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{
"id": "mp-1042098",
"created_at": "2022-09-04T14:41:53.089912Z",
"structure_string": "Ti2 S4\n1.0\n-2.914031 2.914031 5.025474\n2.914031 -2.914031 5.025474\n2.914031 2.914031 -5.025474\nTi S\n2 4\ndirect\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.875000 0.916279 0.541279 S\n0.083721 0.625000 0.958721 S\n0.375000 0.333721 0.458721 S\n0.666279 0.125000 0.041279 S\n",
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{
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"structure_string": "Ga12 Ag2 Te19\n1.0\n10.454942 0.000000 0.000000\n0.079930 10.502036 0.000000\n0.042842 0.160763 10.516833\nGa Ag Te\n12 2 19\ndirect\n0.991141 0.667957 0.922237 Ga\n0.386286 0.592423 0.968607 Ga\n0.675001 0.840668 0.873179 Ga\n0.036886 0.402881 0.620321 Ga\n0.808990 0.122493 0.600167 Ga\n0.905878 0.748774 0.591333 Ga\n0.581912 0.833617 0.503329 Ga\n0.502824 0.169359 0.419765 Ga\n0.125168 0.159144 0.328391 Ga\n0.402671 0.881403 0.184697 Ga\n0.412264 0.252974 0.090308 Ga\n0.077436 0.328046 0.010473 Ga\n0.241155 0.695919 0.418497 Ag\n0.918087 0.002940 0.074148 Ag\n0.249177 0.175651 0.920464 Te\n0.415546 0.836535 0.924264 Te\n0.751764 0.077732 0.842602 Te\n0.913351 0.432697 0.834741 Te\n0.083827 0.819290 0.748501 Te\n0.676220 0.670160 0.684439 Te\n0.416762 0.000445 0.583945 Te\n0.076586 0.160139 0.585877 Te\n0.686311 0.316914 0.497310 Te\n0.010461 0.569275 0.440799 Te\n0.814592 0.929888 0.431488 Te\n0.317471 0.325912 0.321422 Te\n0.490311 0.683043 0.324181 Te\n0.159281 0.919744 0.251179 Te\n0.925793 0.243922 0.193823 Te\n0.571105 0.070936 0.186376 Te\n0.165663 0.563994 0.085385 Te\n0.808528 0.754597 0.072791 Te\n0.563352 0.430427 0.989361 Te\n",
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"formula_full": "Ga12 Ag2 Te19",
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"spacegroup": 1
},
{
"id": "mp-28523",
"created_at": "2022-09-04T14:41:53.138567Z",
"structure_string": "Li4 Ta6 N10\n1.0\n2.113054 4.933099 0.000000\n-2.113054 4.933099 0.000000\n0.000000 0.161447 9.689852\nLi Ta N\n4 6 10\ndirect\n0.646695 0.646695 0.451646 Li\n0.456285 0.456285 0.847033 Li\n0.543715 0.543715 0.152967 Li\n0.353305 0.353305 0.548354 Li\n0.054901 0.054901 0.643735 Ta\n0.945099 0.945099 0.356265 Ta\n0.762580 0.762580 0.744109 Ta\n0.237420 0.237420 0.255891 Ta\n0.143249 0.143249 0.952508 Ta\n0.856751 0.856751 0.047492 Ta\n0.567457 0.567457 0.655971 N\n0.432543 0.432543 0.344029 N\n0.860827 0.860827 0.553336 N\n0.046355 0.046355 0.152793 N\n0.953645 0.953645 0.847207 N\n0.139173 0.139173 0.446664 N\n0.346068 0.346068 0.049457 N\n0.653932 0.653932 0.950543 N\n0.749458 0.749458 0.250505 N\n0.250542 0.250542 0.749495 N\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.09900392881086473,
"volume": 202.0121851750715,
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"formula_full": "Li4 Ta6 N10",
"formula_reduced": "Li2Ta3N5",
"formula_anonymous": "A2B3C5",
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"spacegroup": 12
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{
"id": "mp-900",
"created_at": "2022-09-04T14:41:53.067196Z",
"structure_string": "Rh2 Se2\n1.0\n1.884597 -3.264217 0.000000\n1.884597 3.264217 0.000000\n0.000000 0.000000 5.669942\nRh Se\n2 2\ndirect\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.666667 0.333333 0.750000 Se\n0.333333 0.666667 0.250000 Se\n",
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"elements": [
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"density": 8.658113691953394,
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"volume": 69.75994503223205,
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"formula_full": "Rh2 Se2",
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"spacegroup": 194
},
{
"id": "mp-1228367",
"created_at": "2022-09-04T14:41:53.079507Z",
"structure_string": "Ba2 I1 Br1 F2\n1.0\n4.623364 0.000000 0.000000\n0.000000 4.623364 0.000000\n0.000000 0.000000 7.991386\nBa I Br F\n2 1 1 2\ndirect\n0.500000 0.500000 0.827396 Ba\n0.000000 0.000000 0.185191 Ba\n0.000000 0.000000 0.641387 I\n0.500000 0.500000 0.340098 Br\n0.500000 0.000000 0.002964 F\n0.000000 0.500000 0.002964 F\n",
"nsites": 6,
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"elements": [
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"density": 5.04966213536468,
"density_atomic": 0.03512472784107229,
"volume": 170.81982890082463,
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"formula_full": "Ba2 I1 Br1 F2",
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"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:35:35.832000Z",
"spacegroup": 99
},
{
"id": "mp-867263",
"created_at": "2022-09-04T14:41:53.079461Z",
"structure_string": "Sc1 Cd1 Hg2\n1.0\n0.000000 3.519166 3.519166\n3.519166 0.000000 3.519166\n3.519166 3.519166 0.000000\nSc Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 10.640437806043272,
"density_atomic": 0.04588922639190043,
"volume": 87.16642912738251,
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"formula_full": "Sc1 Cd1 Hg2",
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{
"id": "mp-1214448",
"created_at": "2022-09-04T14:41:53.081084Z",
"structure_string": "Ba8 Sc3 Pt4 O18\n1.0\n8.277183 0.000000 0.000000\n0.000000 8.277183 0.000000\n0.000000 0.000000 8.277183\nBa Sc Pt O\n8 3 4 18\ndirect\n0.238574 0.238574 0.238574 Ba\n0.761426 0.761426 0.761426 Ba\n0.761426 0.761426 0.238574 Ba\n0.761426 0.238574 0.761426 Ba\n0.238574 0.238574 0.761426 Ba\n0.238574 0.761426 0.238574 Ba\n0.238574 0.761426 0.761426 Ba\n0.761426 0.238574 0.238574 Ba\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.254641 0.500000 0.000000 O\n0.745359 0.500000 0.000000 O\n0.000000 0.254641 0.500000 O\n0.500000 0.254641 0.000000 O\n0.000000 0.745359 0.500000 O\n0.500000 0.745359 0.000000 O\n0.500000 0.000000 0.254641 O\n0.254641 0.000000 0.500000 O\n0.500000 0.000000 0.745359 O\n0.745359 0.000000 0.500000 O\n0.000000 0.500000 0.254641 O\n0.000000 0.500000 0.745359 O\n0.245478 0.000000 0.000000 O\n0.754522 0.000000 0.000000 O\n0.000000 0.245478 0.000000 O\n0.000000 0.754522 0.000000 O\n0.000000 0.000000 0.245478 O\n0.000000 0.000000 0.754522 O\n",
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"volume": 567.0843620567927,
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"formula_full": "Ba8 Sc3 Pt4 O18",
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{
"id": "mp-1197546",
"created_at": "2022-09-04T14:41:53.144822Z",
"structure_string": "Ca4 Cu4 As4 O20\n1.0\n5.693418 0.000000 0.000000\n0.000000 7.548846 0.000000\n0.000000 0.000000 9.686539\nCa Cu As O\n4 4 4 20\ndirect\n0.481618 0.667365 0.326491 Ca\n0.018382 0.332635 0.826491 Ca\n0.518382 0.167365 0.173509 Ca\n0.981618 0.832635 0.673509 Ca\n0.749354 0.748464 0.998466 Cu\n0.750646 0.251536 0.498466 Cu\n0.250646 0.248464 0.501534 Cu\n0.249354 0.751536 0.001534 Cu\n0.980026 0.407462 0.169400 As\n0.519974 0.592538 0.669400 As\n0.019974 0.907462 0.330600 As\n0.480026 0.092538 0.830600 As\n0.000655 0.589775 0.045994 O\n0.499345 0.410225 0.545994 O\n0.999345 0.089775 0.454006 O\n0.500655 0.910225 0.954006 O\n0.908581 0.238779 0.061153 O\n0.591419 0.761221 0.561153 O\n0.091419 0.738779 0.438847 O\n0.408581 0.261221 0.938847 O\n0.245780 0.396331 0.248544 O\n0.254220 0.603669 0.748544 O\n0.754220 0.896331 0.251456 O\n0.745780 0.103669 0.751456 O\n0.749222 0.431787 0.279347 O\n0.750778 0.568213 0.779347 O\n0.250778 0.931787 0.220653 O\n0.249222 0.068213 0.720653 O\n0.499132 0.633298 0.077186 O\n0.000868 0.366702 0.577186 O\n0.500868 0.133298 0.422814 O\n0.999132 0.866702 0.922814 O\n",
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{
"id": "mp-867854",
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"structure_string": "Ca2 Zn1 Rh1\n1.0\n0.000000 3.542310 3.542310\n3.542310 0.000000 3.542310\n3.542310 3.542310 0.000000\nCa Zn Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:41:53.473145Z",
"structure_string": "Ag1 Pd1\n1.0\n1.429520 -2.476001 0.000000\n1.429520 2.476001 0.000000\n0.000000 0.000000 4.700114\nAg Pd\n1 1\ndirect\n0.000000 0.000000 0.500000 Ag\n0.666667 0.333333 0.000000 Pd\n",
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{
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"structure_string": "Nd2 Te4 Se2\n1.0\n2.150497 -13.247937 0.000000\n2.150497 13.247937 0.000000\n0.000000 0.000000 4.311383\nNd Te Se\n2 4 2\ndirect\n0.180229 0.819771 0.250000 Nd\n0.819771 0.180229 0.750000 Nd\n0.419973 0.580027 0.750000 Te\n0.580027 0.419973 0.250000 Te\n0.919973 0.080027 0.250000 Te\n0.080027 0.919973 0.750000 Te\n0.293848 0.706152 0.250000 Se\n0.706152 0.293848 0.750000 Se\n",
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{
"id": "mp-555030",
"created_at": "2022-09-04T14:41:53.111963Z",
"structure_string": "Na4 Y4 P16 O48\n1.0\n13.204843 0.000000 0.000000\n0.000000 7.269314 0.000000\n0.000000 7.191910 9.826042\nNa Y P O\n4 4 16 48\ndirect\n0.221996 0.937616 0.061629 Na\n0.721996 0.062384 0.438371 Na\n0.278004 0.937616 0.561629 Na\n0.778004 0.062384 0.938371 Na\n0.279680 0.535093 0.477255 Y\n0.779680 0.464907 0.022745 Y\n0.720320 0.464907 0.522745 Y\n0.220320 0.535093 0.977255 Y\n0.102946 0.005925 0.244581 P\n0.092241 0.563617 0.703374 P\n0.907759 0.436383 0.296626 P\n0.592241 0.436383 0.796626 P\n0.372368 0.344572 0.802485 P\n0.614742 0.888404 0.736767 P\n0.602946 0.994075 0.255419 P\n0.407759 0.563617 0.203374 P\n0.385258 0.111596 0.263233 P\n0.397054 0.005925 0.744581 P\n0.627632 0.655428 0.197515 P\n0.872368 0.655428 0.697515 P\n0.114742 0.111596 0.763233 P\n0.897054 0.994075 0.755419 P\n0.127632 0.344572 0.302485 P\n0.885258 0.888404 0.236767 P\n0.351636 0.899159 0.396462 O\n0.312791 0.221987 0.146364 O\n0.111568 0.192536 0.094403 O\n0.113229 0.626973 0.798359 O\n0.687209 0.778013 0.853636 O\n0.833305 0.203825 0.701261 O\n0.020138 0.355381 0.361048 O\n0.837204 0.347884 0.414573 O\n0.791364 0.670240 0.606097 O\n0.366065 0.522520 0.651593 O\n0.581223 0.710865 0.704803 O\n0.125488 0.093825 0.336147 O\n0.987727 0.926758 0.290471 O\n0.633935 0.477480 0.348407 O\n0.648364 0.100841 0.603538 O\n0.851636 0.100841 0.103538 O\n0.479862 0.355381 0.861048 O\n0.187209 0.221987 0.646364 O\n0.388432 0.192536 0.594403 O\n0.133935 0.522520 0.151593 O\n0.418777 0.289135 0.295197 O\n0.520138 0.644619 0.138952 O\n0.337204 0.652116 0.085427 O\n0.662796 0.347884 0.914573 O\n0.162796 0.652116 0.585427 O\n0.386771 0.626973 0.298359 O\n0.148364 0.899159 0.896462 O\n0.812791 0.778013 0.353636 O\n0.886771 0.373027 0.201641 O\n0.291364 0.329760 0.893903 O\n0.611568 0.807464 0.405597 O\n0.888432 0.807464 0.905597 O\n0.625488 0.906175 0.163853 O\n0.012273 0.073242 0.709529 O\n0.866065 0.477480 0.848407 O\n0.613229 0.373027 0.701641 O\n0.333305 0.796175 0.798739 O\n0.374512 0.093825 0.836147 O\n0.208636 0.329760 0.393903 O\n0.874512 0.906175 0.663853 O\n0.081223 0.289135 0.795197 O\n0.708636 0.670240 0.106097 O\n0.512273 0.926758 0.790471 O\n0.666695 0.203825 0.201261 O\n0.487727 0.073242 0.209529 O\n0.979862 0.644619 0.638952 O\n0.918777 0.710865 0.204803 O\n0.166695 0.796175 0.298739 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Y",
"P",
"O"
],
"chemical_system": "Na-O-P-Y",
"density": 3.012505150780225,
"density_atomic": 0.07633561512725155,
"volume": 943.2032463480634,
"volume_molar": 7.889031548329157,
"formula_full": "Na4 Y4 P16 O48",
"formula_reduced": "NaY(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -564.17783642,
"energy_per_atom": -7.83580328361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.20183642,
"band_gap": 5.8308,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.421000Z",
"spacegroup": 14
}
]
}