
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"spacegroup": 216
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{
"id": "mp-6105",
"created_at": "2022-09-04T14:40:33.557213Z",
"structure_string": "Pr8 Ta12 Se8 O32\n1.0\n7.682805 0.000000 0.000000\n0.000000 10.002248 0.000000\n0.000000 0.000000 12.017262\nPr Ta Se O\n8 12 8 32\ndirect\n0.000000 0.789837 0.656843 Pr\n0.500000 0.710163 0.156843 Pr\n0.500000 0.289837 0.843157 Pr\n0.000000 0.727327 0.148998 Pr\n0.000000 0.272673 0.851002 Pr\n0.500000 0.227327 0.351002 Pr\n0.000000 0.210163 0.343157 Pr\n0.500000 0.772673 0.648998 Pr\n0.249747 0.135904 0.583426 Ta\n0.249747 0.864096 0.416574 Ta\n0.250253 0.635904 0.916574 Ta\n0.250253 0.364096 0.083426 Ta\n0.749747 0.635904 0.916574 Ta\n0.750253 0.135904 0.583426 Ta\n0.750253 0.864096 0.416574 Ta\n0.285497 0.000000 0.000000 Ta\n0.214503 0.500000 0.500000 Ta\n0.714503 0.000000 0.000000 Ta\n0.785497 0.500000 0.500000 Ta\n0.749747 0.364096 0.083426 Ta\n0.500000 0.980239 0.836723 Se\n0.500000 0.019761 0.163277 Se\n0.000000 0.480239 0.663277 Se\n0.000000 0.519761 0.336723 Se\n0.500000 0.476656 0.638301 Se\n0.500000 0.523344 0.361699 Se\n0.000000 0.976656 0.861699 Se\n0.000000 0.023344 0.138301 Se\n0.500000 0.364590 0.051470 O\n0.500000 0.635410 0.948530 O\n0.000000 0.864590 0.448530 O\n0.000000 0.135410 0.551470 O\n0.500000 0.150274 0.548915 O\n0.500000 0.849726 0.451085 O\n0.000000 0.650274 0.951085 O\n0.000000 0.349726 0.048915 O\n0.751795 0.787578 0.276006 O\n0.751795 0.212422 0.723994 O\n0.748205 0.287578 0.223994 O\n0.748205 0.712422 0.776006 O\n0.248205 0.212422 0.723994 O\n0.248205 0.787578 0.276006 O\n0.264820 0.197151 0.975373 O\n0.251795 0.712422 0.776006 O\n0.754195 0.556138 0.102904 O\n0.754195 0.443862 0.897096 O\n0.745805 0.056138 0.397096 O\n0.745805 0.943862 0.602904 O\n0.245805 0.443862 0.897096 O\n0.245805 0.556138 0.102904 O\n0.254195 0.943862 0.602904 O\n0.254195 0.056138 0.397096 O\n0.735180 0.802849 0.024627 O\n0.735180 0.197151 0.975373 O\n0.764820 0.302849 0.475373 O\n0.764820 0.697151 0.524627 O\n0.235180 0.302849 0.475373 O\n0.235180 0.697151 0.524627 O\n0.264820 0.802849 0.024627 O\n0.251795 0.287578 0.223994 O\n",
"nsites": 60,
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"elements": [
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"volume": 923.4703552778436,
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"formula_full": "Pr8 Ta12 Se8 O32",
"formula_reduced": "Pr2Ta3(SeO4)2",
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"energy": -556.32212143,
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"spacegroup": 58
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{
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{
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{
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}
]
}