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{
"id": "mp-15551",
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"structure_string": "Sr8 Li4 Si12\n1.0\n0.000000 7.416826 9.127809\n4.267136 0.000000 9.127809\n4.267136 7.416826 0.000000\nSr Li Si\n8 4 12\ndirect\n0.124086 0.124086 0.875914 Sr\n0.875915 0.875915 0.124085 Sr\n0.125915 0.125915 0.374085 Sr\n0.374086 0.374086 0.125914 Sr\n0.624328 0.624329 0.375672 Sr\n0.375672 0.375672 0.624328 Sr\n0.625672 0.625672 0.874328 Sr\n0.874329 0.874329 0.625671 Sr\n0.082774 0.417226 0.082774 Li\n0.832774 0.167226 0.832774 Li\n0.167226 0.832774 0.167226 Li\n0.417226 0.082774 0.417226 Li\n0.913589 0.592080 0.425613 Si\n0.068718 0.425613 0.592080 Si\n0.425613 0.068718 0.913589 Si\n0.592080 0.913589 0.068718 Si\n0.336411 0.657920 0.824387 Si\n0.657920 0.336411 0.181282 Si\n0.824387 0.181282 0.336411 Si\n0.181282 0.824387 0.657920 Si\n0.911266 0.588735 0.911265 Si\n0.588735 0.911266 0.588734 Si\n0.338735 0.661266 0.338735 Si\n0.661265 0.338735 0.661265 Si\n",
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{
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"structure_string": "Cu4 H24 C4 N8 O12\n1.0\n10.962027 0.000000 0.000000\n0.000000 5.834424 0.000000\n0.000000 0.604216 7.604352\nCu H C N O\n4 24 4 8 12\ndirect\n0.574482 0.139402 0.310373 Cu\n0.074482 0.860598 0.189627 Cu\n0.425518 0.860598 0.689627 Cu\n0.925518 0.139402 0.810373 Cu\n0.606054 0.707525 0.257580 H\n0.106054 0.292475 0.242420 H\n0.393946 0.292475 0.742420 H\n0.893946 0.707525 0.757580 H\n0.470815 0.748640 0.340033 H\n0.970815 0.251360 0.159967 H\n0.529185 0.251360 0.659967 H\n0.029185 0.748640 0.840033 H\n0.491972 0.803763 0.128674 H\n0.991972 0.196237 0.371326 H\n0.508028 0.196237 0.871326 H\n0.008028 0.803763 0.628674 H\n0.406601 0.391117 0.163575 H\n0.906601 0.608883 0.336425 H\n0.593399 0.608883 0.836425 H\n0.093399 0.391117 0.663575 H\n0.345386 0.148776 0.244696 H\n0.845386 0.851224 0.255304 H\n0.654614 0.851224 0.755304 H\n0.154614 0.148776 0.744696 H\n0.375424 0.359610 0.375502 H\n0.875424 0.640390 0.124498 H\n0.624576 0.640390 0.624498 H\n0.124576 0.359610 0.875502 H\n0.743243 0.264622 0.959442 C\n0.243243 0.735378 0.540558 C\n0.256757 0.735378 0.040558 C\n0.756757 0.264622 0.459442 C\n0.532819 0.816949 0.249052 N\n0.032819 0.183051 0.250948 N\n0.467181 0.183051 0.750948 N\n0.967181 0.816949 0.749052 N\n0.407301 0.273794 0.271719 N\n0.907301 0.726206 0.228281 N\n0.592699 0.726206 0.728281 N\n0.092699 0.273794 0.771719 N\n0.746402 0.070914 0.383357 O\n0.246402 0.929086 0.116643 O\n0.253598 0.929086 0.616643 O\n0.753598 0.070914 0.883357 O\n0.855306 0.331251 0.525117 O\n0.355306 0.668749 0.974883 O\n0.144694 0.668749 0.474883 O\n0.644694 0.331251 0.025117 O\n0.654100 0.383336 0.457613 O\n0.154100 0.616664 0.042387 O\n0.345900 0.616664 0.542387 O\n0.845900 0.383336 0.957613 O\n",
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"formula_full": "Cu4 H24 C4 N8 O12",
"formula_reduced": "CuH6CN2O3",
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},
{
"id": "mp-1079800",
"created_at": "2022-09-04T14:47:15.803752Z",
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{
"id": "mp-1105741",
"created_at": "2022-09-04T14:47:15.820325Z",
"structure_string": "Pr12 Ru4\n1.0\n6.552624 0.000000 0.000000\n0.000000 7.472020 0.000000\n0.000000 0.000000 9.839776\nPr Ru\n12 4\ndirect\n0.326314 0.674735 0.068553 Pr\n0.173686 0.174735 0.431447 Pr\n0.673686 0.325265 0.568553 Pr\n0.826314 0.825265 0.931447 Pr\n0.673686 0.325265 0.931447 Pr\n0.826314 0.825265 0.568553 Pr\n0.326314 0.674735 0.431447 Pr\n0.173686 0.174735 0.068553 Pr\n0.854217 0.540878 0.250000 Pr\n0.645783 0.040878 0.250000 Pr\n0.145783 0.459122 0.750000 Pr\n0.354217 0.959122 0.750000 Pr\n0.051434 0.884537 0.250000 Ru\n0.448566 0.384537 0.250000 Ru\n0.948566 0.115463 0.750000 Ru\n0.551434 0.615463 0.750000 Ru\n",
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"density": 7.221547160195956,
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"volume": 481.7685944523052,
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"formula_full": "Pr12 Ru4",
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{
"id": "mp-1195008",
"created_at": "2022-09-04T14:47:15.820960Z",
"structure_string": "Dy15 Fe8 C26\n1.0\n0.000376 0.000676 -5.142771\n-5.962469 -10.321314 0.001789\n-5.958866 10.319235 -0.000919\nDy Fe C\n15 8 26\ndirect\n0.253631 0.115875 0.712224 Dy\n0.253636 0.287695 0.403552 Dy\n0.253668 0.596287 0.884133 Dy\n0.746355 0.884121 0.596323 Dy\n0.746310 0.403705 0.287832 Dy\n0.746402 0.712313 0.115868 Dy\n0.242719 0.631077 0.486300 Dy\n0.242702 0.513705 0.144688 Dy\n0.242695 0.855435 0.368918 Dy\n0.757287 0.368934 0.855285 Dy\n0.757315 0.144572 0.513470 Dy\n0.757292 0.486237 0.630969 Dy\n0.499989 0.833073 0.833165 Dy\n0.500044 0.166970 0.000078 Dy\n0.499963 0.999995 0.167242 Dy\n0.000000 0.741778 0.741864 Fe\n0.000024 0.258184 0.000191 Fe\n0.999963 0.000101 0.258089 Fe\n0.999960 0.129348 0.129426 Fe\n0.000171 0.870610 0.000149 Fe\n0.999876 0.000070 0.870578 Fe\n0.267447 0.333321 0.666600 Fe\n0.732554 0.666661 0.333272 Fe\n0.228876 0.319248 0.920193 C\n0.229118 0.079796 0.399135 C\n0.228828 0.600840 0.680705 C\n0.771222 0.680737 0.600893 C\n0.771090 0.399172 0.079837 C\n0.770868 0.920204 0.319285 C\n0.258798 0.358944 0.831927 C\n0.258709 0.168210 0.527037 C\n0.258806 0.472977 0.641032 C\n0.741137 0.641011 0.472958 C\n0.741243 0.527020 0.168096 C\n0.741297 0.831808 0.358830 C\n0.175571 0.881281 0.701309 C\n0.175581 0.298712 0.180073 C\n0.175625 0.819914 0.118523 C\n0.824372 0.118592 0.819922 C\n0.824322 0.180084 0.298681 C\n0.824559 0.701335 0.881303 C\n0.234629 0.875259 0.584481 C\n0.234576 0.415528 0.290757 C\n0.234681 0.709310 0.124825 C\n0.765292 0.124782 0.709229 C\n0.765426 0.290733 0.415539 C\n0.765376 0.584542 0.875242 C\n0.222548 0.999982 0.999966 C\n0.777444 0.999911 0.000009 C\n",
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{
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"structure_string": "U12 Ni2\n1.0\n-5.147562 5.147562 2.555522\n5.147562 -5.147562 2.555522\n5.147562 5.147562 -2.555522\nU Ni\n12 2\ndirect\n0.105201 0.782242 0.887443 U\n0.593767 0.093767 0.687533 U\n0.906233 0.593767 0.500000 U\n0.894799 0.217758 0.112557 U\n0.406233 0.906233 0.312467 U\n0.782242 0.894799 0.677041 U\n0.217758 0.105201 0.322959 U\n0.394799 0.282242 0.677041 U\n0.282242 0.605201 0.887443 U\n0.605201 0.717758 0.322959 U\n0.093767 0.406233 0.500000 U\n0.717758 0.394799 0.112557 U\n0.250000 0.250000 0.000000 Ni\n0.750000 0.750000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:47:14.675186Z",
"structure_string": "Er6 Cu22 Si8\n1.0\n-4.202430 -7.278822 0.000000\n-4.202430 7.278822 0.000000\n0.000000 0.000000 -8.594237\nEr Cu Si\n6 22 8\ndirect\n0.802442 0.197558 0.750000 Er\n0.197558 0.802442 0.250000 Er\n0.395115 0.197558 0.750000 Er\n0.604885 0.802442 0.250000 Er\n0.802442 0.604885 0.750000 Er\n0.197558 0.395115 0.250000 Er\n0.846864 0.153136 0.410566 Cu\n0.153136 0.846864 0.589434 Cu\n0.306271 0.153136 0.410566 Cu\n0.153136 0.846864 0.910566 Cu\n0.693729 0.846864 0.589434 Cu\n0.846864 0.153136 0.089434 Cu\n0.846864 0.693729 0.410566 Cu\n0.693729 0.846864 0.910566 Cu\n0.153136 0.306271 0.589434 Cu\n0.306271 0.153136 0.089434 Cu\n0.153136 0.306271 0.910566 Cu\n0.846864 0.693729 0.089434 Cu\n0.435027 0.564973 0.750000 Cu\n0.564973 0.435027 0.250000 Cu\n0.129946 0.564973 0.750000 Cu\n0.870054 0.435027 0.250000 Cu\n0.435027 0.870054 0.750000 Cu\n0.564973 0.129946 0.250000 Cu\n0.666667 0.333333 0.004838 Cu\n0.333333 0.666667 0.995162 Cu\n0.333333 0.666667 0.504838 Cu\n0.666667 0.333333 0.495162 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n",
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{
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{
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"formula_full": "Bi4 Mo4 O8",
"formula_reduced": "BiMoO2",
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"updated_at": "2021-11-28T01:37:59.608000Z",
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{
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"elements": [
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"updated_at": "2021-11-28T01:38:03.513000Z",
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},
{
"id": "mp-1212989",
"created_at": "2022-09-04T14:47:14.711955Z",
"structure_string": "Er4 V4 O8\n1.0\n-3.092878 3.092878 5.734983\n3.092878 -3.092878 5.734983\n3.092878 3.092878 -5.734983\nEr V O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.375000 0.625000 0.250000 Er\n0.375000 0.125000 0.750000 Er\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.172949 0.410880 0.237931 O\n0.172949 0.935018 0.762069 O\n0.160880 0.422949 0.737931 O\n0.577051 0.839120 0.262069 O\n0.685018 0.422949 0.262069 O\n0.577051 0.314982 0.737931 O\n0.589120 0.827051 0.762069 O\n0.064982 0.827051 0.237931 O\n",
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"elements": [
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"chemical_system": "Er-O-V",
"density": 7.573165959131059,
"density_atomic": 0.07291254838920547,
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"volume_molar": 8.259402384146492,
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"updated_at": "2021-11-28T01:38:03.318000Z",
"spacegroup": 141
}
]
}