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{
"id": "mp-4720",
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"structure_string": "Si2 Ni6 B1\n1.0\n3.054827 -5.291115 0.000000\n3.054827 5.291115 0.000000\n0.000000 0.000000 2.859341\nSi Ni B\n2 6 1\ndirect\n0.333333 0.666667 0.000000 Si\n0.666667 0.333333 0.000000 Si\n0.755313 0.755313 0.000000 Ni\n0.000000 0.244687 0.000000 Ni\n0.389436 0.389436 0.500000 Ni\n0.000000 0.610564 0.500000 Ni\n0.244687 0.000000 0.000000 Ni\n0.610564 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 B\n",
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{
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},
{
"id": "mp-1520890",
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"structure_string": "Na1 In1 Sn1 W1 O6\n1.0\n0.000000 -4.081406 -4.081406\n4.081406 0.000000 -4.081406\n4.081406 -4.081406 0.000000\nNa In Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 -0.000000 In\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.737815 0.262185 0.262185 O\n0.262185 0.737815 0.737815 O\n0.737815 0.262185 0.737815 O\n0.262185 0.737815 0.262185 O\n0.737815 0.737815 0.262185 O\n0.262185 0.262185 0.737815 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.5500010094782475,
"density_atomic": 0.07354287582737044,
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"formula_full": "Na1 In1 Sn1 W1 O6",
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"spacegroup": 216
},
{
"id": "mp-1044935",
"created_at": "2022-09-04T14:47:59.371753Z",
"structure_string": "Zn4 Sb8 P8 O36\n1.0\n6.291869 0.000000 0.000000\n0.000000 7.503027 0.000000\n0.000000 0.000000 18.084103\nZn Sb P O\n4 8 8 36\ndirect\n0.557930 0.569539 0.005205 Zn\n0.942070 0.430461 0.505205 Zn\n0.057930 0.930461 0.994795 Zn\n0.442070 0.069539 0.494795 Zn\n0.110073 0.481791 0.145322 Sb\n0.889927 0.981791 0.354678 Sb\n0.610073 0.018209 0.854678 Sb\n0.389927 0.518209 0.645322 Sb\n0.551936 0.195950 0.194464 Sb\n0.051936 0.304050 0.805536 Sb\n0.948064 0.804050 0.694464 Sb\n0.448064 0.695950 0.305536 Sb\n0.070087 0.028556 0.169224 P\n0.929913 0.528556 0.330776 P\n0.570087 0.471444 0.830776 P\n0.429913 0.971444 0.669224 P\n0.051876 0.521406 0.973151 P\n0.448124 0.478594 0.473151 P\n0.551876 0.978594 0.026849 P\n0.948124 0.021406 0.526849 P\n0.935178 0.873079 0.586861 O\n0.064822 0.373079 0.913139 O\n0.435178 0.626921 0.413139 O\n0.564822 0.126921 0.086861 O\n0.059772 0.706163 0.938190 O\n0.940228 0.206163 0.561810 O\n0.559772 0.793837 0.061810 O\n0.440228 0.293837 0.438190 O\n0.211717 0.955853 0.711135 O\n0.788283 0.455853 0.788865 O\n0.711717 0.544147 0.288865 O\n0.288283 0.044147 0.211135 O\n0.409718 0.421036 0.166840 O\n0.590282 0.921036 0.333160 O\n0.909718 0.078964 0.833160 O\n0.090282 0.578964 0.666840 O\n0.249579 0.489599 0.026770 O\n0.750421 0.989599 0.473230 O\n0.749579 0.010401 0.973230 O\n0.250421 0.510401 0.526770 O\n0.419941 0.092919 0.603424 O\n0.580059 0.592919 0.896576 O\n0.919941 0.407081 0.396576 O\n0.080059 0.907081 0.103424 O\n0.503978 0.274675 0.857831 O\n0.496022 0.774675 0.642169 O\n0.003978 0.225325 0.142169 O\n0.996022 0.725325 0.357831 O\n0.093221 0.463495 0.273556 O\n0.356513 0.012455 0.976115 O\n0.143487 0.987545 0.476115 O\n0.856513 0.487545 0.023885 O\n0.406779 0.536505 0.773556 O\n0.593221 0.036505 0.726444 O\n0.906779 0.963495 0.226444 O\n0.643487 0.512455 0.523885 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sb-Zn",
"density": 4.005848047548551,
"density_atomic": 0.06559562493425693,
"volume": 853.7154734957686,
"volume_molar": 9.180704911395656,
"formula_full": "Zn4 Sb8 P8 O36",
"formula_reduced": "ZnSb2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -385.02726706,
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"energy_uncorrected": -360.29526706,
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"updated_at": "2021-11-28T01:38:28.773000Z",
"spacegroup": 19
},
{
"id": "mp-1186461",
"created_at": "2022-09-04T14:48:08.984167Z",
"structure_string": "Pm2 Ga1 Hg1\n1.0\n0.000000 3.761354 3.761354\n3.761354 0.000000 3.761354\n3.761354 3.761354 0.000000\nPm Ga Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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],
"chemical_system": "Ga-Hg-Pm",
"density": 8.742128253414329,
"density_atomic": 0.037583512716804705,
"volume": 106.42964722697357,
"volume_molar": 16.023357915949465,
"formula_full": "Pm2 Ga1 Hg1",
"formula_reduced": "Pm2GaHg",
"formula_anonymous": "ABC2",
"energy": -14.84777779,
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"updated_at": "2021-11-28T01:38:30.202000Z",
"spacegroup": 225
},
{
"id": "mp-831261",
"created_at": "2022-09-04T14:47:59.358849Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.182837 8.233729 0.000000\n-3.182837 8.233729 0.000000\n0.000000 0.149513 14.383744\nLi Mn B O\n10 12 12 36\ndirect\n0.895434 0.895434 0.009941 Li\n0.921183 0.921183 0.641593 Li\n0.684958 0.684958 0.851408 Li\n0.670328 0.670328 0.141938 Li\n0.644789 0.644789 0.508270 Li\n0.435248 0.435248 0.350605 Li\n0.419636 0.419636 0.641118 Li\n0.396001 0.396001 0.009314 Li\n0.170457 0.170457 0.141000 Li\n0.147003 0.147003 0.511646 Li\n0.824575 0.318821 0.989328 Mn\n0.840943 0.336708 0.690303 Mn\n0.575998 0.067634 0.489191 Mn\n0.590308 0.087097 0.190457 Mn\n0.843346 0.338373 0.319495 Mn\n0.588336 0.092889 0.819314 Mn\n0.092889 0.588336 0.819314 Mn\n0.338373 0.843346 0.319495 Mn\n0.087097 0.590308 0.190457 Mn\n0.067634 0.575998 0.489191 Mn\n0.336708 0.840943 0.690303 Mn\n0.318821 0.824575 0.989328 Mn\n0.997144 0.506109 0.003747 B\n0.750196 0.750196 0.664987 B\n0.000141 0.000141 0.162695 B\n0.996035 0.996035 0.833662 B\n0.506109 0.997144 0.003747 B\n0.746929 0.256483 0.503570 B\n0.498948 0.498948 0.832505 B\n0.249225 0.249225 0.332345 B\n0.745850 0.745850 0.333754 B\n0.500797 0.500797 0.163663 B\n0.251013 0.251013 0.660462 B\n0.256483 0.746929 0.503570 B\n0.918063 0.918063 0.872087 O\n0.756802 0.756802 0.237106 O\n0.819179 0.819179 0.719268 O\n0.812788 0.812788 0.390229 O\n0.756026 0.756026 0.569052 O\n0.921688 0.921688 0.196905 O\n0.828259 0.327929 0.544911 O\n0.682614 0.181434 0.559982 O\n0.930854 0.432944 0.060187 O\n0.575351 0.080670 0.045101 O\n0.975725 0.512968 0.909116 O\n0.725843 0.263008 0.408883 O\n0.569117 0.569117 0.219026 O\n0.568098 0.568098 0.887541 O\n0.507651 0.507651 0.067617 O\n0.674347 0.674347 0.709182 O\n0.508401 0.508401 0.735789 O\n0.424678 0.424678 0.207225 O\n0.421901 0.421901 0.872237 O\n0.316890 0.316890 0.719926 O\n0.318809 0.318809 0.386270 O\n0.258139 0.258139 0.235499 O\n0.263746 0.263746 0.564772 O\n0.667762 0.667762 0.371772 O\n0.263008 0.725843 0.408883 O\n0.512968 0.975725 0.909116 O\n0.080670 0.575351 0.045101 O\n0.432944 0.930854 0.060187 O\n0.181434 0.682614 0.559982 O\n0.327929 0.828259 0.544911 O\n0.066941 0.066941 0.220848 O\n0.172376 0.172376 0.372732 O\n0.063277 0.063277 0.889432 O\n0.006799 0.006799 0.736875 O\n0.011615 0.011615 0.066987 O\n0.172068 0.172068 0.693506 O\n",
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"volume": 753.8985489622266,
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"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
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"energy": -560.5730060300001,
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"spacegroup": 8
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{
"id": "mp-541137",
"created_at": "2022-09-04T14:47:59.369254Z",
"structure_string": "Ba4 Cr8 O16\n1.0\n5.269249 -0.000007 -0.000016\n-0.000009 6.073312 -0.000010\n-0.000037 -0.000020 12.439630\nBa Cr O\n4 8 16\ndirect\n0.866308 0.250003 0.750001 Ba\n0.133166 0.750000 0.250000 Ba\n0.554093 0.250001 0.250002 Ba\n0.445734 0.749997 0.749995 Ba\n0.497372 0.249996 0.505660 Cr\n0.497360 0.250006 0.994351 Cr\n0.502197 0.750001 0.494374 Cr\n0.502190 0.750000 0.005612 Cr\n0.000288 0.499545 0.499981 Cr\n0.000270 0.000454 0.000023 Cr\n0.000280 0.000462 0.499980 Cr\n0.000279 0.499537 0.000019 Cr\n0.832729 0.749999 0.414713 O\n0.832718 0.750002 0.085281 O\n0.167034 0.250003 0.586311 O\n0.167031 0.249997 0.913691 O\n0.168805 0.750003 0.579577 O\n0.168791 0.749998 0.920420 O\n0.831786 0.250004 0.419672 O\n0.831786 0.250001 0.080335 O\n0.665432 0.502932 0.587861 O\n0.665424 0.997070 0.912139 O\n0.334521 0.002626 0.412002 O\n0.334516 0.497378 0.087999 O\n0.334517 0.497374 0.412000 O\n0.334516 0.002620 0.088001 O\n0.665428 0.997064 0.587861 O\n0.665429 0.502929 0.912140 O\n",
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"volume": 398.09046652372814,
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"formula_full": "Ba4 Cr8 O16",
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"updated_at": "2021-11-28T01:38:29.333000Z",
"spacegroup": 59
},
{
"id": "mp-1079397",
"created_at": "2022-09-04T14:47:59.370479Z",
"structure_string": "Ho2 Zn2 Sn4\n1.0\n4.361909 0.000000 0.000000\n0.000000 4.361909 0.000000\n0.000000 0.000000 9.842417\nHo Zn Sn\n2 2 4\ndirect\n0.000000 0.500000 0.749903 Ho\n0.500000 0.000000 0.250097 Ho\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.311349 Sn\n0.500000 0.000000 0.688651 Sn\n",
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{
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"structure_string": "Ce4 P8 H8 O32\n1.0\n6.722429 0.000000 0.000000\n0.000000 7.089890 0.000000\n0.000000 0.000000 15.770470\nCe P H O\n4 8 8 32\ndirect\n0.365831 0.571757 0.274057 Ce\n0.865831 0.928243 0.725943 Ce\n0.634169 0.071757 0.225943 Ce\n0.134169 0.428243 0.774057 Ce\n0.388691 0.781373 0.071783 P\n0.888691 0.718627 0.928217 P\n0.611309 0.281373 0.428217 P\n0.111309 0.218627 0.571783 P\n0.831374 0.592774 0.233088 P\n0.331374 0.907226 0.766912 P\n0.168626 0.092774 0.266912 P\n0.668626 0.407226 0.733088 P\n0.209850 0.885102 0.072741 H\n0.709850 0.614898 0.927259 H\n0.790150 0.385102 0.427259 H\n0.290150 0.114898 0.572741 H\n0.882673 0.636601 0.148661 H\n0.382673 0.863399 0.851339 H\n0.117327 0.136601 0.351339 H\n0.617327 0.363399 0.648661 H\n0.357386 0.617421 0.138818 O\n0.857386 0.882579 0.861182 O\n0.642614 0.117421 0.361182 O\n0.142614 0.382579 0.638818 O\n0.548645 0.918024 0.113447 O\n0.048645 0.581976 0.886553 O\n0.451355 0.418024 0.386553 O\n0.951355 0.081976 0.613447 O\n0.440862 0.712370 0.985521 O\n0.940862 0.787630 0.014479 O\n0.559138 0.212370 0.514479 O\n0.059138 0.287630 0.485521 O\n0.023964 0.576006 0.284330 O\n0.523964 0.923994 0.715670 O\n0.976036 0.076006 0.215670 O\n0.476036 0.423994 0.784330 O\n0.689607 0.750819 0.268145 O\n0.189607 0.749181 0.731855 O\n0.310393 0.250819 0.231855 O\n0.810393 0.249181 0.768145 O\n0.696923 0.413430 0.234089 O\n0.196923 0.086570 0.765911 O\n0.303077 0.913430 0.265911 O\n0.803077 0.586570 0.734089 O\n0.363542 0.771323 0.456027 O\n0.863542 0.728677 0.543973 O\n0.636458 0.271323 0.043973 O\n0.136458 0.228677 0.956027 O\n0.903990 0.794217 0.473578 O\n0.403990 0.705783 0.526422 O\n0.096010 0.294217 0.026422 O\n0.596010 0.205783 0.973578 O\n",
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