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{
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"results": [
{
"id": "mp-1025799",
"created_at": "2022-09-04T14:46:42.016680Z",
"structure_string": "Mo3 Se6\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 33.177135\nMo Se\n3 6\ndirect\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.767137 Mo\n0.333333 0.666667 0.232863 Mo\n0.333333 0.666667 0.050415 Se\n0.666667 0.333333 0.817552 Se\n0.666667 0.333333 0.283277 Se\n0.333333 0.666667 0.949585 Se\n0.666667 0.333333 0.716723 Se\n0.666667 0.333333 0.182448 Se\n",
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{
"id": "mp-18196",
"created_at": "2022-09-04T14:40:35.727918Z",
"structure_string": "Ba4 Tm8 Te16\n1.0\n4.450430 0.000000 0.000000\n0.000000 13.745303 0.000000\n0.000000 0.000000 16.175444\nBa Tm Te\n4 8 16\ndirect\n0.750000 0.261564 0.830040 Ba\n0.250000 0.738436 0.169960 Ba\n0.750000 0.761564 0.669960 Ba\n0.250000 0.238436 0.330040 Ba\n0.250000 0.080905 0.596436 Tm\n0.750000 0.919095 0.403564 Tm\n0.250000 0.580905 0.903564 Tm\n0.750000 0.419095 0.096436 Tm\n0.750000 0.941856 0.890019 Tm\n0.250000 0.058144 0.109981 Tm\n0.750000 0.441856 0.609981 Tm\n0.250000 0.558144 0.390019 Tm\n0.250000 0.472046 0.215694 Te\n0.750000 0.527954 0.784306 Te\n0.250000 0.972046 0.284306 Te\n0.750000 0.027954 0.715694 Te\n0.250000 0.374295 0.971842 Te\n0.750000 0.625705 0.028158 Te\n0.250000 0.874295 0.528158 Te\n0.750000 0.125705 0.471842 Te\n0.250000 0.295704 0.657866 Te\n0.750000 0.704296 0.342134 Te\n0.250000 0.795704 0.842134 Te\n0.750000 0.204296 0.157866 Te\n0.750000 0.410344 0.424633 Te\n0.250000 0.589656 0.575367 Te\n0.750000 0.910344 0.075367 Te\n0.250000 0.089656 0.924633 Te\n",
"nsites": 28,
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"elements": [
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"formula_full": "Ba4 Tm8 Te16",
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"updated_at": "2021-11-28T01:35:05.180000Z",
"spacegroup": 62
},
{
"id": "mp-28128",
"created_at": "2022-09-04T14:42:47.007811Z",
"structure_string": "S8 Cl16\n1.0\n5.181333 0.000000 0.000000\n0.000000 9.730728 0.000000\n0.000000 0.000000 16.824014\nS Cl\n8 16\ndirect\n0.214165 0.300981 0.306588 S\n0.714165 0.199019 0.693412 S\n0.785835 0.800981 0.193412 S\n0.285835 0.699019 0.806588 S\n0.585050 0.289738 0.152236 S\n0.085050 0.210262 0.847764 S\n0.414950 0.789738 0.347764 S\n0.914950 0.710262 0.652236 S\n0.034277 0.276803 0.414677 Cl\n0.534277 0.223197 0.585323 Cl\n0.965723 0.776803 0.085323 Cl\n0.465723 0.723197 0.914677 Cl\n0.061684 0.479369 0.264989 Cl\n0.561684 0.020631 0.735011 Cl\n0.938316 0.979369 0.235011 Cl\n0.438316 0.520631 0.764989 Cl\n0.496104 0.465077 0.093640 Cl\n0.996104 0.034923 0.906360 Cl\n0.503896 0.965077 0.406360 Cl\n0.003896 0.534923 0.593640 Cl\n0.429664 0.140272 0.084052 Cl\n0.929664 0.359728 0.915948 Cl\n0.570336 0.640272 0.415948 Cl\n0.070336 0.859728 0.584052 Cl\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cl-S",
"density": 1.6126404751647483,
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"volume": 848.2355285515226,
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"formula_full": "S8 Cl16",
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"spacegroup": 19
},
{
"id": "mp-653559",
"created_at": "2022-09-04T14:43:15.883885Z",
"structure_string": "P16 Se12 I8\n1.0\n7.239276 0.000000 0.000000\n0.000000 10.516021 0.000000\n0.000000 0.000000 16.713714\nP Se I\n16 12 8\ndirect\n0.949865 0.025794 0.649287 P\n0.449865 0.474206 0.149287 P\n0.550135 0.525794 0.850713 P\n0.181048 0.867802 0.250000 P\n0.050135 0.974206 0.149287 P\n0.746441 0.755374 0.250000 P\n0.253559 0.244626 0.750000 P\n0.318952 0.367802 0.250000 P\n0.449865 0.474206 0.350713 P\n0.753559 0.255374 0.250000 P\n0.818952 0.132198 0.750000 P\n0.050135 0.974206 0.350713 P\n0.550135 0.525794 0.649287 P\n0.246441 0.744626 0.750000 P\n0.949865 0.025794 0.850713 P\n0.681048 0.632198 0.750000 P\n0.256689 0.609463 0.857461 Se\n0.743311 0.390537 0.357461 Se\n0.536384 0.823963 0.750000 Se\n0.463616 0.176037 0.250000 Se\n0.243311 0.109463 0.857461 Se\n0.963616 0.323963 0.750000 Se\n0.756689 0.890537 0.142539 Se\n0.256689 0.609463 0.642539 Se\n0.243311 0.109463 0.642539 Se\n0.036384 0.676037 0.250000 Se\n0.743311 0.390537 0.142539 Se\n0.756689 0.890537 0.357461 Se\n0.281676 0.355827 0.457956 I\n0.781676 0.144173 0.542044 I\n0.718324 0.644173 0.957956 I\n0.281676 0.355827 0.042044 I\n0.218324 0.855827 0.042044 I\n0.781676 0.144173 0.957956 I\n0.718324 0.644173 0.542044 I\n0.218324 0.855827 0.457956 I\n",
"nsites": 36,
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"elements": [
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"chemical_system": "I-P-Se",
"density": 3.208269069689074,
"density_atomic": 0.028293257692663467,
"volume": 1272.38794454323,
"volume_molar": 21.284720287128906,
"formula_full": "P16 Se12 I8",
"formula_reduced": "P4Se3I2",
"formula_anonymous": "A2B3C4",
"energy": -151.74415344,
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"updated_at": "2021-11-28T01:36:07.209000Z",
"spacegroup": 62
},
{
"id": "mp-1113554",
"created_at": "2022-09-04T14:42:08.743945Z",
"structure_string": "Cs2 In1 Ag1 Br6\n1.0\n0.000000 5.611998 5.611998\n5.611998 0.000000 5.611998\n5.611998 5.611998 0.000000\nCs In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.755995 0.244005 0.244005 Br\n0.244005 0.244005 0.755995 Br\n0.244005 0.755995 0.755995 Br\n0.244005 0.755995 0.244005 Br\n0.755995 0.244005 0.755995 Br\n0.755995 0.755995 0.244005 Br\n",
"nsites": 10,
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"density": 4.54680718945434,
"density_atomic": 0.02828899256916531,
"volume": 353.49438392160664,
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"formula_full": "Cs2 In1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -31.96848984,
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{
"id": "mp-1013549",
"created_at": "2022-09-04T14:48:31.566424Z",
"structure_string": "Ba3 Bi1 N1\n1.0\n5.612110 0.000000 0.000000\n0.000000 5.612110 0.000000\n0.000000 0.000000 5.612110\nBa Bi N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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{
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"created_at": "2022-09-04T14:39:08.229252Z",
"structure_string": "Er6 I7\n1.0\n1.975361 11.039651 0.000000\n-1.975361 11.039651 0.000000\n0.000000 6.669733 10.538372\nEr I\n6 7\ndirect\n0.132302 0.132302 0.446821 Er\n0.312287 0.312287 0.375941 Er\n0.763355 0.763355 0.194085 Er\n0.687713 0.687713 0.624059 Er\n0.236645 0.236645 0.805915 Er\n0.867698 0.867698 0.553179 Er\n0.613261 0.613261 0.931962 I\n0.165473 0.165473 0.165464 I\n0.834527 0.834527 0.834536 I\n0.386739 0.386739 0.068038 I\n0.053485 0.053485 0.729839 I\n0.500000 0.500000 0.500000 I\n0.946515 0.946515 0.270161 I\n",
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{
"id": "mp-33218",
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"structure_string": "Cu1 I4\n1.0\n-2.803273 2.803273 5.624341\n2.803273 -2.803273 5.624341\n2.803273 2.803273 -5.624341\nCu I\n1 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.391777 0.391777 0.524284 I\n0.867493 0.867493 0.475716 I\n0.132507 0.608223 0.000000 I\n0.608223 0.132507 0.000000 I\n",
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{
"id": "mp-28049",
"created_at": "2022-09-04T14:40:15.866835Z",
"structure_string": "Ba4 Br4 Cl4\n1.0\n5.062409 0.000000 0.000000\n0.000000 8.148126 0.000000\n0.000000 0.000000 10.286327\nBa Br Cl\n4 4 4\ndirect\n0.250000 0.228260 0.906743 Ba\n0.750000 0.771740 0.093257 Ba\n0.250000 0.728260 0.593257 Ba\n0.750000 0.271740 0.406743 Ba\n0.750000 0.361521 0.091993 Br\n0.250000 0.638479 0.908007 Br\n0.750000 0.861521 0.408007 Br\n0.250000 0.138479 0.591993 Br\n0.250000 0.996914 0.147543 Cl\n0.750000 0.003086 0.852457 Cl\n0.250000 0.496914 0.352457 Cl\n0.750000 0.503086 0.647543 Cl\n",
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"elements": [
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"volume": 424.302208295334,
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"formula_full": "Ba4 Br4 Cl4",
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"formula_anonymous": "ABC",
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{
"id": "mp-619206",
"created_at": "2022-09-04T14:42:01.489618Z",
"structure_string": "Sr2 Ca4 In4 Ge2\n1.0\n2.446506 -6.116846 0.000000\n2.446506 6.116846 0.000000\n0.000000 0.000000 14.177819\nSr Ca In Ge\n2 4 4 2\ndirect\n0.339250 0.660750 0.250000 Sr\n0.660750 0.339250 0.750000 Sr\n0.629569 0.370431 0.404866 Ca\n0.629569 0.370431 0.095134 Ca\n0.370431 0.629569 0.595134 Ca\n0.370431 0.629569 0.904866 Ca\n0.084844 0.915156 0.580611 In\n0.915156 0.084844 0.419389 In\n0.915156 0.084844 0.080611 In\n0.084844 0.915156 0.919389 In\n0.059247 0.940753 0.250000 Ge\n0.940753 0.059247 0.750000 Ge\n",
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"volume": 424.3392995848357,
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{
"id": "mp-1110875",
"created_at": "2022-09-04T14:46:08.649537Z",
"structure_string": "K3 Y1 Cl6\n1.0\n0.000000 5.612745 5.612745\n5.612745 0.000000 5.612745\n5.612745 5.612745 0.000000\nK Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.765423 0.234577 0.234577 Cl\n0.234577 0.234577 0.765423 Cl\n0.234577 0.765423 0.765423 Cl\n0.234577 0.765423 0.234577 Cl\n0.765423 0.234577 0.765423 Cl\n0.765423 0.765423 0.234577 Cl\n",
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{
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"density_atomic": 0.028277674087491128,
"volume": 141.45434973272552,
"volume_molar": 21.296450130118536,
"formula_full": "Pr1 Nd3",
"formula_reduced": "PrNd3",
"formula_anonymous": "AB3",
"energy": -19.03066633,
"energy_per_atom": -4.7576665825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.03066633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.666000Z",
"spacegroup": 139
}
]
}