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{
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{
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{
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"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679980 -2.909810 0.000000\n1.679980 2.909810 0.000000\n0.000000 0.000000 38.441018\nTe Mo W S\n4 2 2 4\ndirect\n0.000000 0.000000 0.706576 Te\n0.333333 0.666667 0.420219 Te\n0.333333 0.666667 0.518949 Te\n0.000000 0.000000 0.608626 Te\n0.000000 0.000000 0.093928 Mo\n0.333333 0.666667 0.657629 Mo\n0.000000 0.000000 0.469605 W\n0.333333 0.666667 0.281803 W\n0.000000 0.000000 0.321244 S\n0.333333 0.666667 0.054500 S\n0.333333 0.666667 0.133345 S\n0.000000 0.000000 0.242324 S\n",
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{
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"structure_string": "Ba7 Ca2 Mn3 Cr2 O20\n1.0\n5.821266 0.003624 16.707251\n2.830272 5.086916 16.707251\n0.006158 0.003624 17.692353\nBa Ca Mn Cr O\n7 2 3 2 20\ndirect\n0.611867 0.611867 0.611867 Ba\n0.145939 0.145939 0.145939 Ba\n0.388133 0.388133 0.388133 Ba\n0.226349 0.226349 0.226349 Ba\n0.773651 0.773651 0.773651 Ba\n0.854061 0.854061 0.854061 Ba\n0.000000 0.000000 0.000000 Ba\n0.925352 0.925352 0.925352 Ca\n0.074648 0.074648 0.074648 Ca\n0.549451 0.549451 0.549451 Mn\n0.450549 0.450549 0.450549 Mn\n0.500000 0.500000 0.500000 Mn\n0.697307 0.697307 0.697307 Cr\n0.302693 0.302693 0.302693 Cr\n0.278139 0.278139 0.736377 O\n0.815415 0.377279 0.377279 O\n0.867582 0.391849 0.867582 O\n0.664962 0.664962 0.664962 O\n0.335038 0.335038 0.335038 O\n0.377279 0.815415 0.377279 O\n0.132418 0.132418 0.608151 O\n0.867582 0.867582 0.391849 O\n0.721861 0.263623 0.721861 O\n0.263623 0.721861 0.721861 O\n0.278139 0.736377 0.278139 O\n0.391849 0.867582 0.867582 O\n0.721861 0.721861 0.263623 O\n0.622721 0.184585 0.622721 O\n0.184585 0.622721 0.622721 O\n0.132418 0.608151 0.132418 O\n0.608151 0.132418 0.132418 O\n0.622721 0.622721 0.184585 O\n0.377279 0.377279 0.815415 O\n0.736377 0.278139 0.278139 O\n",
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"density": 5.175800804999688,
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"formula_full": "Ba7 Ca2 Mn3 Cr2 O20",
"formula_reduced": "Ba7Ca2Mn3Cr2O20",
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{
"id": "mp-1096408",
"created_at": "2022-09-04T14:40:04.972645Z",
"structure_string": "Li2 Mg1 Ga1\n1.0\n-5.654088 5.769143 7.853717\n5.654088 -5.769143 7.853717\n5.654088 5.769143 -7.853717\nLi Mg Ga\n2 1 1\ndirect\n0.262825 0.000000 0.262825 Li\n0.737175 0.000000 0.737175 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ga\n",
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"formula_full": "Li2 Mg1 Ga1",
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{
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"structure_string": "Zr6 Al16 Co7\n1.0\n-6.020577 -6.020577 0.000000\n-6.020577 0.000000 -6.020577\n0.000000 -6.020577 -6.020577\nZr Al Co\n6 16 7\ndirect\n0.695235 0.304765 0.304765 Zr\n0.695235 0.304765 0.695235 Zr\n0.695235 0.695235 0.304765 Zr\n0.304765 0.695235 0.695235 Zr\n0.304765 0.695235 0.304765 Zr\n0.304765 0.304765 0.695235 Zr\n0.644450 0.118517 0.118517 Al\n0.118517 0.644450 0.118517 Al\n0.118517 0.118517 0.644450 Al\n0.118517 0.118517 0.118517 Al\n0.355550 0.881483 0.881483 Al\n0.881483 0.355550 0.881483 Al\n0.881483 0.881483 0.355550 Al\n0.881483 0.881483 0.881483 Al\n0.995700 0.334767 0.334767 Al\n0.334767 0.995700 0.334767 Al\n0.334767 0.334767 0.995700 Al\n0.334767 0.334767 0.334767 Al\n0.004300 0.665233 0.665233 Al\n0.665233 0.004300 0.665233 Al\n0.665233 0.665233 0.004300 Al\n0.665233 0.665233 0.665233 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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{
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{
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"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654336 -2.865394 0.000000\n1.654336 2.865394 0.000000\n0.000000 0.000000 40.361901\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.666667 0.333333 0.423071 Te\n0.666667 0.333333 0.518387 Te\n0.333333 0.666667 0.093726 Mo\n0.333333 0.666667 0.470714 W\n0.666667 0.333333 0.280013 W\n0.666667 0.333333 0.658462 W\n0.333333 0.666667 0.321788 Se\n0.333333 0.666667 0.238218 Se\n0.333333 0.666667 0.696421 S\n0.666667 0.333333 0.055891 S\n0.666667 0.333333 0.131581 S\n0.333333 0.666667 0.620475 S\n",
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{
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{
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"created_at": "2022-09-04T14:40:04.978534Z",
"structure_string": "Na8 Ag8 I16 O24\n1.0\n7.571777 0.000000 0.000000\n0.000000 9.710635 0.000000\n0.000000 0.000000 20.533888\nNa Ag I O\n8 8 16 24\ndirect\n0.662512 0.178817 0.611135 Na\n0.162512 0.821183 0.888865 Na\n0.337488 0.321183 0.111135 Na\n0.837488 0.678817 0.388865 Na\n0.337488 0.821183 0.388865 Na\n0.837488 0.178817 0.111135 Na\n0.662512 0.678817 0.888865 Na\n0.162512 0.321183 0.611135 Na\n0.474188 0.132817 0.757118 Ag\n0.974188 0.867183 0.742882 Ag\n0.525812 0.367183 0.257118 Ag\n0.025812 0.632817 0.242882 Ag\n0.525812 0.867183 0.242882 Ag\n0.025812 0.132817 0.257118 Ag\n0.474188 0.632817 0.742882 Ag\n0.974188 0.367183 0.757118 Ag\n0.616170 0.391028 0.801253 I\n0.116170 0.608972 0.698747 I\n0.383830 0.108972 0.301253 I\n0.883830 0.891028 0.198747 I\n0.383830 0.608972 0.198747 I\n0.883830 0.391028 0.301253 I\n0.616170 0.891028 0.698747 I\n0.116170 0.108972 0.801253 I\n0.605455 0.007681 0.878711 I\n0.105455 0.992319 0.621289 I\n0.394545 0.492319 0.378711 I\n0.894545 0.507681 0.121289 I\n0.394545 0.992319 0.121289 I\n0.894545 0.007681 0.378711 I\n0.605455 0.507681 0.621289 I\n0.105455 0.492319 0.878711 I\n0.929080 0.318827 0.487942 O\n0.429080 0.681173 0.012058 O\n0.070920 0.181173 0.987942 O\n0.570920 0.818827 0.512058 O\n0.070920 0.681173 0.512058 O\n0.570920 0.318827 0.987942 O\n0.929080 0.818827 0.012058 O\n0.429080 0.181173 0.487942 O\n0.636035 0.918428 0.541118 O\n0.136035 0.081572 0.958882 O\n0.363965 0.581572 0.041118 O\n0.863965 0.418428 0.458882 O\n0.363965 0.081572 0.458882 O\n0.863965 0.918428 0.041118 O\n0.636035 0.418428 0.958882 O\n0.136035 0.581572 0.541118 O\n0.891113 0.297300 0.661475 O\n0.391113 0.702700 0.838525 O\n0.108887 0.202700 0.161475 O\n0.608887 0.797300 0.338525 O\n0.108887 0.702700 0.338525 O\n0.608887 0.297300 0.161475 O\n0.891113 0.797300 0.838525 O\n0.391113 0.202700 0.661475 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"I",
"O"
],
"chemical_system": "Ag-I-Na-O",
"density": 3.8069250350718544,
"density_atomic": 0.03709124345392912,
"volume": 1509.7903112781153,
"volume_molar": 16.23601745107326,
"formula_full": "Na8 Ag8 I16 O24",
"formula_reduced": "NaAgI2O3",
"formula_anonymous": "ABC2D3",
"energy": -191.09708402,
"energy_per_atom": -3.4124479289285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.23308402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.8406993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.914000Z",
"spacegroup": 61
},
{
"id": "mp-1104303",
"created_at": "2022-09-04T14:40:04.980273Z",
"structure_string": "La9 Ir6\n1.0\n6.292974 -4.489513 0.000000\n6.292974 4.489513 0.000000\n3.090080 0.000000 7.085807\nLa Ir\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.798459 0.798459 0.798459 La\n0.201541 0.201541 0.201541 La\n0.163027 0.391467 0.668401 La\n0.668401 0.163027 0.391467 La\n0.391467 0.668401 0.163027 La\n0.836973 0.608533 0.331599 La\n0.331599 0.836973 0.608533 La\n0.608533 0.331599 0.836973 La\n0.959391 0.162044 0.588467 Ir\n0.588467 0.959391 0.162044 Ir\n0.162044 0.588467 0.959391 Ir\n0.040609 0.837956 0.411533 Ir\n0.411533 0.040609 0.837956 Ir\n0.837956 0.411533 0.040609 Ir\n",
"nsites": 15,
"nelements": 2,
"elements": [
"La",
"Ir"
],
"chemical_system": "Ir-La",
"density": 9.968043530353047,
"density_atomic": 0.037464226762573896,
"volume": 400.3819455573213,
"volume_molar": 16.07437622605897,
"formula_full": "La9 Ir6",
"formula_reduced": "La3Ir2",
"formula_anonymous": "A2B3",
"energy": -107.77320459,
"energy_per_atom": -7.184880306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.77320459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.726000Z",
"spacegroup": 148
}
]
}