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{
"id": "mp-22795",
"created_at": "2022-09-04T14:40:12.576012Z",
"structure_string": "Pb4 Au2\n1.0\n-3.699142 3.699142 2.970715\n3.699142 -3.699142 2.970715\n3.699142 3.699142 -2.970715\nPb Au\n4 2\ndirect\n0.159417 0.659417 0.818834 Pb\n0.840583 0.340583 0.181166 Pb\n0.340583 0.159417 0.500000 Pb\n0.659417 0.840583 0.500000 Pb\n0.250000 0.250000 0.000000 Au\n0.750000 0.750000 0.000000 Au\n",
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{
"id": "mp-1235057",
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"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n6.993515 -0.029334 0.310297\n2.383511 8.746366 1.472488\n-0.362601 0.051478 9.399520\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.406295 0.966065 0.574279 Li\n0.524742 0.614714 0.636661 Nb\n0.486614 0.364300 0.351459 Nb\n0.182786 0.904754 0.162509 Te\n0.082034 0.185136 0.989176 Te\n0.914386 0.811145 0.010032 Te\n0.811934 0.091293 0.838076 Te\n0.448783 0.183589 0.200055 Cl\n0.386117 0.485953 0.826193 Cl\n0.800489 0.204384 0.429591 Cl\n0.157901 0.523015 0.279860 Cl\n0.618151 0.513723 0.175400 Cl\n0.327654 0.229127 0.547815 Cl\n0.852381 0.480375 0.718603 Cl\n0.649238 0.787753 0.458131 Cl\n0.199433 0.792235 0.572786 Cl\n0.545657 0.818335 0.801078 Cl\n0.503554 0.494104 0.499724 O\n",
"nsites": 18,
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"elements": [
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"volume": 576.1132574861324,
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"formula_full": "Li1 Nb2 Te4 Cl10 O1",
"formula_reduced": "LiNb2Te4Cl10O",
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"updated_at": "2021-11-28T01:34:49.935000Z",
"spacegroup": 1
},
{
"id": "mp-30333",
"created_at": "2022-09-04T14:40:12.683814Z",
"structure_string": "Tb2 Ni4 B4\n1.0\n2.648852 4.207720 0.000000\n-2.648852 4.207720 0.000000\n0.000000 4.111934 5.476010\nTb Ni B\n2 4 4\ndirect\n0.881892 0.118108 0.750000 Tb\n0.118108 0.881892 0.250000 Tb\n0.467926 0.279351 0.199785 Ni\n0.532074 0.720649 0.800215 Ni\n0.720649 0.532074 0.300215 Ni\n0.279351 0.467926 0.699785 Ni\n0.495186 0.845782 0.475691 B\n0.504814 0.154218 0.524309 B\n0.154218 0.504814 0.024309 B\n0.845782 0.495186 0.975691 B\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.105888493273666,
"density_atomic": 0.08192213196813403,
"volume": 122.06713570259363,
"volume_molar": 7.351054733710404,
"formula_full": "Tb2 Ni4 B4",
"formula_reduced": "Tb(NiB)2",
"formula_anonymous": "AB2C2",
"energy": -64.64203971,
"energy_per_atom": -6.464203971000001,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.367000Z",
"spacegroup": 15
},
{
"id": "mp-704534",
"created_at": "2022-09-04T14:40:12.467871Z",
"structure_string": "K8 Zr6 Mn2 P12 O48\n1.0\n10.364981 0.000000 0.000000\n0.000000 10.376552 0.000000\n0.000000 0.006479 10.380959\nK Zr Mn P O\n8 6 2 12 48\ndirect\n0.436382 0.190045 0.561501 K\n0.700885 0.056075 0.209254 K\n0.200885 0.943925 0.790746 K\n0.936382 0.809955 0.438499 K\n0.568766 0.677752 0.928943 K\n0.299554 0.543239 0.308926 K\n0.799554 0.456761 0.691074 K\n0.068766 0.322248 0.071057 K\n0.084402 0.167826 0.415082 Zr\n0.856092 0.106510 0.853572 Zr\n0.356092 0.893490 0.146428 Zr\n0.584402 0.832174 0.584918 Zr\n0.913496 0.661214 0.086407 Zr\n0.413496 0.338786 0.913593 Zr\n0.148168 0.600586 0.644767 Mn\n0.648168 0.399414 0.355233 Mn\n0.374370 0.213375 0.230231 P\n0.768641 0.123025 0.536644 P\n0.538012 0.019898 0.873446 P\n0.038012 0.980102 0.126554 P\n0.268641 0.876975 0.463356 P\n0.874370 0.786625 0.769769 P\n0.624439 0.709672 0.268082 P\n0.231093 0.626978 0.959604 P\n0.460957 0.517153 0.622850 P\n0.960957 0.482847 0.377150 P\n0.731093 0.373022 0.040396 P\n0.124439 0.290328 0.731918 P\n0.147742 0.243579 0.591250 O\n0.242974 0.226289 0.302622 O\n0.701146 0.220877 0.452258 O\n0.026547 0.195157 0.797240 O\n0.768592 0.165809 0.681441 O\n0.493943 0.160446 0.851292 O\n0.911392 0.099174 0.495305 O\n0.416033 0.068414 0.229811 O\n0.020183 0.056966 0.252787 O\n0.952314 0.046826 0.023976 O\n0.680393 0.017406 0.919138 O\n0.195760 0.007765 0.475162 O\n0.695760 0.992235 0.524838 O\n0.180393 0.982594 0.080862 O\n0.452314 0.953174 0.976024 O\n0.520183 0.943034 0.747213 O\n0.916033 0.931586 0.770189 O\n0.411392 0.900826 0.504695 O\n0.993943 0.839554 0.148708 O\n0.268592 0.834191 0.318559 O\n0.526547 0.804843 0.202760 O\n0.201146 0.779123 0.547742 O\n0.742974 0.773711 0.697378 O\n0.647742 0.756421 0.408750 O\n0.850182 0.744803 0.911988 O\n0.752965 0.729189 0.192239 O\n0.296855 0.725294 0.053730 O\n0.973455 0.703975 0.701891 O\n0.238112 0.677277 0.822922 O\n0.505334 0.660569 0.648431 O\n0.090417 0.603401 0.006781 O\n0.573371 0.573089 0.260337 O\n0.974694 0.553411 0.242474 O\n0.054301 0.549428 0.468260 O\n0.321851 0.512575 0.576050 O\n0.806184 0.502117 0.020029 O\n0.306184 0.497883 0.979971 O\n0.821851 0.487425 0.423950 O\n0.554301 0.450572 0.531740 O\n0.474694 0.446589 0.757526 O\n0.073371 0.426911 0.739663 O\n0.590417 0.396599 0.993219 O\n0.005334 0.339431 0.351569 O\n0.738112 0.322723 0.177078 O\n0.473455 0.296025 0.298109 O\n0.796855 0.274706 0.946270 O\n0.252965 0.270811 0.807761 O\n0.350182 0.255197 0.088012 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
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"Zr",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P-Zr",
"density": 3.137639881446159,
"density_atomic": 0.06806981015601996,
"volume": 1116.5008367998028,
"volume_molar": 8.847006839297633,
"formula_full": "K8 Zr6 Mn2 P12 O48",
"formula_reduced": "K4Zr3Mn(PO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -605.53702962,
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"energy_uncorrected": -569.22502962,
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"updated_at": "2021-11-28T01:34:46.852000Z",
"spacegroup": 4
},
{
"id": "mp-4316",
"created_at": "2022-09-04T14:40:12.473209Z",
"structure_string": "Sr1 Ni2 As2\n1.0\n-2.084745 2.084745 5.181526\n2.084745 -2.084745 5.181526\n2.084745 2.084745 -5.181526\nSr Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.638980 0.638980 0.000000 As\n0.361019 0.361019 0.000000 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.541394661390447,
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"volume": 90.0789997064265,
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"formula_full": "Sr1 Ni2 As2",
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"formula_anonymous": "AB2C2",
"energy": -25.88147085,
"energy_per_atom": -5.17629417,
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"updated_at": "2021-11-28T01:34:50.862000Z",
"spacegroup": 139
},
{
"id": "mp-728892",
"created_at": "2022-09-04T14:40:12.500271Z",
"structure_string": "Co4 H48 Br8 O48\n1.0\n10.813136 0.000000 0.000000\n0.000000 10.813136 0.000000\n0.000000 0.000000 10.813136\nCo H Br O\n4 48 8 48\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.032073 0.580863 0.263910 H\n0.967927 0.080863 0.236090 H\n0.467927 0.419137 0.763910 H\n0.532073 0.919137 0.736090 H\n0.263910 0.032073 0.580863 H\n0.236090 0.967927 0.080863 H\n0.763910 0.467927 0.419137 H\n0.736090 0.532073 0.919137 H\n0.580863 0.263910 0.032073 H\n0.080863 0.236090 0.967927 H\n0.419137 0.763910 0.467927 H\n0.919137 0.736090 0.532073 H\n0.967927 0.419137 0.736090 H\n0.032073 0.919137 0.763910 H\n0.532073 0.580863 0.236090 H\n0.467927 0.080863 0.263910 H\n0.736090 0.967927 0.419137 H\n0.763910 0.032073 0.919137 H\n0.236090 0.532073 0.580863 H\n0.263910 0.467927 0.080863 H\n0.419137 0.736090 0.967927 H\n0.919137 0.763910 0.032073 H\n0.580863 0.236090 0.532073 H\n0.080863 0.263910 0.467927 H\n0.265489 0.433199 0.941638 H\n0.734511 0.933199 0.558362 H\n0.234511 0.566801 0.441638 H\n0.765489 0.066801 0.058362 H\n0.941638 0.265489 0.433199 H\n0.558362 0.734511 0.933199 H\n0.441638 0.234511 0.566801 H\n0.058362 0.765489 0.066801 H\n0.433199 0.941638 0.265489 H\n0.933199 0.558362 0.734511 H\n0.566801 0.441638 0.234511 H\n0.066801 0.058362 0.765489 H\n0.734511 0.566801 0.058362 H\n0.265489 0.066801 0.441638 H\n0.765489 0.433199 0.558362 H\n0.234511 0.933199 0.941638 H\n0.058362 0.734511 0.566801 H\n0.441638 0.265489 0.066801 H\n0.558362 0.765489 0.433199 H\n0.941638 0.234511 0.933199 H\n0.566801 0.058362 0.734511 H\n0.066801 0.441638 0.265489 H\n0.433199 0.558362 0.765489 H\n0.933199 0.941638 0.234511 H\n0.226371 0.773629 0.273629 Br\n0.773629 0.273629 0.226371 Br\n0.273629 0.226371 0.773629 Br\n0.726371 0.726371 0.726371 Br\n0.773629 0.226371 0.726371 Br\n0.226371 0.726371 0.773629 Br\n0.726371 0.773629 0.226371 Br\n0.273629 0.273629 0.273629 Br\n0.327097 0.646459 0.684891 O\n0.672903 0.146459 0.815109 O\n0.172903 0.353541 0.184891 O\n0.827097 0.853541 0.315109 O\n0.684891 0.327097 0.646459 O\n0.815109 0.672903 0.146459 O\n0.184891 0.172903 0.353541 O\n0.315109 0.827097 0.853541 O\n0.646459 0.684891 0.327097 O\n0.146459 0.815109 0.672903 O\n0.353541 0.184891 0.172903 O\n0.853541 0.315109 0.827097 O\n0.672903 0.353541 0.315109 O\n0.327097 0.853541 0.184891 O\n0.827097 0.646459 0.815109 O\n0.172903 0.146459 0.684891 O\n0.315109 0.672903 0.353541 O\n0.184891 0.327097 0.853541 O\n0.815109 0.827097 0.646459 O\n0.684891 0.172903 0.146459 O\n0.353541 0.315109 0.672903 O\n0.853541 0.184891 0.327097 O\n0.646459 0.815109 0.827097 O\n0.146459 0.684891 0.172903 O\n0.491593 0.498102 0.803535 O\n0.508407 0.998102 0.696465 O\n0.008407 0.501898 0.303535 O\n0.991593 0.001898 0.196465 O\n0.803535 0.491593 0.498102 O\n0.696465 0.508407 0.998102 O\n0.303535 0.008407 0.501898 O\n0.196465 0.991593 0.001898 O\n0.498102 0.803535 0.491593 O\n0.998102 0.696465 0.508407 O\n0.501898 0.303535 0.008407 O\n0.001898 0.196465 0.991593 O\n0.508407 0.501898 0.196465 O\n0.491593 0.001898 0.303535 O\n0.991593 0.498102 0.696465 O\n0.008407 0.998102 0.803535 O\n0.196465 0.508407 0.501898 O\n0.303535 0.491593 0.001898 O\n0.696465 0.991593 0.498102 O\n0.803535 0.008407 0.998102 O\n0.501898 0.196465 0.508407 O\n0.001898 0.303535 0.491593 O\n0.498102 0.696465 0.991593 O\n0.998102 0.803535 0.008407 O\n",
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"volume": 1264.3141421523462,
"volume_molar": 7.049886786018591,
"formula_full": "Co4 H48 Br8 O48",
"formula_reduced": "CoH12(BrO6)2",
"formula_anonymous": "AB2C12D12",
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"spacegroup": 205
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{
"id": "mp-865373",
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"structure_string": "Y2 Co2\n1.0\n6.939698 -1.954169 0.000000\n6.939698 1.954169 0.000000\n6.389418 0.000000 3.339689\nY Co\n2 2\ndirect\n0.912579 0.912579 0.912579 Y\n0.087421 0.087421 0.087421 Y\n0.332635 0.332635 0.332635 Co\n0.667365 0.667365 0.667365 Co\n",
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"formula_full": "Y2 Co2",
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"updated_at": "2021-11-28T01:34:46.083000Z",
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},
{
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{
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}