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{
"id": "mp-1219585",
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"structure_string": "Rb1 I4 N3\n1.0\n-3.067465 3.067465 7.501923\n3.067465 -3.067465 7.501923\n3.067465 3.067465 -7.501923\nRb I N\n1 4 3\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 I\n0.243834 0.243834 0.000000 I\n0.500000 0.000000 0.500000 I\n0.756166 0.756166 0.000000 I\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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{
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"structure_string": "Sn1 Mo6 S8\n1.0\n8.759826 3.707989 0.051543\n-4.846191 0.113581 3.884682\n-7.470740 -7.188632 7.392344\nSn Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.299282 0.697570 0.039554 Mo\n0.405216 0.740848 0.315315 Mo\n0.357050 0.430381 0.864278 Mo\n0.700718 0.302430 0.960446 Mo\n0.594784 0.259152 0.684685 Mo\n0.642950 0.569619 0.135722 Mo\n0.093180 0.356334 0.201606 S\n0.443399 0.149447 0.317413 S\n0.995221 0.497225 0.418105 S\n0.906820 0.643666 0.798394 S\n0.556601 0.850553 0.682587 S\n0.004779 0.502775 0.581895 S\n0.339960 0.903951 0.796581 S\n0.660040 0.096049 0.203419 S\n",
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"formula_full": "Sn1 Mo6 S8",
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},
{
"id": "mp-4433",
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"structure_string": "Ce1 Si2 Ir2\n1.0\n-2.052194 2.052194 5.071532\n2.052194 -2.052194 5.071532\n2.052194 2.052194 -5.071532\nCe Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.621768 0.621768 0.000000 Si\n0.378232 0.378232 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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"spacegroup": 139
},
{
"id": "mp-865866",
"created_at": "2022-09-04T14:43:40.864126Z",
"structure_string": "Li1 Zr1 Pt2\n1.0\n0.000000 3.221964 3.221964\n3.221964 0.000000 3.221964\n3.221964 3.221964 0.000000\nLi Zr Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"elements": [
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"formula_full": "Li1 Zr1 Pt2",
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{
"id": "mp-569892",
"created_at": "2022-09-04T14:43:40.870742Z",
"structure_string": "Ca18 B4 C8 Cl16\n1.0\n5.842482 -6.767748 0.000000\n5.842482 6.767748 0.000000\n0.000000 0.000000 12.164994\nCa B C Cl\n18 4 8 16\ndirect\n0.879309 0.120691 0.750000 Ca\n0.192772 0.432776 0.750000 Ca\n0.667085 0.970892 0.449538 Ca\n0.432776 0.192772 0.250000 Ca\n0.340524 0.659476 0.408035 Ca\n0.332915 0.029108 0.550462 Ca\n0.029108 0.332915 0.050462 Ca\n0.340524 0.659476 0.091965 Ca\n0.807228 0.567224 0.250000 Ca\n0.659476 0.340524 0.908035 Ca\n0.659476 0.340524 0.591965 Ca\n0.120691 0.879309 0.250000 Ca\n0.332915 0.029108 0.949538 Ca\n0.970892 0.667085 0.949538 Ca\n0.029108 0.332915 0.449538 Ca\n0.970892 0.667085 0.550462 Ca\n0.567224 0.807228 0.750000 Ca\n0.667085 0.970892 0.050462 Ca\n0.915056 0.417628 0.750000 B\n0.084944 0.582372 0.250000 B\n0.417628 0.915056 0.250000 B\n0.582372 0.084944 0.750000 B\n0.063157 0.597279 0.367955 C\n0.936843 0.402721 0.632045 C\n0.063157 0.597279 0.132045 C\n0.597279 0.063157 0.632045 C\n0.402721 0.936843 0.132045 C\n0.936843 0.402721 0.867955 C\n0.402721 0.936843 0.367955 C\n0.597279 0.063157 0.867955 C\n0.876174 0.801731 0.750000 Cl\n0.487508 0.512492 0.250000 Cl\n0.801731 0.876174 0.250000 Cl\n0.276120 0.723880 0.879188 Cl\n0.723880 0.276120 0.379188 Cl\n0.198269 0.123826 0.750000 Cl\n0.339589 0.339589 0.500000 Cl\n0.660411 0.660411 0.000000 Cl\n0.339589 0.339589 0.000000 Cl\n0.276120 0.723880 0.620812 Cl\n0.000000 0.000000 0.500000 Cl\n0.660411 0.660411 0.500000 Cl\n0.723880 0.276120 0.120812 Cl\n0.123826 0.198269 0.250000 Cl\n0.512492 0.487508 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 46,
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"elements": [
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"C",
"Cl"
],
"chemical_system": "B-C-Ca-Cl",
"density": 2.464837268628445,
"density_atomic": 0.04781612462065244,
"volume": 962.0185735447906,
"volume_molar": 12.594372312219873,
"formula_full": "Ca18 B4 C8 Cl16",
"formula_reduced": "Ca9B2(CCl2)4",
"formula_anonymous": "A2B4C8D9",
"energy": -238.76475036,
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"spacegroup": 63
},
{
"id": "mp-6062",
"created_at": "2022-09-04T14:43:40.871993Z",
"structure_string": "Y1 Al3 B4 O12\n1.0\n3.639784 -4.682303 0.000000\n3.639784 4.682303 0.000000\n-2.383638 0.000000 5.430493\nY Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.444796 0.555204 Al\n0.555204 0.000000 0.444796 Al\n0.444796 0.555204 0.000000 Al\n0.500000 0.056523 0.943477 B\n0.943477 0.500000 0.056523 B\n0.056523 0.943477 0.500000 B\n0.500000 0.500000 0.500000 B\n0.372312 0.220655 0.971754 O\n0.028246 0.779345 0.627688 O\n0.779345 0.627688 0.028246 O\n0.627688 0.028246 0.779345 O\n0.648637 0.351363 0.500000 O\n0.351363 0.500000 0.648637 O\n0.500000 0.648637 0.351363 O\n0.908208 0.091792 0.500000 O\n0.091792 0.500000 0.908208 O\n0.500000 0.908208 0.091792 O\n0.220655 0.971754 0.372312 O\n0.971754 0.372312 0.220655 O\n",
"nsites": 20,
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"elements": [
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"B",
"O"
],
"chemical_system": "Al-B-O-Y",
"density": 3.6340701702482994,
"density_atomic": 0.10805021017530772,
"volume": 185.0991309276557,
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"formula_full": "Y1 Al3 B4 O12",
"formula_reduced": "YAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -168.71983325999997,
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"updated_at": "2021-11-28T01:36:16.007000Z",
"spacegroup": 155
},
{
"id": "mp-559732",
"created_at": "2022-09-04T14:43:40.874699Z",
"structure_string": "K4 Nd2 P10 O30\n1.0\n5.874989 4.260492 0.000000\n-5.874989 4.260492 0.000000\n0.000000 0.161067 13.408632\nK Nd P O\n4 2 10 30\ndirect\n0.795034 0.558989 0.943323 K\n0.312210 0.700696 0.745861 K\n0.558989 0.795034 0.443323 K\n0.700696 0.312210 0.245861 K\n0.903992 0.095828 0.749605 Nd\n0.095828 0.903992 0.249605 Nd\n0.003129 0.609296 0.490097 P\n0.236154 0.386428 0.941032 P\n0.770741 0.562240 0.674025 P\n0.964924 0.185225 0.470135 P\n0.386428 0.236154 0.441032 P\n0.444886 0.196359 0.658666 P\n0.196359 0.444886 0.158666 P\n0.185225 0.964924 0.970135 P\n0.562240 0.770741 0.174025 P\n0.609296 0.003129 0.990097 P\n0.157529 0.237228 0.189392 O\n0.912154 0.082439 0.372418 O\n0.082439 0.912154 0.872418 O\n0.544345 0.430650 0.666042 O\n0.629759 0.825610 0.060357 O\n0.271192 0.194366 0.983498 O\n0.187421 0.654056 0.546749 O\n0.654056 0.187421 0.046749 O\n0.237228 0.157529 0.689392 O\n0.740684 0.767472 0.229488 O\n0.068807 0.340944 0.869586 O\n0.087958 0.561757 0.211625 O\n0.430650 0.544345 0.166042 O\n0.992519 0.720814 0.397109 O\n0.522908 0.425081 0.407152 O\n0.464044 0.155760 0.541266 O\n0.425081 0.522908 0.907152 O\n0.888936 0.440419 0.712631 O\n0.561757 0.087958 0.711625 O\n0.080364 0.876238 0.064596 O\n0.383329 0.912486 0.960145 O\n0.825610 0.629759 0.560357 O\n0.720814 0.992519 0.897109 O\n0.194366 0.271192 0.483498 O\n0.155760 0.464044 0.041266 O\n0.912486 0.383329 0.460145 O\n0.876238 0.080364 0.564596 O\n0.340944 0.068807 0.369586 O\n0.440419 0.888936 0.212631 O\n0.767472 0.740684 0.729488 O\n",
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"formula_full": "K4 Nd2 P10 O30",
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"spacegroup": 9
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{
"id": "mp-766059",
"created_at": "2022-09-04T14:43:40.878933Z",
"structure_string": "Na6 Mn16 O32\n1.0\n0.002040 -4.361343 -4.361161\n0.000175 8.749646 -8.749279\n8.432086 -0.001840 -0.002102\nNa Mn O\n6 16 32\ndirect\n0.750141 0.000011 0.121490 Na\n0.749907 0.749156 0.373207 Na\n0.749903 0.250813 0.373159 Na\n0.250066 0.750836 0.626809 Na\n0.250071 0.249170 0.626845 Na\n0.249868 0.499973 0.878522 Na\n0.499809 0.249877 0.000113 Mn\n0.499858 0.750130 0.999975 Mn\n0.000129 0.750128 0.000000 Mn\n0.000118 0.249854 0.000122 Mn\n0.249992 0.623174 0.247929 Mn\n0.250069 0.377109 0.247735 Mn\n0.249948 0.875553 0.247716 Mn\n0.249950 0.124366 0.247732 Mn\n0.001633 0.999998 0.502541 Mn\n0.498223 0.000001 0.502554 Mn\n0.501766 0.499980 0.496966 Mn\n0.998473 0.499981 0.497007 Mn\n0.750054 0.624384 0.752740 Mn\n0.749981 0.877501 0.752144 Mn\n0.750097 0.375512 0.752744 Mn\n0.750038 0.122620 0.752109 Mn\n0.250288 0.855856 0.016799 O\n0.250302 0.647404 0.014112 O\n0.250289 0.144116 0.016823 O\n0.250326 0.352601 0.014191 O\n0.459697 0.747104 0.228940 O\n0.040303 0.747128 0.228918 O\n0.459696 0.252872 0.228933 O\n0.040277 0.252863 0.228904 O\n0.038721 0.500050 0.263259 O\n0.461332 0.500043 0.263288 O\n0.033709 0.999960 0.272781 O\n0.466267 0.999955 0.272765 O\n0.249455 0.393688 0.476010 O\n0.249642 0.893154 0.478665 O\n0.249470 0.606303 0.476031 O\n0.249645 0.106832 0.478668 O\n0.750616 0.606842 0.521286 O\n0.750300 0.893704 0.523974 O\n0.750609 0.393119 0.521290 O\n0.750318 0.106284 0.523972 O\n0.538691 0.999960 0.736682 O\n0.961221 0.999950 0.736682 O\n0.533681 0.499938 0.727240 O\n0.966386 0.499927 0.727219 O\n0.540273 0.752962 0.771051 O\n0.959681 0.752936 0.771072 O\n0.540313 0.247152 0.771072 O\n0.959678 0.247158 0.771104 O\n0.749694 0.355866 0.983202 O\n0.749688 0.644157 0.983195 O\n0.749678 0.852613 0.985878 O\n0.749661 0.147378 0.985835 O\n",
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"volume": 643.5133054263252,
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"formula_full": "Na6 Mn16 O32",
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"energy": -414.28513373,
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{
"id": "mp-1221552",
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"structure_string": "Mn10 Si4 Ge2\n1.0\n3.486440 -6.036170 0.000000\n3.486440 6.036170 0.000000\n0.000000 0.000000 4.854115\nMn Si Ge\n10 4 2\ndirect\n0.663007 0.333990 0.246344 Mn\n0.333990 0.663007 0.246344 Mn\n0.333990 0.663007 0.753656 Mn\n0.663007 0.333990 0.753656 Mn\n0.246724 0.007559 0.500000 Mn\n0.007559 0.246724 0.500000 Mn\n0.748866 0.748866 0.500000 Mn\n0.754733 0.998921 0.000000 Mn\n0.998921 0.754733 0.000000 Mn\n0.248692 0.248692 0.000000 Mn\n0.399043 0.399043 0.500000 Si\n0.393631 0.999078 0.000000 Si\n0.999078 0.393631 0.000000 Si\n0.603818 0.603818 0.000000 Si\n0.605130 0.001077 0.500000 Ge\n0.001077 0.605130 0.500000 Ge\n",
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"volume": 204.30722023508142,
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"formula_full": "Mn10 Si4 Ge2",
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{
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"chemical_system": "Fe-Mo-O",
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"formula_full": "Fe4 Mo4 O16",
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{
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"updated_at": "2021-11-28T01:36:15.728000Z",
"spacegroup": 160
},
{
"id": "mp-1207811",
"created_at": "2022-09-04T14:43:40.891313Z",
"structure_string": "Y12 Co4 Sn2\n1.0\n-4.774112 4.843728 4.989640\n4.774112 -4.843728 4.989640\n4.774112 4.843728 -4.989640\nY Co Sn\n12 4 2\ndirect\n0.442809 0.233378 0.209431 Y\n0.557191 0.766622 0.790569 Y\n0.023948 0.233378 0.790569 Y\n0.976052 0.766622 0.209431 Y\n0.185511 0.284317 0.469828 Y\n0.814489 0.715683 0.530172 Y\n0.185511 0.715683 0.901194 Y\n0.814489 0.284317 0.098806 Y\n0.321052 0.629097 0.308045 Y\n0.678948 0.370903 0.691955 Y\n0.321052 0.013007 0.691955 Y\n0.678948 0.986993 0.308045 Y\n0.361014 0.000000 0.361014 Co\n0.638986 0.000000 0.638986 Co\n0.112355 0.612355 0.500000 Co\n0.887645 0.387645 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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]
}