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{
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{
"id": "mp-559961",
"created_at": "2022-09-04T14:40:52.009328Z",
"structure_string": "Tl8 Se4 O16\n1.0\n6.438870 0.000000 0.000000\n0.000000 8.098232 0.000000\n0.000000 0.000000 10.924216\nTl Se O\n8 4 16\ndirect\n0.475469 0.744454 0.288784 Tl\n0.975469 0.755546 0.711216 Tl\n0.971649 0.926444 0.081495 Tl\n0.024531 0.255546 0.788784 Tl\n0.528351 0.073556 0.581495 Tl\n0.524531 0.244454 0.211216 Tl\n0.028351 0.426444 0.418505 Tl\n0.471649 0.573556 0.918505 Tl\n0.989861 0.455044 0.083501 Se\n0.489861 0.044956 0.916499 Se\n0.010139 0.955044 0.416499 Se\n0.510139 0.544956 0.583501 Se\n0.427963 0.242687 0.945345 O\n0.302922 0.530186 0.677311 O\n0.452546 0.450710 0.449687 O\n0.697078 0.030186 0.822689 O\n0.214707 0.047941 0.350319 O\n0.047454 0.549290 0.949687 O\n0.072037 0.757313 0.445345 O\n0.547454 0.950710 0.050313 O\n0.197078 0.469814 0.177311 O\n0.802922 0.969814 0.322689 O\n0.285293 0.952059 0.850319 O\n0.927963 0.257313 0.054655 O\n0.714707 0.452059 0.649681 O\n0.572037 0.742687 0.554655 O\n0.952546 0.049290 0.550313 O\n0.785293 0.547941 0.149681 O\n",
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"formula_full": "Tl8 Se4 O16",
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},
{
"id": "mp-1232213",
"created_at": "2022-09-04T14:40:52.011368Z",
"structure_string": "Y2 Se4\n1.0\n-2.046406 2.852590 6.710047\n2.046406 -2.852590 6.710047\n2.046406 2.852590 -6.710047\nY Se\n2 4\ndirect\n0.849699 0.849699 0.000000 Y\n0.150301 0.150301 0.000000 Y\n0.706998 0.206998 0.500000 Se\n0.293002 0.793002 0.500000 Se\n0.788104 0.500000 0.288104 Se\n0.211896 0.500000 0.711896 Se\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Se-Y",
"density": 5.231822786301406,
"density_atomic": 0.03829433577727438,
"volume": 156.68113516570446,
"volume_molar": 15.725930840074305,
"formula_full": "Y2 Se4",
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"energy": -38.04815601,
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"updated_at": "2021-11-28T01:35:07.969000Z",
"spacegroup": 71
},
{
"id": "mp-1173852",
"created_at": "2022-09-04T14:40:52.013030Z",
"structure_string": "Na8 Ca12 Ta8 Ti12 O60\n1.0\n5.451753 0.000689 -0.005421\n-0.001257 5.546686 -0.000529\n0.004284 0.030252 39.056948\nNa Ca Ta Ti O\n8 12 8 12 60\ndirect\n0.005431 0.973756 0.347145 Na\n0.004178 0.973967 0.550136 Na\n0.003973 0.974070 0.750338 Na\n0.003450 0.976760 0.951064 Na\n0.497939 0.478683 0.148181 Na\n0.496494 0.481613 0.550146 Na\n0.497088 0.481649 0.750394 Na\n0.496963 0.482588 0.951065 Na\n0.005786 0.958039 0.148132 Ca\n0.498096 0.465726 0.346891 Ca\n0.509021 0.542934 0.052484 Ca\n0.507087 0.540827 0.252052 Ca\n0.508705 0.538979 0.650275 Ca\n0.506554 0.537349 0.450099 Ca\n0.508645 0.539444 0.850612 Ca\n0.991232 0.048895 0.251967 Ca\n0.989866 0.047476 0.052025 Ca\n0.989739 0.052560 0.450274 Ca\n0.988953 0.051211 0.650280 Ca\n0.989923 0.050722 0.850579 Ca\n0.494658 0.004015 0.500194 Ta\n0.496235 0.005300 0.901563 Ta\n0.495062 0.004493 0.700873 Ta\n0.494319 0.010005 0.000770 Ta\n0.500105 0.007351 0.199477 Ta\n0.497002 0.001947 0.397700 Ta\n0.495061 0.008066 0.598742 Ta\n0.494969 0.008350 0.799421 Ta\n0.008094 0.514590 0.001494 Ti\n0.005496 0.514491 0.101525 Ti\n0.008145 0.504687 0.200010 Ti\n0.000385 0.518243 0.301298 Ti\n0.003678 0.511115 0.400791 Ti\n0.996920 0.510004 0.503502 Ti\n0.008890 0.513732 0.601738 Ti\n0.997480 0.509935 0.703974 Ti\n0.009041 0.513937 0.802008 Ti\n0.999178 0.510868 0.903890 Ti\n0.497427 0.018644 0.100579 Ti\n0.494346 0.011903 0.299414 Ti\n0.075138 0.478693 0.049921 O\n0.074028 0.478306 0.248899 O\n0.077470 0.477768 0.447500 O\n0.077382 0.478846 0.648215 O\n0.076325 0.478792 0.848640 O\n0.209411 0.202594 0.392193 O\n0.204176 0.201340 0.593475 O\n0.193356 0.194661 0.192887 O\n0.203036 0.200415 0.793900 O\n0.206641 0.199472 0.106433 O\n0.222275 0.210845 0.305961 O\n0.204713 0.203778 0.504921 O\n0.202842 0.201742 0.994583 O\n0.204648 0.203373 0.705201 O\n0.204447 0.202714 0.905418 O\n0.282068 0.710000 0.106768 O\n0.288687 0.705311 0.192852 O\n0.295057 0.703832 0.306089 O\n0.306670 0.693445 0.392025 O\n0.294832 0.702589 0.593414 O\n0.293848 0.701074 0.905630 O\n0.293616 0.702231 0.705543 O\n0.295186 0.701494 0.793813 O\n0.292972 0.702412 0.505241 O\n0.293328 0.701158 0.994450 O\n0.423875 0.975448 0.050560 O\n0.421744 0.977250 0.249868 O\n0.420751 0.976635 0.649596 O\n0.419906 0.976093 0.449096 O\n0.421858 0.976283 0.849959 O\n0.574658 0.015334 0.349234 O\n0.574832 0.016975 0.150053 O\n0.574788 0.014999 0.549455 O\n0.574077 0.014661 0.749713 O\n0.571845 0.013059 0.950376 O\n0.710002 0.282410 0.009773 O\n0.710522 0.275353 0.091208 O\n0.712423 0.280689 0.292049 O\n0.702272 0.289040 0.209615 O\n0.710390 0.280838 0.609097 O\n0.708831 0.286579 0.407737 O\n0.712682 0.279698 0.489746 O\n0.712562 0.280045 0.690191 O\n0.709744 0.281353 0.809311 O\n0.712656 0.279766 0.890571 O\n0.787386 0.780702 0.092629 O\n0.788884 0.780334 0.009461 O\n0.786143 0.780298 0.690360 O\n0.791378 0.790510 0.207800 O\n0.787019 0.778380 0.290666 O\n0.785585 0.780066 0.490054 O\n0.794226 0.786116 0.408913 O\n0.787064 0.781222 0.608877 O\n0.786747 0.779756 0.890737 O\n0.787774 0.781229 0.809072 O\n0.934535 0.515224 0.150206 O\n0.929785 0.515254 0.349222 O\n0.933949 0.514392 0.548877 O\n0.934799 0.514319 0.749128 O\n0.936536 0.513883 0.949712 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-Na-O-Ta-Ti",
"density": 5.127356498999149,
"density_atomic": 0.08467044695207332,
"volume": 1181.0496294722973,
"volume_molar": 7.11244711322802,
"formula_full": "Na8 Ca12 Ta8 Ti12 O60",
"formula_reduced": "Na2Ca3Ta2Ti3O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -856.4541484300001,
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"updated_at": "2021-11-28T01:35:20.753000Z",
"spacegroup": 1
},
{
"id": "mp-1186689",
"created_at": "2022-09-04T14:40:52.041682Z",
"structure_string": "Pr2 Mg1 Al1\n1.0\n0.000000 3.823671 3.823671\n3.823671 0.000000 3.823671\n3.823671 3.823671 0.000000\nPr Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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"density": 4.947144320151531,
"density_atomic": 0.03577572503531974,
"volume": 111.80765717678628,
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"formula_full": "Pr2 Mg1 Al1",
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"updated_at": "2021-11-28T01:35:12.407000Z",
"spacegroup": 225
},
{
"id": "mp-777773",
"created_at": "2022-09-04T14:40:52.054923Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.533398 0.000000 0.000000\n0.000000 7.734707 0.000000\n0.000000 0.010380 11.311704\nLa Ta N O\n4 8 4 20\ndirect\n0.796250 0.744336 0.035605 La\n0.295749 0.257462 0.455847 La\n0.203750 0.744336 0.535605 La\n0.704251 0.257462 0.955847 La\n0.292125 0.002640 0.142386 Ta\n0.289225 0.493670 0.148897 Ta\n0.784297 0.004874 0.357783 Ta\n0.795008 0.499136 0.354963 Ta\n0.707875 0.002640 0.642386 Ta\n0.710775 0.493670 0.648897 Ta\n0.204992 0.499136 0.854963 Ta\n0.215703 0.004874 0.857783 Ta\n0.122086 0.446372 0.290977 N\n0.701368 0.248063 0.355849 N\n0.877914 0.446372 0.790977 N\n0.298632 0.248063 0.855849 N\n0.024048 0.033757 0.024325 O\n0.025076 0.466917 0.026315 O\n0.399251 0.247223 0.122557 O\n0.205303 0.752505 0.142380 O\n0.619648 0.559182 0.209793 O\n0.615752 0.941419 0.211327 O\n0.119721 0.051334 0.286728 O\n0.899286 0.751479 0.379781 O\n0.516500 0.536881 0.476497 O\n0.518900 0.962750 0.477993 O\n0.975952 0.033757 0.524325 O\n0.974924 0.466917 0.526315 O\n0.600749 0.247223 0.622557 O\n0.794697 0.752505 0.642380 O\n0.380352 0.559182 0.709793 O\n0.384248 0.941419 0.711327 O\n0.880279 0.051334 0.786728 O\n0.100714 0.751479 0.879781 O\n0.483500 0.536881 0.976497 O\n0.481100 0.962750 0.977993 O\n",
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"density": 8.160557713775871,
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"formula_full": "La4 Ta8 N4 O20",
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"spacegroup": 7
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{
"id": "mp-1222064",
"created_at": "2022-09-04T14:40:52.057265Z",
"structure_string": "Mn8 Nb4 O18\n1.0\n2.699853 5.054707 0.000000\n-2.699853 5.054707 0.000000\n0.000000 0.638958 13.405619\nMn Nb O\n8 4 18\ndirect\n0.994716 0.996439 0.498951 Mn\n0.996439 0.994716 0.998951 Mn\n0.951852 0.962031 0.738302 Mn\n0.625858 0.611844 0.404580 Mn\n0.293258 0.292423 0.074036 Mn\n0.962031 0.951852 0.238302 Mn\n0.611844 0.625858 0.904580 Mn\n0.292423 0.293258 0.574036 Mn\n0.674092 0.662106 0.162256 Nb\n0.322864 0.341618 0.840343 Nb\n0.662106 0.674092 0.662256 Nb\n0.341618 0.322864 0.340343 Nb\n0.720014 0.970984 0.603819 O\n0.402939 0.652619 0.257633 O\n0.055705 0.322692 0.922790 O\n0.747392 0.174936 0.368795 O\n0.442225 0.822054 0.047322 O\n0.101443 0.484186 0.713535 O\n0.259367 0.572486 0.456407 O\n0.899375 0.273143 0.132522 O\n0.573745 0.939206 0.796661 O\n0.273143 0.899375 0.632522 O\n0.939206 0.573745 0.296661 O\n0.572486 0.259367 0.956407 O\n0.822054 0.442225 0.547322 O\n0.484186 0.101443 0.213535 O\n0.174936 0.747392 0.868795 O\n0.322692 0.055705 0.422790 O\n0.970984 0.720014 0.103819 O\n0.652619 0.402939 0.757633 O\n",
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"volume": 365.89204959861576,
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"formula_full": "Mn8 Nb4 O18",
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{
"id": "mp-1113313",
"created_at": "2022-09-04T14:40:52.061836Z",
"structure_string": "Na3 Tb1 Cl6\n1.0\n0.000000 5.328856 5.328856\n5.328856 0.000000 5.328856\n5.328856 5.328856 0.000000\nNa Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.753341 0.246659 0.246659 Cl\n0.246659 0.246659 0.753341 Cl\n0.246659 0.753341 0.753341 Cl\n0.246659 0.753341 0.246659 Cl\n0.753341 0.246659 0.753341 Cl\n0.753341 0.753341 0.246659 Cl\n",
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"formula_full": "Na3 Tb1 Cl6",
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"spacegroup": 225
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{
"id": "mp-867348",
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"structure_string": "Dy2 Mg2 Sn2\n1.0\n-2.200357 2.200357 7.958872\n2.200357 -2.200357 7.958872\n2.200357 2.200357 -7.958872\nDy Mg Sn\n2 2 2\ndirect\n0.666975 0.666975 0.000000 Dy\n0.333025 0.333025 0.000000 Dy\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.135729 0.135729 0.000000 Sn\n0.864271 0.864271 0.000000 Sn\n",
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{
"id": "mp-1222780",
"created_at": "2022-09-04T14:40:52.077539Z",
"structure_string": "La3 Y3\n1.0\n17.758974 -1.843385 0.000000\n17.758974 1.843385 0.000000\n17.567630 0.000000 3.187097\nLa Y\n3 3\ndirect\n0.001529 0.001529 0.001529 La\n0.499726 0.499726 0.499726 La\n0.610653 0.610653 0.610653 La\n0.110135 0.110135 0.110135 Y\n0.887703 0.887703 0.887703 Y\n0.390254 0.390254 0.390254 Y\n",
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{
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{
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{
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}
]
}