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{
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{
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{
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{
"id": "mp-1100868",
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"structure_string": "Y1 Cu1 Te2\n1.0\n-2.178988 -3.774329 -0.000086\n-2.179078 3.774381 0.000010\n-0.000122 -0.000089 -6.900569\nY Cu Te\n1 1 2\ndirect\n0.000017 0.000012 0.990561 Y\n0.333341 0.666661 0.365326 Cu\n0.333387 0.666698 0.745139 Te\n0.666655 0.333329 0.264974 Te\n",
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"spacegroup": 156
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{
"id": "mp-1374245",
"created_at": "2022-09-04T14:42:58.994445Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n4.680233 4.511278 0.000000\n-4.680233 4.511278 0.000000\n0.000000 0.261620 6.481726\nCa Cu Ir O\n4 2 2 12\ndirect\n0.600687 0.399313 0.000000 Ca\n0.405749 0.594251 0.500000 Ca\n0.740133 0.888953 0.125385 Ca\n0.111047 0.259867 0.874615 Ca\n0.836382 0.163618 0.500000 Cu\n0.186653 0.813347 0.000000 Cu\n0.497519 0.999706 0.737975 Ir\n0.000294 0.502481 0.262025 Ir\n0.881446 0.210538 0.205129 O\n0.789462 0.118554 0.794871 O\n0.106885 0.787540 0.286753 O\n0.212460 0.893115 0.713247 O\n0.027183 0.386098 0.542764 O\n0.613902 0.972817 0.457236 O\n0.971020 0.608402 0.967972 O\n0.391598 0.028980 0.032028 O\n0.708645 0.573194 0.300608 O\n0.426806 0.291355 0.699392 O\n0.277331 0.434869 0.178423 O\n0.565131 0.722669 0.821577 O\n",
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"formula_full": "Ca4 Cu2 Ir2 O12",
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{
"id": "mp-1030750",
"created_at": "2022-09-04T14:42:58.994032Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.671574 -2.895250 0.000000\n1.671574 2.895250 0.000000\n0.000000 0.000000 38.028330\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333333 0.666667 0.331686 Te\n0.333333 0.666667 0.231951 Te\n0.333333 0.666667 0.093876 Mo\n0.333333 0.666667 0.469674 Mo\n0.666667 0.333333 0.281824 Mo\n0.666667 0.333333 0.657538 W\n0.333333 0.666667 0.701517 Se\n0.666667 0.333333 0.050119 Se\n0.666667 0.333333 0.137676 Se\n0.333333 0.666667 0.613539 Se\n0.666667 0.333333 0.429758 S\n0.666667 0.333333 0.509589 S\n",
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{
"id": "mp-1206561",
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"structure_string": "Rb2 Sc2 Br6\n1.0\n0.000000 0.000000 -6.214784\n-3.947243 -6.836826 0.000000\n-3.947243 6.836826 0.000000\nRb Sc Br\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Rb\n0.750000 0.333333 0.666667 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.750000 0.833410 0.166590 Br\n0.250000 0.166590 0.833410 Br\n0.750000 0.333179 0.166590 Br\n0.250000 0.666821 0.833410 Br\n0.750000 0.833410 0.666821 Br\n0.250000 0.166590 0.333179 Br\n",
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{
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{
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{
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"structure_string": "Zr6 Ga16 Os7\n1.0\n0.000000 6.230084 6.230084\n6.230084 0.000000 6.230084\n6.230084 6.230084 0.000000\nZr Ga Os\n6 16 7\ndirect\n0.718918 0.718918 0.281082 Zr\n0.281082 0.718918 0.281082 Zr\n0.718918 0.281082 0.281082 Zr\n0.281082 0.281082 0.718918 Zr\n0.718918 0.281082 0.718918 Zr\n0.281082 0.718918 0.718918 Zr\n0.876230 0.876230 0.371310 Ga\n0.876230 0.371310 0.876230 Ga\n0.371310 0.876230 0.876230 Ga\n0.876230 0.876230 0.876230 Ga\n0.123770 0.123770 0.628690 Ga\n0.123770 0.628690 0.123770 Ga\n0.628690 0.123770 0.123770 Ga\n0.123770 0.123770 0.123770 Ga\n0.654411 0.654411 0.036767 Ga\n0.654411 0.036767 0.654411 Ga\n0.036767 0.654411 0.654411 Ga\n0.654411 0.654411 0.654411 Ga\n0.345589 0.345589 0.963233 Ga\n0.345589 0.963233 0.345589 Ga\n0.963233 0.345589 0.345589 Ga\n0.345589 0.345589 0.345589 Ga\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
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{
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"created_at": "2022-09-04T14:42:59.622362Z",
"structure_string": "H80 C16 N48\n1.0\n8.504077 0.000000 0.000000\n0.000000 9.208205 0.000000\n0.000000 0.000000 16.852790\nH C N\n80 16 48\ndirect\n0.646580 0.603224 0.140274 H\n0.146580 0.896776 0.859726 H\n0.353420 0.103224 0.359726 H\n0.853420 0.396776 0.640274 H\n0.353420 0.396776 0.859726 H\n0.853420 0.103224 0.140274 H\n0.646580 0.896776 0.640274 H\n0.146580 0.603224 0.359726 H\n0.384345 0.695825 0.137718 H\n0.884345 0.804175 0.862282 H\n0.615655 0.195825 0.362282 H\n0.115655 0.304175 0.637718 H\n0.615655 0.304175 0.862282 H\n0.115655 0.195825 0.137718 H\n0.384345 0.804175 0.637718 H\n0.884345 0.695825 0.362282 H\n0.259764 0.620936 0.206013 H\n0.759764 0.879064 0.793987 H\n0.740236 0.120936 0.293987 H\n0.240236 0.379064 0.706013 H\n0.740236 0.379064 0.793987 H\n0.240236 0.120936 0.206013 H\n0.259764 0.879064 0.706013 H\n0.759764 0.620936 0.293987 H\n0.309736 0.427945 0.274974 H\n0.809736 0.072055 0.725026 H\n0.690264 0.927945 0.225026 H\n0.190264 0.572055 0.774974 H\n0.690264 0.572055 0.725026 H\n0.190264 0.927945 0.274974 H\n0.309736 0.072055 0.774974 H\n0.809736 0.427945 0.225026 H\n0.488510 0.333830 0.266368 H\n0.988510 0.166170 0.733632 H\n0.511490 0.833830 0.233632 H\n0.011490 0.666170 0.766368 H\n0.511490 0.666170 0.733632 H\n0.011490 0.833830 0.266368 H\n0.488510 0.166170 0.766368 H\n0.988510 0.333830 0.233632 H\n0.478916 0.283861 0.615263 H\n0.978916 0.216139 0.384737 H\n0.521084 0.783861 0.884737 H\n0.021084 0.716139 0.115263 H\n0.521084 0.716139 0.384737 H\n0.021084 0.783861 0.615263 H\n0.478916 0.216139 0.115263 H\n0.978916 0.283861 0.884737 H\n0.699013 0.141767 0.599591 H\n0.199013 0.358233 0.400409 H\n0.300987 0.641767 0.900409 H\n0.800987 0.858233 0.099591 H\n0.300987 0.858233 0.400409 H\n0.800987 0.641767 0.599591 H\n0.699013 0.358233 0.099591 H\n0.199013 0.141767 0.900409 H\n0.824443 0.184966 0.519717 H\n0.324443 0.315034 0.480283 H\n0.175557 0.684966 0.980283 H\n0.675557 0.815034 0.019717 H\n0.175557 0.815034 0.480283 H\n0.675557 0.684966 0.519717 H\n0.824443 0.315034 0.019717 H\n0.324443 0.184966 0.980283 H\n0.771677 0.368795 0.440204 H\n0.271677 0.131205 0.559796 H\n0.228323 0.868795 0.059796 H\n0.728323 0.631205 0.940204 H\n0.228323 0.631205 0.559796 H\n0.728323 0.868795 0.440204 H\n0.771677 0.131205 0.940204 H\n0.271677 0.368795 0.059796 H\n0.601650 0.468730 0.444124 H\n0.101650 0.031270 0.555876 H\n0.398350 0.968730 0.055876 H\n0.898350 0.531270 0.944124 H\n0.398350 0.531270 0.555876 H\n0.898350 0.968730 0.444124 H\n0.601650 0.031270 0.944124 H\n0.101650 0.468730 0.055876 H\n0.474080 0.519117 0.199930 C\n0.974080 0.980883 0.800070 C\n0.525920 0.019117 0.300070 C\n0.025920 0.480883 0.699930 C\n0.525920 0.480883 0.800070 C\n0.025920 0.019117 0.199930 C\n0.474080 0.980883 0.699930 C\n0.974080 0.519117 0.300070 C\n0.622916 0.306987 0.527819 C\n0.122916 0.193013 0.472181 C\n0.377084 0.806987 0.972181 C\n0.877084 0.693013 0.027819 C\n0.377084 0.693013 0.472181 C\n0.877084 0.806987 0.527819 C\n0.622916 0.193013 0.027819 C\n0.122916 0.306987 0.972181 C\n0.618629 0.512748 0.172964 N\n0.118629 0.987252 0.827036 N\n0.381371 0.012748 0.327036 N\n0.881371 0.487252 0.672964 N\n0.381371 0.487252 0.827036 N\n0.881371 0.012748 0.172964 N\n0.618629 0.987252 0.672964 N\n0.118629 0.512748 0.327036 N\n0.372900 0.635037 0.188128 N\n0.872900 0.864963 0.811872 N\n0.627100 0.135037 0.311872 N\n0.127100 0.364963 0.688128 N\n0.627100 0.364963 0.811872 N\n0.127100 0.135037 0.188128 N\n0.372900 0.864963 0.688128 N\n0.872900 0.635037 0.311872 N\n0.411996 0.408188 0.243691 N\n0.911996 0.091812 0.756309 N\n0.588004 0.908188 0.256309 N\n0.088004 0.591812 0.743691 N\n0.588004 0.591812 0.756309 N\n0.088004 0.908188 0.243691 N\n0.411996 0.091812 0.743691 N\n0.911996 0.408188 0.256309 N\n0.487434 0.336872 0.562093 N\n0.987434 0.163128 0.437907 N\n0.512566 0.836872 0.937907 N\n0.012566 0.663128 0.062093 N\n0.512566 0.663128 0.437907 N\n0.012566 0.836872 0.562093 N\n0.487434 0.163128 0.062093 N\n0.987434 0.336872 0.937907 N\n0.735095 0.216398 0.557761 N\n0.235095 0.283602 0.442239 N\n0.264905 0.716398 0.942239 N\n0.764905 0.783602 0.057761 N\n0.264905 0.783602 0.442239 N\n0.764905 0.716398 0.557761 N\n0.735095 0.283602 0.057761 N\n0.235095 0.216398 0.942239 N\n0.655926 0.369887 0.455165 N\n0.155926 0.130113 0.544835 N\n0.344074 0.869887 0.044835 N\n0.844074 0.630113 0.955165 N\n0.344074 0.630113 0.544835 N\n0.844074 0.869887 0.455165 N\n0.655926 0.130113 0.955165 N\n0.155926 0.369887 0.044835 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.1892297217778591,
"density_atomic": 0.1091160207666628,
"volume": 1319.6962186509186,
"volume_molar": 5.519025270246923,
"formula_full": "H80 C16 N48",
"formula_reduced": "H5CN3",
"formula_anonymous": "AB3C5",
"energy": -870.4657263199999,
"energy_per_atom": -6.044900877222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -853.13772632,
"band_gap": 4.4276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.662000Z",
"spacegroup": 61
},
{
"id": "mp-29245",
"created_at": "2022-09-04T14:43:00.389373Z",
"structure_string": "Cd4 P6 Br2\n1.0\n4.612501 4.110399 0.000000\n-4.612501 4.110399 0.000000\n0.000000 1.340132 7.534134\nCd P Br\n4 6 2\ndirect\n0.894499 0.598176 0.220663 Cd\n0.598176 0.894499 0.720663 Cd\n0.401824 0.105501 0.279338 Cd\n0.105501 0.401824 0.779338 Cd\n0.694984 0.305016 0.750000 P\n0.305016 0.694984 0.250000 P\n0.658524 0.567203 0.540114 P\n0.567203 0.658524 0.040114 P\n0.341476 0.432797 0.459886 P\n0.432797 0.341476 0.959886 P\n0.874188 0.125812 0.250000 Br\n0.125812 0.874188 0.750000 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"P",
"Br"
],
"chemical_system": "Br-Cd-P",
"density": 4.622674619002375,
"density_atomic": 0.042004658248212506,
"volume": 285.6826004651676,
"volume_molar": 14.336840272367338,
"formula_full": "Cd4 P6 Br2",
"formula_reduced": "Cd2P3Br",
"formula_anonymous": "AB2C3",
"energy": -44.16129142,
"energy_per_atom": -3.680107618333333,
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"band_gap": 1.1583,
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"is_magnetic": false,
"total_magnetization": 0.0003722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.732000Z",
"spacegroup": 15
}
]
}