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{
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{
"id": "mp-16969",
"created_at": "2022-09-04T14:40:57.157365Z",
"structure_string": "Lu8 Si4 O20\n1.0\n3.336675 7.141661 0.000000\n-3.336675 7.141661 0.000000\n0.000000 5.450329 8.725775\nLu Si O\n8 4 20\ndirect\n0.522893 0.759652 0.660841 Lu\n0.240348 0.477107 0.839159 Lu\n0.477107 0.240348 0.339159 Lu\n0.759652 0.522893 0.160841 Lu\n0.295066 0.781478 0.028632 Lu\n0.218522 0.704934 0.471368 Lu\n0.704934 0.218522 0.971368 Lu\n0.781478 0.295066 0.528632 Lu\n0.909829 0.725087 0.306013 Si\n0.274913 0.090171 0.193987 Si\n0.090171 0.274913 0.693987 Si\n0.725087 0.909829 0.806013 Si\n0.421140 0.611487 0.604359 O\n0.388513 0.578860 0.895641 O\n0.578860 0.388513 0.395641 O\n0.611487 0.421140 0.104359 O\n0.720306 0.873977 0.433728 O\n0.126023 0.279694 0.066272 O\n0.279694 0.126023 0.566272 O\n0.873977 0.720306 0.933728 O\n0.852009 0.549869 0.321375 O\n0.450131 0.147991 0.178625 O\n0.147991 0.450131 0.678625 O\n0.549869 0.852009 0.821375 O\n0.897645 0.925685 0.633990 O\n0.074315 0.102355 0.866010 O\n0.102355 0.074315 0.366010 O\n0.925685 0.897645 0.133990 O\n0.589577 0.166284 0.830649 O\n0.833716 0.410423 0.669351 O\n0.410423 0.833716 0.169351 O\n0.166284 0.589577 0.330649 O\n",
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"formula_full": "Lu8 Si4 O20",
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"spacegroup": 15
},
{
"id": "mp-1522614",
"created_at": "2022-09-04T14:40:59.060807Z",
"structure_string": "Ba1 Ca1 Sm1 Nb1 O6\n1.0\n0.000000 -4.288142 -4.288142\n4.288142 0.000000 -4.288142\n4.288142 -4.288142 0.000000\nBa Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Nb\n0.765539 0.234461 0.234461 O\n0.234461 0.765539 0.765539 O\n0.765539 0.234461 0.765539 O\n0.234461 0.765539 0.234461 O\n0.765539 0.765539 0.234461 O\n0.234461 0.234461 0.765539 O\n",
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"volume_molar": 9.49704231936404,
"formula_full": "Ba1 Ca1 Sm1 Nb1 O6",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.24425318,
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"spacegroup": 216
},
{
"id": "mp-1305171",
"created_at": "2022-09-04T14:40:55.457645Z",
"structure_string": "Li4 Mn4 C8 O24\n1.0\n-0.129902 -6.346893 3.930870\n6.975332 -0.940187 3.871212\n-4.667211 4.197239 4.005710\nLi Mn C O\n4 4 8 24\ndirect\n0.500692 0.999853 0.499931 Li\n0.750191 0.499883 0.749962 Li\n0.000410 0.999949 0.999836 Li\n0.250154 0.499898 0.249944 Li\n0.250008 0.499822 0.749926 Mn\n0.500188 0.999986 0.000466 Mn\n0.749661 0.500067 0.250001 Mn\n0.000275 0.999715 0.500067 Mn\n0.392506 0.743231 0.124930 C\n0.630016 0.248637 0.365083 C\n0.892548 0.743189 0.624966 C\n0.129988 0.248531 0.864915 C\n0.107223 0.256913 0.374956 C\n0.369990 0.751484 0.635213 C\n0.607333 0.256891 0.874996 C\n0.869952 0.751434 0.135070 C\n0.464179 0.262115 0.744386 O\n0.748647 0.751410 0.990362 O\n0.964046 0.262261 0.244426 O\n0.248763 0.751429 0.490421 O\n0.070521 0.387289 0.793281 O\n0.329827 0.886740 0.060224 O\n0.570395 0.387344 0.293368 O\n0.829815 0.886699 0.560143 O\n0.309551 0.616665 0.062583 O\n0.556720 0.110636 0.286950 O\n0.809505 0.616694 0.562628 O\n0.056716 0.110582 0.786728 O\n0.190258 0.383504 0.437513 O\n0.443481 0.889282 0.713623 O\n0.690288 0.383457 0.937493 O\n0.943482 0.889194 0.213382 O\n0.429322 0.612621 0.706623 O\n0.669953 0.113221 0.939525 O\n0.929260 0.612608 0.206553 O\n0.169899 0.113207 0.439412 O\n0.035851 0.737927 0.755327 O\n0.251234 0.248803 0.009681 O\n0.535832 0.737966 0.255383 O\n0.751322 0.248865 0.509724 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.078581196035803,
"density_atomic": 0.10192397405256626,
"volume": 392.44937583939185,
"volume_molar": 5.908463456197402,
"formula_full": "Li4 Mn4 C8 O24",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -316.12493904,
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"updated_at": "2021-11-28T01:35:02.851000Z",
"spacegroup": 2
},
{
"id": "mp-27315",
"created_at": "2022-09-04T14:40:55.597967Z",
"structure_string": "Ca1 Ti1 F6\n1.0\n0.000000 4.172821 4.172821\n4.172821 0.000000 4.172821\n4.172821 4.172821 0.000000\nCa Ti F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ti\n0.226848 0.773152 0.773152 F\n0.773152 0.773152 0.226848 F\n0.226848 0.226848 0.773152 F\n0.773152 0.226848 0.226848 F\n0.226848 0.773152 0.226848 F\n0.773152 0.226848 0.773152 F\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ca-F-Ti",
"density": 2.3075033281047483,
"density_atomic": 0.05505169882874103,
"volume": 145.31794967648506,
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"formula_full": "Ca1 Ti1 F6",
"formula_reduced": "CaTiF6",
"formula_anonymous": "ABC6",
"energy": -53.15720267,
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"updated_at": "2021-11-28T01:35:23.628000Z",
"spacegroup": 225
},
{
"id": "mp-558965",
"created_at": "2022-09-04T14:40:58.123869Z",
"structure_string": "Gd16 Si8 Se12 O28\n1.0\n-6.008185 6.008185 7.108111\n6.008185 -6.008185 7.108111\n6.008185 6.008185 -7.108111\nGd Si Se O\n16 8 12 28\ndirect\n0.672471 0.327529 0.000000 Gd\n0.197329 0.958271 0.239058 Gd\n0.422471 0.922471 0.844942 Gd\n0.041729 0.802671 0.760942 Gd\n0.077529 0.577529 0.155058 Gd\n0.041729 0.280787 0.239058 Gd\n0.030787 0.291729 0.739058 Gd\n0.327529 0.672471 0.000000 Gd\n0.327529 0.327529 0.655058 Gd\n0.708271 0.447329 0.739058 Gd\n0.719213 0.958271 0.760942 Gd\n0.077529 0.922471 0.500000 Gd\n0.422471 0.577529 0.500000 Gd\n0.708271 0.969213 0.260942 Gd\n0.552671 0.291729 0.260942 Gd\n0.672471 0.672471 0.344942 Gd\n0.282020 0.406483 0.124462 Si\n0.907558 0.532020 0.375538 Si\n0.593517 0.717980 0.875538 Si\n0.842442 0.717980 0.124462 Si\n0.467980 0.843517 0.375538 Si\n0.156483 0.532020 0.624462 Si\n0.467980 0.092442 0.624462 Si\n0.282020 0.157558 0.875538 Si\n0.020015 0.625000 0.895015 Se\n0.729985 0.125000 0.104985 Se\n0.500000 0.500000 0.000000 Se\n0.729985 0.625000 0.604985 Se\n0.375000 0.270015 0.395015 Se\n0.020015 0.125000 0.395015 Se\n0.375000 0.979985 0.104985 Se\n0.000000 0.000000 0.000000 Se\n0.875000 0.979985 0.604985 Se\n0.750000 0.250000 0.500000 Se\n0.875000 0.270015 0.895015 Se\n0.250000 0.750000 0.500000 Se\n0.232867 0.232867 0.000000 O\n0.944376 0.464437 0.238816 O\n0.944376 0.705560 0.479940 O\n0.225620 0.705560 0.761184 O\n0.294440 0.055624 0.520060 O\n0.205617 0.976277 0.770660 O\n0.805624 0.544440 0.020060 O\n0.455560 0.475620 0.261184 O\n0.544383 0.273723 0.729340 O\n0.544383 0.815043 0.270660 O\n0.225620 0.464437 0.520060 O\n0.455560 0.194376 0.979940 O\n0.023723 0.794383 0.229340 O\n0.214437 0.475620 0.020060 O\n0.726277 0.455617 0.270660 O\n0.517133 0.017133 0.500000 O\n0.205617 0.434957 0.229340 O\n0.565043 0.794383 0.770660 O\n0.535563 0.055624 0.761184 O\n0.184957 0.455617 0.729340 O\n0.524380 0.785563 0.979940 O\n0.524380 0.544440 0.738816 O\n0.805624 0.785563 0.261184 O\n0.214437 0.194376 0.738816 O\n0.767133 0.767133 0.000000 O\n0.294440 0.774380 0.238816 O\n0.982867 0.482867 0.500000 O\n0.535563 0.774380 0.479940 O\n",
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"volume": 1026.3625234592307,
"volume_molar": 9.657655604781704,
"formula_full": "Gd16 Si8 Se12 O28",
"formula_reduced": "Gd4Si2Se3O7",
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"energy": -652.75649861,
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"updated_at": "2021-11-28T01:35:09.814000Z",
"spacegroup": 141
},
{
"id": "mp-1520391",
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"structure_string": "Ba1 Ca1 Dy1 Bi1 O6\n1.0\n0.000000 -4.310660 -4.310660\n4.310660 0.000000 -4.310660\n4.310660 -4.310660 0.000000\nBa Ca Dy Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.755561 0.244439 0.244439 O\n0.244439 0.755561 0.755561 O\n0.755561 0.244439 0.755561 O\n0.244439 0.755561 0.244439 O\n0.755561 0.755561 0.244439 O\n0.244439 0.244439 0.755561 O\n",
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"formula_full": "Ba1 Ca1 Dy1 Bi1 O6",
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{
"id": "mp-1522074",
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"structure_string": "K1 Ca1 La1 W1 O6\n1.0\n0.000000 -4.171573 -4.171573\n4.171573 0.000000 -4.171573\n4.171573 -4.171573 -0.000000\nK Ca La W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 W\n0.732531 0.267469 0.267469 O\n0.267469 0.732531 0.732531 O\n0.732531 0.267469 0.732531 O\n0.267469 0.732531 0.267469 O\n0.732531 0.732531 0.267469 O\n0.267469 0.267469 0.732531 O\n",
"nsites": 10,
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"formula_full": "K1 Ca1 La1 W1 O6",
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{
"id": "mp-1234997",
"created_at": "2022-09-04T14:40:58.104603Z",
"structure_string": "Mg1 Ag20 Bi4 O16\n1.0\n6.045254 -0.171946 -0.152151\n-0.250286 9.054190 -0.056242\n0.006621 -0.085781 13.106716\nMg Ag Bi O\n1 20 4 16\ndirect\n0.193951 0.726267 0.436718 Mg\n0.293522 0.722712 0.133669 Ag\n0.667333 0.774002 0.633755 Ag\n0.004326 0.491760 0.993389 Ag\n0.494705 0.007271 0.491976 Ag\n0.000400 0.121338 0.665790 Ag\n0.463277 0.636744 0.832284 Ag\n0.928081 0.958550 0.382847 Ag\n0.532150 0.353982 0.155766 Ag\n0.521181 0.985799 0.242684 Ag\n0.050310 0.498271 0.263926 Ag\n0.441263 0.010797 0.749726 Ag\n0.007602 0.482946 0.743015 Ag\n0.484194 0.997289 0.993237 Ag\n0.047296 0.440511 0.468921 Ag\n0.230748 0.254579 0.864564 Ag\n0.188615 0.759608 0.653114 Ag\n0.793526 0.719302 0.137386 Ag\n0.764939 0.249661 0.350133 Ag\n0.724655 0.256985 0.865000 Ag\n0.294693 0.241043 0.354313 Ag\n0.495315 0.378976 0.621658 Bi\n0.960644 0.855395 0.889351 Bi\n0.638634 0.618402 0.381943 Bi\n0.014034 0.128152 0.106276 Bi\n0.107864 0.365565 0.116797 O\n0.430102 0.843562 0.368970 O\n0.896100 0.613187 0.866710 O\n0.559744 0.145348 0.624436 O\n0.936793 0.894082 0.718298 O\n0.483570 0.392935 0.797612 O\n0.969599 0.123180 0.929433 O\n0.399622 0.643954 0.545036 O\n0.043168 0.851951 0.068862 O\n0.541668 0.370163 0.442405 O\n0.648369 0.128286 0.116622 O\n0.891849 0.769678 0.472787 O\n0.322537 0.858765 0.872591 O\n0.133604 0.343884 0.621101 O\n0.019442 0.123830 0.280393 O\n0.536828 0.589859 0.204838 O\n",
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{
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