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{
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{
"id": "mp-6602",
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.544181 4.544181 3.420384\n4.544181 -4.544181 3.420384\n4.544181 4.544181 -3.420384\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.158189 0.158189 0.771370 Cu\n0.613180 0.841811 0.000000 Cu\n0.841811 0.613180 0.000000 Cu\n0.386820 0.386820 0.228630 Cu\n0.052121 0.460383 0.000000 B\n0.947879 0.947879 0.408262 B\n0.460383 0.052121 0.000000 B\n0.539617 0.539617 0.591738 B\n0.927087 0.109007 0.525218 O\n0.598131 0.072913 0.181920 O\n0.416211 0.890993 0.818080 O\n0.109007 0.927087 0.525218 O\n0.072913 0.598131 0.181920 O\n0.401869 0.583789 0.474782 O\n0.619550 0.619550 0.802743 O\n0.183193 0.380450 0.000000 O\n0.380450 0.183193 0.000000 O\n0.816807 0.816807 0.197257 O\n0.583789 0.401869 0.474782 O\n0.890993 0.416211 0.818080 O\n",
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{
"id": "mp-1348101",
"created_at": "2022-09-04T14:39:44.773604Z",
"structure_string": "Zn2 W10 O14\n1.0\n1.637500 -5.555158 0.000000\n1.637500 5.555158 0.000000\n0.000000 0.000000 19.445082\nZn W O\n2 10 14\ndirect\n0.163794 0.836206 0.750000 Zn\n0.836206 0.163794 0.250000 Zn\n0.730036 0.269964 0.581962 W\n0.526405 0.473595 0.151741 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.473595 0.526405 0.848259 W\n0.269964 0.730036 0.418038 W\n0.269964 0.730036 0.081962 W\n0.730036 0.269964 0.918038 W\n0.473595 0.526405 0.651741 W\n0.526405 0.473595 0.348259 W\n0.339068 0.660932 0.962063 O\n0.660932 0.339068 0.037937 O\n0.660932 0.339068 0.462063 O\n0.339068 0.660932 0.537937 O\n0.854827 0.145173 0.835595 O\n0.145173 0.854827 0.164405 O\n0.145173 0.854827 0.335595 O\n0.854827 0.145173 0.664405 O\n0.127091 0.872909 0.860017 O\n0.872909 0.127091 0.139983 O\n0.872909 0.127091 0.360017 O\n0.127091 0.872909 0.639983 O\n0.553948 0.446052 0.750000 O\n0.446052 0.553948 0.250000 O\n",
"nsites": 26,
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"elements": [
"Zn",
"W",
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],
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"density_atomic": 0.07349467082176768,
"volume": 353.76714677793086,
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"formula_full": "Zn2 W10 O14",
"formula_reduced": "ZnW5O7",
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"energy": -221.06760873,
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"spacegroup": 63
},
{
"id": "mp-761049",
"created_at": "2022-09-04T14:39:36.944047Z",
"structure_string": "Li18 V6 P16 O58\n1.0\n9.914841 0.000000 0.000000\n-4.944654 8.595470 0.000000\n-0.005735 -0.057876 13.753905\nLi V P O\n18 6 16 58\ndirect\n0.760306 0.098181 0.073563 Li\n0.905809 0.242823 0.563164 Li\n0.336222 0.100221 0.562187 Li\n0.656853 0.316591 0.376767 Li\n0.666548 0.334935 0.880503 Li\n0.333091 0.228726 0.066451 Li\n0.898618 0.666194 0.065262 Li\n0.236574 0.329690 0.433150 Li\n0.770095 0.659611 0.567844 Li\n0.098337 0.331827 0.937918 Li\n0.668342 0.765298 0.937949 Li\n0.325234 0.660587 0.625457 Li\n0.344223 0.683614 0.120901 Li\n0.104194 0.773874 0.433369 Li\n0.559955 0.011496 0.233964 Li\n0.233755 0.902518 0.939998 Li\n0.003855 0.998282 0.007371 Li\n0.046895 0.017034 0.498207 Li\n0.434497 0.431424 0.246264 V\n0.564783 0.563635 0.750396 V\n0.999875 0.435216 0.750910 V\n0.998263 0.565191 0.248531 V\n0.655458 0.895167 0.430736 V\n0.432386 0.000075 0.751747 V\n0.774177 0.090298 0.843806 P\n0.916212 0.229110 0.346240 P\n0.320053 0.091641 0.344723 P\n0.671583 0.338054 0.122305 P\n0.666550 0.331837 0.623045 P\n0.315496 0.226652 0.845575 P\n0.225907 0.314708 0.655853 P\n0.910588 0.684510 0.844433 P\n0.088148 0.314867 0.155110 P\n0.772565 0.680572 0.339883 P\n0.681855 0.773992 0.152681 P\n0.329651 0.658757 0.380931 P\n0.333670 0.666847 0.875999 P\n0.676758 0.906452 0.656347 P\n0.089696 0.774701 0.654775 P\n0.226091 0.907250 0.155114 P\n0.753348 0.998477 0.560932 O\n0.756227 0.078121 0.349646 O\n0.993496 0.223555 0.066702 O\n0.922418 0.249514 0.844672 O\n0.629833 0.109407 0.833244 O\n0.684880 0.200784 0.158322 O\n0.479601 0.108008 0.343307 O\n0.221622 0.000892 0.067412 O\n0.325917 0.077417 0.845818 O\n0.810826 0.324139 0.662605 O\n0.891540 0.369126 0.335860 O\n0.514221 0.187933 0.661530 O\n0.670502 0.350833 0.012572 O\n0.668972 0.334352 0.513360 O\n0.515021 0.326529 0.161755 O\n0.890451 0.520502 0.833091 O\n0.811353 0.494905 0.164484 O\n0.326168 0.250600 0.341479 O\n0.213907 0.213797 0.750087 O\n0.227232 0.222724 0.566825 O\n0.225713 0.230543 0.934021 O\n0.479177 0.369558 0.834185 O\n0.674399 0.484275 0.663138 O\n0.247449 0.325704 0.153258 O\n0.629195 0.519207 0.335361 O\n0.922966 0.675038 0.348116 O\n0.000643 0.213186 0.250947 O\n0.010428 0.233637 0.435524 O\n0.997462 0.774139 0.565485 O\n0.078052 0.327654 0.655497 O\n0.370268 0.477875 0.665092 O\n0.750602 0.673193 0.843647 O\n0.321998 0.509541 0.339695 O\n0.519617 0.627477 0.167428 O\n0.770472 0.762723 0.065231 O\n0.763960 0.773583 0.431007 O\n0.786160 0.785100 0.249384 O\n0.673180 0.750778 0.652460 O\n0.189190 0.514850 0.835814 O\n0.107321 0.478474 0.166911 O\n0.485560 0.675197 0.835286 O\n0.333994 0.664528 0.985439 O\n0.345903 0.668487 0.491067 O\n0.484403 0.805844 0.343154 O\n0.108277 0.630070 0.663793 O\n0.188185 0.671442 0.344751 O\n0.671326 0.919663 0.153270 O\n0.787970 0.006354 0.743502 O\n0.770573 0.992857 0.929428 O\n0.513765 0.884672 0.667777 O\n0.324780 0.811309 0.837790 O\n0.364590 0.883250 0.160505 O\n0.071014 0.751218 0.158060 O\n0.003962 0.774220 0.933098 O\n0.999511 0.785688 0.749191 O\n0.249590 0.923317 0.654711 O\n0.218965 0.001794 0.433194 O\n0.218672 0.999783 0.250644 O\n",
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"elements": [
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],
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"density": 2.626687670014616,
"density_atomic": 0.0836073912305281,
"volume": 1172.1451723064483,
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"formula_full": "Li18 V6 P16 O58",
"formula_reduced": "Li9V3P8O29",
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"energy": -728.31917346,
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"updated_at": "2021-11-28T01:34:42.108000Z",
"spacegroup": 1
},
{
"id": "mp-1253219",
"created_at": "2022-09-04T14:39:44.810078Z",
"structure_string": "Al2 O6\n1.0\n5.378320 -0.068688 -0.046966\n3.006407 4.460108 -0.046966\n3.006407 1.574577 4.173187\nAl O\n2 6\ndirect\n0.161909 0.161909 0.161909 Al\n0.661909 0.661909 0.661909 Al\n0.411913 0.924950 0.898928 O\n0.898928 0.411913 0.924950 O\n0.924950 0.898928 0.411913 O\n0.911913 0.398928 0.424950 O\n0.398928 0.424950 0.911913 O\n0.424950 0.911913 0.398928 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-O",
"density": 2.44652419393054,
"density_atomic": 0.07859890337727463,
"volume": 101.7825905483695,
"volume_molar": 7.6618635899965835,
"formula_full": "Al2 O6",
"formula_reduced": "AlO3",
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"energy": -49.88079658,
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"spacegroup": 167
},
{
"id": "mp-758014",
"created_at": "2022-09-04T14:39:38.587654Z",
"structure_string": "Li12 Co6 Si12 O36\n1.0\n0.000000 10.682229 11.550894\n3.174307 0.000000 11.550894\n3.174307 10.682229 0.000000\nLi Co Si O\n12 6 12 36\ndirect\n0.988837 0.988837 0.511163 Li\n0.645031 0.645031 0.854969 Li\n0.106431 0.455116 0.536852 Li\n0.796471 0.062541 0.924543 Li\n0.325457 0.033556 0.453529 Li\n0.713148 0.348399 0.143569 Li\n0.738837 0.738837 0.261163 Li\n0.395031 0.395031 0.604969 Li\n0.348399 0.713148 0.794884 Li\n0.033556 0.325457 0.187459 Li\n0.062541 0.796471 0.216444 Li\n0.455116 0.106431 0.901601 Li\n0.868265 0.868265 0.631735 Co\n0.923273 0.216938 0.744584 Co\n0.505416 0.134796 0.326727 Co\n0.618265 0.618265 0.381735 Co\n0.134796 0.505416 0.033062 Co\n0.216938 0.923273 0.115204 Co\n0.158729 0.158729 0.341271 Si\n0.484956 0.484956 0.015044 Si\n0.560572 0.952038 0.050192 Si\n0.287270 0.573642 0.429415 Si\n0.820585 0.540327 0.962730 Si\n0.199808 0.812802 0.689428 Si\n0.234956 0.234956 0.765044 Si\n0.908729 0.908729 0.091271 Si\n0.812802 0.199808 0.297962 Si\n0.540327 0.820585 0.676358 Si\n0.573642 0.287270 0.709673 Si\n0.952038 0.560572 0.437198 Si\n0.747066 0.294136 0.774784 O\n0.601699 0.023882 0.921807 O\n0.029002 0.826009 0.602708 O\n0.470247 0.415501 0.158220 O\n0.181091 0.068956 0.451184 O\n0.804726 0.675091 0.886249 O\n0.423382 0.977637 0.088238 O\n0.756792 0.490885 0.940307 O\n0.401228 0.117177 0.299033 O\n0.950967 0.067438 0.848772 O\n0.309693 0.437984 0.493208 O\n0.161762 0.739258 0.826618 O\n0.363751 0.616065 0.445274 O\n0.798816 0.951231 0.068909 O\n0.091780 0.293968 0.779753 O\n0.647292 0.707719 0.220998 O\n0.328193 0.797388 0.648301 O\n0.475216 0.065986 0.502934 O\n0.065986 0.475216 0.955864 O\n0.797388 0.328193 0.226118 O\n0.707719 0.647292 0.423991 O\n0.293968 0.091780 0.834499 O\n0.951231 0.798816 0.181044 O\n0.616065 0.363751 0.574909 O\n0.739258 0.161762 0.272363 O\n0.437984 0.309693 0.759115 O\n0.067438 0.950967 0.132823 O\n0.117177 0.401228 0.182562 O\n0.490885 0.756792 0.812016 O\n0.977637 0.423382 0.510742 O\n0.675091 0.804726 0.633935 O\n0.068956 0.181091 0.298769 O\n0.415501 0.470247 0.956032 O\n0.826009 0.029002 0.542281 O\n0.023882 0.601699 0.452612 O\n0.294136 0.747066 0.184014 O\n",
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"elements": [
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],
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"density": 2.861494165495897,
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"volume": 783.3510048156304,
"volume_molar": 7.147651538616915,
"formula_full": "Li12 Co6 Si12 O36",
"formula_reduced": "Li2Co(SiO3)2",
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"energy": -483.95700905,
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"updated_at": "2021-11-28T01:34:29.240000Z",
"spacegroup": 43
},
{
"id": "mp-1224984",
"created_at": "2022-09-04T14:39:38.610454Z",
"structure_string": "Fe2 Co2 B2\n1.0\n0.000000 3.527460 3.598086\n2.097814 0.000000 3.598086\n2.097814 3.527460 0.000000\nFe Co B\n2 2 2\ndirect\n0.835373 0.164627 0.835373 Fe\n0.164627 0.835373 0.164627 Fe\n0.665349 0.665349 0.334651 Co\n0.334651 0.334651 0.665349 Co\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n",
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],
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"formula_full": "Fe2 Co2 B2",
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"formula_anonymous": "ABC",
"energy": -46.18770954,
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"spacegroup": 69
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{
"id": "mp-754207",
"created_at": "2022-09-04T14:39:38.619903Z",
"structure_string": "Tb4 Mn4 O14\n1.0\n0.000000 5.034356 5.034356\n5.034356 0.000000 5.034356\n5.034356 5.034356 0.000000\nTb Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.295673 0.704327 0.704327 O\n0.545673 0.954327 0.954327 O\n0.704327 0.704327 0.295673 O\n0.295673 0.295673 0.704327 O\n0.000000 0.000000 0.000000 O\n0.295673 0.704327 0.295673 O\n0.704327 0.295673 0.704327 O\n0.954327 0.545673 0.954327 O\n0.545673 0.545673 0.954327 O\n0.954327 0.954327 0.545673 O\n0.250000 0.250000 0.250000 O\n0.545673 0.954327 0.545673 O\n0.704327 0.295673 0.295673 O\n0.954327 0.545673 0.545673 O\n",
"nsites": 22,
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"formula_full": "Tb4 Mn4 O14",
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{
"id": "mp-675577",
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"structure_string": "Mn1 In2 Te4\n1.0\n-3.157014 3.157014 6.280465\n3.157014 -3.157014 6.280465\n3.157014 3.157014 -6.280465\nMn In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.654775 0.654775 0.530712 Te\n0.875938 0.345225 0.000000 Te\n0.124062 0.124062 0.469288 Te\n0.345225 0.875938 0.000000 Te\n",
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{
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"structure_string": "Ca1 Mn6 O4 F8\n1.0\n-5.656219 -0.462451 -0.150732\n0.263039 4.641197 -6.251196\n-0.574817 -4.912043 -3.328907\nCa Mn O F\n1 6 4 8\ndirect\n0.412576 0.733623 0.944722 Ca\n0.540274 0.997684 0.498057 Mn\n0.723743 0.597641 0.254879 Mn\n0.465470 0.332687 0.791043 Mn\n0.956916 0.685310 0.653335 Mn\n0.211427 0.324358 0.310436 Mn\n0.916727 0.014248 0.987787 Mn\n0.812327 0.759055 0.981107 O\n0.675508 0.780700 0.528458 O\n0.502663 0.450213 0.076645 O\n0.391359 0.217385 0.522047 O\n0.761683 0.441499 0.601638 F\n0.870874 0.110096 0.326401 F\n0.649248 0.097985 0.814172 F\n0.244446 0.536623 0.716314 F\n0.380745 0.930500 0.229812 F\n0.090099 0.586371 0.296972 F\n0.149897 0.235358 0.976340 F\n0.216235 0.901996 0.729417 F\n",
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{
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"created_at": "2022-09-04T14:39:38.671211Z",
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"elements": [
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"formula_full": "Li4 V2 O4 F2",
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},
{
"id": "mp-1105856",
"created_at": "2022-09-04T14:39:38.952157Z",
"structure_string": "Np4 Pt12\n1.0\n2.899680 -5.022392 0.000000\n2.899680 5.022392 0.000000\n0.000000 0.000000 9.841795\nNp Pt\n4 12\ndirect\n0.000000 0.000000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.333333 0.666667 0.250000 Np\n0.666667 0.333333 0.750000 Np\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.830287 0.660573 0.250000 Pt\n0.339427 0.169713 0.250000 Pt\n0.830287 0.169713 0.250000 Pt\n0.169713 0.339427 0.750000 Pt\n0.660573 0.830287 0.750000 Pt\n0.169713 0.830287 0.750000 Pt\n",
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"elements": [
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"chemical_system": "Np-Pt",
"density": 19.052371330182083,
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"formula_full": "Np4 Pt12",
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},
{
"id": "mp-1103681",
"created_at": "2022-09-04T14:39:45.078658Z",
"structure_string": "Sm4 Co3 B6\n1.0\n-2.657869 -4.603564 0.000000\n2.657869 -4.603564 0.000000\n0.000000 -3.069042 7.484839\nSm Co B\n4 3 6\ndirect\n0.255977 0.255977 0.232070 Sm\n0.744023 0.744023 0.767930 Sm\n0.410485 0.410485 0.768544 Sm\n0.589515 0.589515 0.231456 Sm\n0.000000 0.000000 0.000000 Co\n0.113683 0.113683 0.658951 Co\n0.886317 0.886317 0.341049 Co\n0.167525 0.832475 0.500000 B\n0.832475 0.500000 0.500000 B\n0.500000 0.167525 0.500000 B\n0.167525 0.500000 0.500000 B\n0.500000 0.832475 0.500000 B\n0.832475 0.167525 0.500000 B\n",
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"density": 7.643474974072214,
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"volume": 183.164040689632,
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"formula_full": "Sm4 Co3 B6",
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]
}