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{
"id": "mp-556429",
"created_at": "2022-09-04T14:43:14.314004Z",
"structure_string": "Ag8 Mo12 Se4 O48\n1.0\n11.267938 0.000000 0.000000\n0.000000 7.502153 0.000000\n0.000000 4.181759 12.680451\nAg Mo Se O\n8 12 4 48\ndirect\n0.071361 0.256266 0.180808 Ag\n0.928639 0.743734 0.819192 Ag\n0.601125 0.784576 0.810034 Ag\n0.398875 0.215424 0.189966 Ag\n0.428639 0.256266 0.680808 Ag\n0.101125 0.215424 0.689966 Ag\n0.898875 0.784576 0.310034 Ag\n0.571361 0.743734 0.319192 Ag\n0.752277 0.797497 0.057156 Mo\n0.917442 0.209159 0.941774 Mo\n0.582558 0.209159 0.441774 Mo\n0.247723 0.202503 0.942844 Mo\n0.917486 0.203668 0.430718 Mo\n0.082514 0.796332 0.569282 Mo\n0.417486 0.796332 0.069282 Mo\n0.747723 0.797497 0.557156 Mo\n0.417442 0.790841 0.558226 Mo\n0.252277 0.202503 0.442844 Mo\n0.582514 0.203668 0.930718 Mo\n0.082558 0.790841 0.058226 Mo\n0.807541 0.149340 0.692061 Se\n0.192459 0.850660 0.307939 Se\n0.692459 0.149340 0.192061 Se\n0.307541 0.850660 0.807939 Se\n0.415995 0.862683 0.185330 O\n0.417405 0.133568 0.966840 O\n0.404607 0.912940 0.700964 O\n0.748418 0.122979 0.463580 O\n0.082595 0.133568 0.466840 O\n0.269265 0.078809 0.808505 O\n0.917265 0.425304 0.843549 O\n0.914114 0.212178 0.592825 O\n0.745220 0.584142 0.654798 O\n0.414114 0.787822 0.907175 O\n0.585886 0.212178 0.092825 O\n0.230735 0.078809 0.308505 O\n0.417265 0.574696 0.656451 O\n0.735398 0.734513 0.440803 O\n0.730735 0.921191 0.191495 O\n0.426581 0.721058 0.445192 O\n0.082735 0.574696 0.156451 O\n0.751582 0.122979 0.963580 O\n0.904607 0.087060 0.799036 O\n0.084005 0.862683 0.685330 O\n0.235398 0.265487 0.059197 O\n0.264602 0.265487 0.559197 O\n0.917405 0.866432 0.533160 O\n0.582735 0.425304 0.343549 O\n0.915618 0.445732 0.380353 O\n0.764602 0.734513 0.940803 O\n0.254780 0.415858 0.345202 O\n0.248418 0.877021 0.036420 O\n0.419527 0.113704 0.445600 O\n0.245220 0.415858 0.845202 O\n0.415618 0.554268 0.119647 O\n0.251582 0.877021 0.536420 O\n0.084382 0.554268 0.619647 O\n0.085886 0.787822 0.407175 O\n0.073419 0.721058 0.945192 O\n0.595393 0.087060 0.299036 O\n0.919527 0.886296 0.054400 O\n0.754780 0.584142 0.154798 O\n0.926581 0.278942 0.054808 O\n0.584005 0.137317 0.814670 O\n0.080473 0.113704 0.945600 O\n0.582595 0.866432 0.033160 O\n0.095393 0.912940 0.200964 O\n0.584382 0.445732 0.880353 O\n0.580473 0.886296 0.554400 O\n0.915995 0.137317 0.314670 O\n0.573419 0.278942 0.554808 O\n0.769265 0.921191 0.691495 O\n",
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"density_atomic": 0.06716877542245067,
"volume": 1071.926643699604,
"volume_molar": 8.96568490660192,
"formula_full": "Ag8 Mo12 Se4 O48",
"formula_reduced": "Ag2Mo3SeO12",
"formula_anonymous": "AB2C3D12",
"energy": -515.93653373,
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"spacegroup": 14
},
{
"id": "mp-1094586",
"created_at": "2022-09-04T14:43:14.340919Z",
"structure_string": "Li4 Mg2\n1.0\n2.632458 -4.570883 0.000000\n2.632458 4.570883 0.000000\n0.000000 0.000000 4.997474\nLi Mg\n4 2\ndirect\n0.999196 0.333323 0.750000 Li\n0.333323 0.999196 0.750000 Li\n0.666677 0.000804 0.250000 Li\n0.000804 0.666677 0.250000 Li\n0.669250 0.669250 0.750000 Mg\n0.330750 0.330750 0.250000 Mg\n",
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"elements": [
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"formula_full": "Li4 Mg2",
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"spacegroup": 63
},
{
"id": "mp-1228180",
"created_at": "2022-09-04T14:43:14.346282Z",
"structure_string": "Ba3 La1 Ta3 O12\n1.0\n9.463395 -2.905847 0.000000\n9.463395 2.905847 0.000000\n8.571121 0.000000 4.953350\nBa La Ta O\n3 1 3 12\ndirect\n0.710363 0.710363 0.710363 Ba\n0.288020 0.288020 0.288020 Ba\n0.133140 0.133140 0.133140 Ba\n0.853938 0.853938 0.853938 La\n0.576362 0.576362 0.576362 Ta\n0.423385 0.423385 0.423385 Ta\n0.999315 0.999315 0.999315 Ta\n0.208331 0.711231 0.208331 O\n0.208331 0.208331 0.711231 O\n0.711231 0.208331 0.208331 O\n0.795831 0.288446 0.795831 O\n0.795831 0.795831 0.288446 O\n0.288446 0.795831 0.795831 O\n0.379549 0.874639 0.379549 O\n0.379549 0.379549 0.874639 O\n0.874639 0.379549 0.379549 O\n0.623765 0.126210 0.623765 O\n0.623765 0.623765 0.126210 O\n0.126210 0.623765 0.623765 O\n",
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"volume": 272.42610640099633,
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"formula_full": "Ba3 La1 Ta3 O12",
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"spacegroup": 160
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{
"id": "mp-10118",
"created_at": "2022-09-04T14:43:14.346920Z",
"structure_string": "Mn3 B4\n1.0\n-1.478764 1.486626 6.385291\n1.478764 -1.486626 6.385291\n1.478764 1.486626 -6.385291\nMn B\n3 4\ndirect\n0.186312 0.686312 0.500000 Mn\n0.813688 0.313688 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.432805 0.432805 0.000000 B\n0.567195 0.567195 0.000000 B\n0.357447 0.857447 0.500000 B\n0.642553 0.142553 0.500000 B\n",
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"volume": 56.148903423670504,
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"formula_full": "Mn3 B4",
"formula_reduced": "Mn3B4",
"formula_anonymous": "A3B4",
"energy": -57.0551718,
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"updated_at": "2021-11-28T01:36:10.043000Z",
"spacegroup": 71
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{
"id": "mp-1078571",
"created_at": "2022-09-04T14:43:14.347303Z",
"structure_string": "Ca1 U2 P2 O4\n1.0\n-2.847682 2.847682 7.802832\n2.847682 -2.847682 7.802832\n2.847682 2.847682 -7.802832\nCa U P O\n1 2 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.741925 0.741925 0.000000 U\n0.258075 0.258075 0.000000 U\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.624812 0.624812 0.000000 O\n0.375188 0.375188 0.000000 O\n0.864314 0.864314 0.000000 O\n0.135686 0.135686 0.000000 O\n",
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"volume": 253.10179659000275,
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"formula_full": "Ca1 U2 P2 O4",
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{
"id": "mp-768507",
"created_at": "2022-09-04T14:43:14.348818Z",
"structure_string": "Cu4 S6 O24\n1.0\n4.025892 6.707246 0.000000\n-4.025892 6.707246 0.000000\n0.000000 5.374328 8.136401\nCu S O\n4 6 24\ndirect\n0.366562 0.865097 0.970204 Cu\n0.865097 0.366562 0.470204 Cu\n0.134903 0.633438 0.529796 Cu\n0.633438 0.134903 0.029796 Cu\n0.754962 0.538549 0.832696 S\n0.538549 0.754962 0.332696 S\n0.031899 0.968101 0.750000 S\n0.968101 0.031899 0.250000 S\n0.461451 0.245038 0.667304 S\n0.245038 0.461451 0.167304 S\n0.827956 0.978290 0.886409 O\n0.978290 0.827956 0.386409 O\n0.858296 0.476996 0.944666 O\n0.598287 0.750207 0.810006 O\n0.889062 0.552589 0.656712 O\n0.476996 0.858296 0.444666 O\n0.190463 0.934831 0.806935 O\n0.642554 0.396457 0.876052 O\n0.750207 0.598287 0.310006 O\n0.552589 0.889062 0.156712 O\n0.934831 0.190463 0.306935 O\n0.603543 0.357446 0.623948 O\n0.396457 0.642554 0.376052 O\n0.065169 0.809537 0.693065 O\n0.447411 0.110938 0.843288 O\n0.249793 0.401713 0.689994 O\n0.357446 0.603543 0.123948 O\n0.809537 0.065169 0.193065 O\n0.523004 0.141704 0.555334 O\n0.110938 0.447411 0.343288 O\n0.401713 0.249793 0.189994 O\n0.141704 0.523004 0.055334 O\n0.021710 0.172044 0.613591 O\n0.172044 0.021710 0.113591 O\n",
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"formula_full": "Cu4 S6 O24",
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{
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"created_at": "2022-09-04T14:43:14.349360Z",
"structure_string": "Zr2 I2 N2\n1.0\n3.772296 0.000000 0.000000\n0.000000 4.162897 0.000000\n0.000000 0.000000 9.882078\nZr I N\n2 2 2\ndirect\n0.000000 0.500000 0.913486 Zr\n0.500000 0.000000 0.086514 Zr\n0.500000 0.500000 0.678513 I\n0.000000 0.000000 0.321487 I\n0.000000 0.000000 0.975507 N\n0.500000 0.500000 0.024493 N\n",
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{
"id": "mp-1218383",
"created_at": "2022-09-04T14:43:14.349505Z",
"structure_string": "Sr4 Br1 N2 Cl1\n1.0\n14.582281 -1.967763 0.000000\n14.582281 1.967763 0.000000\n14.316747 0.000000 3.397905\nSr Br N Cl\n4 1 2 1\ndirect\n0.384060 0.384060 0.384060 Sr\n0.887501 0.887501 0.887501 Sr\n0.112499 0.112499 0.112499 Sr\n0.615940 0.615940 0.615940 Sr\n0.500000 0.500000 0.500000 Br\n0.748307 0.748307 0.748307 N\n0.251693 0.251693 0.251693 N\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "Sr4 Br1 N2 Cl1",
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{
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"structure_string": "Ca1 Mg14 Ga1\n1.0\n6.443088 0.058693 0.000000\n-3.170714 5.491837 0.000000\n0.000000 0.000000 10.502308\nCa Mg Ga\n1 14 1\ndirect\n0.157017 0.328508 0.125000 Ca\n0.168157 0.334078 0.625000 Mg\n0.161955 0.830977 0.625000 Mg\n0.655752 0.322087 0.125000 Mg\n0.666096 0.337368 0.625000 Mg\n0.655752 0.833665 0.125000 Mg\n0.666096 0.828727 0.625000 Mg\n0.335353 0.163346 0.381575 Mg\n0.335353 0.163346 0.868425 Mg\n0.335353 0.672008 0.381575 Mg\n0.335353 0.672008 0.868425 Mg\n0.829621 0.164811 0.386012 Mg\n0.829621 0.164811 0.863988 Mg\n0.840166 0.670084 0.365569 Mg\n0.840166 0.670084 0.884431 Mg\n0.188185 0.844092 0.125000 Ga\n",
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{
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"structure_string": "Sr1 Al1 O3\n1.0\n3.835761 0.000000 0.000000\n0.000000 3.835761 0.000000\n0.000000 0.000000 3.835761\nSr Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-780180",
"created_at": "2022-09-04T14:43:14.819321Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.059162 0.000000 0.000000\n4.494129 7.938386 0.000000\n4.260837 2.397397 10.447530\nLi Mn B O\n9 12 12 36\ndirect\n0.300887 0.348900 0.849667 Li\n0.348228 0.360837 0.088889 Li\n0.188376 0.183920 0.609713 Li\n0.166699 0.173449 0.333229 Li\n0.997680 0.014841 0.828231 Li\n0.862446 0.836270 0.591931 Li\n0.856700 0.806225 0.339187 Li\n0.653168 0.677909 0.830246 Li\n0.524744 0.504040 0.326894 Li\n0.828059 0.133277 0.362499 Mn\n0.641088 0.325943 0.864924 Mn\n0.712835 0.999685 0.107543 Mn\n0.526952 0.206283 0.623645 Mn\n0.173694 0.483301 0.371341 Mn\n0.973170 0.666647 0.878062 Mn\n0.973252 0.360725 0.120663 Mn\n0.829513 0.507729 0.610326 Mn\n0.484587 0.853748 0.370070 Mn\n0.324753 0.998787 0.869588 Mn\n0.363603 0.689053 0.114970 Mn\n0.187919 0.832072 0.621384 Mn\n0.488300 0.152317 0.393865 B\n0.312585 0.658378 0.875983 B\n0.346362 0.028603 0.130961 B\n0.160483 0.506875 0.633694 B\n0.164464 0.812235 0.375899 B\n0.973287 0.325974 0.868556 B\n0.037138 0.655204 0.133734 B\n0.847930 0.168006 0.624330 B\n0.814941 0.501454 0.358729 B\n0.659563 0.993611 0.861757 B\n0.679203 0.331122 0.125343 B\n0.516329 0.865237 0.614636 B\n0.746043 0.050147 0.903241 O\n0.783489 0.085574 0.583508 O\n0.505374 0.120460 0.819180 O\n0.548496 0.246130 0.428522 O\n0.374427 0.481409 0.894841 O\n0.607152 0.266527 0.078919 O\n0.417722 0.019985 0.654360 O\n0.321038 0.408415 0.663391 O\n0.316432 0.214483 0.394345 O\n0.162152 0.769616 0.828866 O\n0.279188 0.661770 0.334189 O\n0.032560 0.394069 0.927512 O\n0.074636 0.164366 0.845802 O\n0.237568 0.196285 0.142405 O\n0.097348 0.443398 0.579865 O\n0.063488 0.668773 0.664199 O\n0.198537 0.557496 0.165573 O\n0.017937 0.089786 0.633047 O\n0.986240 0.871619 0.396696 O\n0.816650 0.432826 0.830934 O\n0.909021 0.342366 0.315274 O\n0.904771 0.548749 0.403489 O\n0.720782 0.825451 0.861310 O\n0.934936 0.816221 0.156054 O\n0.981833 0.584395 0.076882 O\n0.729294 0.324819 0.656044 O\n0.844955 0.219370 0.156075 O\n0.680137 0.757897 0.635183 O\n0.644539 0.600227 0.358412 O\n0.613034 0.997572 0.356899 O\n0.398093 0.728326 0.904655 O\n0.599597 0.492948 0.145969 O\n0.440872 0.814303 0.556547 O\n0.493984 0.938606 0.186896 O\n0.227595 0.906305 0.403938 O\n0.323743 0.945415 0.065505 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.154800197881386,
"density_atomic": 0.09183647918266183,
"volume": 751.335423723722,
"volume_molar": 6.557460405273184,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.02943487,
"energy_per_atom": -8.058397606811594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.28143487,
"band_gap": 0.2456,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.9372682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.126000Z",
"spacegroup": 1
},
{
"id": "mp-1343018",
"created_at": "2022-09-04T14:43:14.836698Z",
"structure_string": "Ca4 Cr4 As4 O20\n1.0\n5.992207 0.000000 0.000000\n0.000000 7.561008 0.000000\n0.000000 0.000000 8.918245\nCa Cr As O\n4 4 4 20\ndirect\n0.972763 0.851182 0.669966 Ca\n0.527237 0.148818 0.169966 Ca\n0.027237 0.351182 0.830034 Ca\n0.472763 0.648818 0.330034 Ca\n0.255053 0.755951 0.995553 Cr\n0.244947 0.244049 0.495553 Cr\n0.744947 0.255951 0.504447 Cr\n0.755053 0.744049 0.004447 Cr\n0.480848 0.107264 0.808799 As\n0.019152 0.892736 0.308799 As\n0.519152 0.607264 0.691201 As\n0.980848 0.392736 0.191201 As\n0.508119 0.920528 0.926811 O\n0.991881 0.079472 0.426811 O\n0.491881 0.420528 0.573189 O\n0.008119 0.579472 0.073189 O\n0.415008 0.272036 0.930249 O\n0.084992 0.727964 0.430249 O\n0.584992 0.772036 0.569751 O\n0.915008 0.227964 0.069751 O\n0.731839 0.133694 0.715700 O\n0.768161 0.866306 0.215700 O\n0.268161 0.633694 0.784300 O\n0.231839 0.366306 0.284300 O\n0.251932 0.094928 0.691020 O\n0.248068 0.905072 0.191020 O\n0.748068 0.594928 0.808980 O\n0.751932 0.405072 0.308980 O\n0.997678 0.876193 0.916437 O\n0.502322 0.123807 0.416437 O\n0.002322 0.376193 0.583563 O\n0.497678 0.623807 0.083563 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"As",
"O"
],
"chemical_system": "As-Ca-Cr-O",
"density": 4.0601988349959965,
"density_atomic": 0.07919615083808931,
"volume": 404.06004157224305,
"volume_molar": 7.604082643248435,
"formula_full": "Ca4 Cr4 As4 O20",
"formula_reduced": "CaCrAsO5",
"formula_anonymous": "ABCD5",
"energy": -240.84857504,
"energy_per_atom": -7.52651797,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.11257504,
"band_gap": 1.3041999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.126000Z",
"spacegroup": 19
}
]
}