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{
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"results": [
{
"id": "mp-1048911",
"created_at": "2022-09-04T14:42:10.245157Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.178646 -2.975180 0.000000\n5.178646 2.975180 0.000000\n3.469377 0.000000 4.861428\nMg Co O\n2 4 8\ndirect\n0.004097 0.004097 0.004097 Mg\n0.625356 0.625356 0.625356 Mg\n0.245729 0.245729 0.245729 Co\n0.626226 0.120854 0.626226 Co\n0.626226 0.626226 0.120854 Co\n0.120854 0.626226 0.626226 Co\n0.844004 0.378380 0.378380 O\n0.378380 0.378380 0.844004 O\n0.378380 0.844004 0.378380 O\n0.381289 0.381289 0.381289 O\n0.867983 0.867983 0.867983 O\n0.870989 0.409497 0.870989 O\n0.870989 0.870989 0.409497 O\n0.409497 0.870989 0.870989 O\n",
"nsites": 14,
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],
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"volume": 149.80397048688351,
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"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "mp-1112518",
"created_at": "2022-09-04T14:42:10.245852Z",
"structure_string": "Cs2 Rb1 Ga1 Br6\n1.0\n0.000000 5.854788 5.854788\n5.854788 0.000000 5.854788\n5.854788 5.854788 0.000000\nCs Rb Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.780027 0.219973 0.219973 Br\n0.219973 0.219973 0.780027 Br\n0.219973 0.780027 0.780027 Br\n0.219973 0.780027 0.219973 Br\n0.780027 0.219973 0.780027 Br\n0.780027 0.780027 0.219973 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Rb",
"Ga",
"Br"
],
"chemical_system": "Br-Cs-Ga-Rb",
"density": 3.725061641124599,
"density_atomic": 0.024913599706904828,
"volume": 401.3871988650637,
"volume_molar": 24.172102108275258,
"formula_full": "Cs2 Rb1 Ga1 Br6",
"formula_reduced": "Cs2RbGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.5920318,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.088000Z",
"spacegroup": 225
},
{
"id": "mp-1100887",
"created_at": "2022-09-04T14:42:10.247787Z",
"structure_string": "Y7 Cu3 Te12\n1.0\n3.779347 -0.028925 13.797218\n0.076794 6.454315 42.366085\n0.052179 -0.057534 28.252921\nY Cu Te\n7 3 12\ndirect\n0.586169 0.995419 0.586743 Y\n0.999813 0.667173 0.998327 Y\n0.408203 0.333270 0.421911 Y\n0.589333 0.338158 0.571133 Y\n0.424674 0.670325 0.408124 Y\n0.571097 0.665487 0.589269 Y\n0.419046 0.997527 0.420260 Y\n0.189108 0.334722 0.189433 Cu\n0.808478 0.998742 0.813072 Cu\n0.813210 0.333655 0.808213 Cu\n0.124803 0.997586 0.132286 Te\n0.290534 0.000527 0.291453 Te\n0.121950 0.338197 0.122005 Te\n0.292093 0.332990 0.291832 Te\n0.132197 0.667189 0.124499 Te\n0.291473 0.667259 0.290896 Te\n0.707078 0.333489 0.709163 Te\n0.879697 0.332439 0.871384 Te\n0.708720 0.665090 0.710795 Te\n0.872230 0.667426 0.872442 Te\n0.710322 0.000387 0.707163 Te\n0.870471 0.996277 0.880297 Te\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-Y",
"density": 5.6115256929367945,
"density_atomic": 0.03171493146817158,
"volume": 693.6795692615235,
"volume_molar": 18.98834549285938,
"formula_full": "Y7 Cu3 Te12",
"formula_reduced": "Y7(CuTe4)3",
"formula_anonymous": "A3B7C12",
"energy": -125.08335034,
"energy_per_atom": -5.685606833636363,
"energy_above_hull": null,
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"energy_uncorrected": -120.01935034,
"band_gap": 0.5665000000000004,
"is_gap_direct": false,
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"total_magnetization": 0.0067713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.690000Z",
"spacegroup": 1
},
{
"id": "mp-1221822",
"created_at": "2022-09-04T14:42:10.251235Z",
"structure_string": "Mn3 Co3 Te2 O12\n1.0\n-4.403104 2.550744 3.576195\n-4.426489 -2.562160 -3.597258\n0.001625 -5.108172 3.583456\nMn Co Te O\n3 3 2 12\ndirect\n0.562940 0.251699 0.048894 Mn\n0.049143 0.437189 0.747982 Mn\n0.746783 0.950753 0.563013 Mn\n0.255491 0.053586 0.438540 Co\n0.436339 0.743364 0.947491 Co\n0.945925 0.568784 0.253710 Co\n0.494800 0.505041 0.494836 Te\n0.004087 0.996995 0.003402 Te\n0.796496 0.570265 0.557508 O\n0.554562 0.203602 0.430647 O\n0.428906 0.444156 0.796619 O\n0.197332 0.427332 0.424964 O\n0.426086 0.800619 0.571374 O\n0.576338 0.572588 0.198387 O\n0.052402 0.084701 0.704585 O\n0.704656 0.948305 0.913745 O\n0.915537 0.294543 0.050574 O\n0.959959 0.912897 0.302492 O\n0.304065 0.036205 0.088946 O\n0.088153 0.697375 0.962291 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Mn-O-Te",
"density": 5.397902501151407,
"density_atomic": 0.08242053750246268,
"volume": 242.65796615803933,
"volume_molar": 7.306602143695146,
"formula_full": "Mn3 Co3 Te2 O12",
"formula_reduced": "Mn3Co3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -147.71873698000002,
"energy_per_atom": -7.385936849000001,
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"energy_uncorrected": -129.55673698,
"band_gap": 1.4449999999999998,
"is_gap_direct": true,
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"total_magnetization": 1.9880949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.616000Z",
"spacegroup": 146
},
{
"id": "mp-1041256",
"created_at": "2022-09-04T14:42:10.258681Z",
"structure_string": "Ni12 O24\n1.0\n2.805476 -4.859226 0.000000\n2.805476 4.859226 0.000000\n0.000000 0.000000 14.168917\nNi O\n12 24\ndirect\n0.834992 0.165008 0.832699 Ni\n0.834992 0.669985 0.832699 Ni\n0.501313 0.498687 0.494859 Ni\n0.330015 0.165008 0.832699 Ni\n0.501313 0.002625 0.494859 Ni\n0.333333 0.666667 0.332862 Ni\n0.333333 0.666667 0.709246 Ni\n0.167025 0.832975 0.170712 Ni\n0.997375 0.498687 0.494859 Ni\n0.167025 0.334051 0.170712 Ni\n0.665949 0.832975 0.170712 Ni\n0.666667 0.333333 0.048827 Ni\n0.147927 0.852073 0.904363 O\n0.000000 0.000000 0.763894 O\n0.147927 0.295855 0.904363 O\n0.704145 0.852073 0.904363 O\n0.813952 0.186048 0.568226 O\n0.977632 0.488816 0.763312 O\n0.666667 0.333333 0.427327 O\n0.511184 0.022368 0.763312 O\n0.666667 0.333333 0.902964 O\n0.813952 0.627903 0.568226 O\n0.372097 0.186048 0.568226 O\n0.511184 0.488816 0.763312 O\n0.481925 0.518075 0.246877 O\n0.631209 0.815604 0.418941 O\n0.184396 0.368791 0.418941 O\n0.333333 0.666667 0.102580 O\n0.333333 0.666667 0.564904 O\n0.481925 0.963850 0.246877 O\n0.036150 0.518075 0.246877 O\n0.184396 0.815604 0.418941 O\n0.306657 0.153329 0.098291 O\n0.846671 0.693343 0.098291 O\n0.000000 0.000000 0.238077 O\n0.846671 0.153329 0.098291 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 4.677997361788056,
"density_atomic": 0.0931884724287154,
"volume": 386.3138761882617,
"volume_molar": 6.46232372207479,
"formula_full": "Ni12 O24",
"formula_reduced": "NiO2",
"formula_anonymous": "AB2",
"energy": -207.063908,
"energy_per_atom": -5.751775222222222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:39.987000Z",
"spacegroup": 156
},
{
"id": "mp-773607",
"created_at": "2022-09-04T14:42:09.200610Z",
"structure_string": "Li4 Ti4 Ni4 O16\n1.0\n3.004048 5.010067 -0.139625\n0.000005 3.076921 9.541620\n3.004052 -5.010069 0.139629\nLi Ti Ni O\n4 4 4 16\ndirect\n0.314311 0.064142 0.185687 Li\n0.814313 0.564142 0.685689 Li\n0.185689 0.435858 0.314313 Li\n0.685687 0.935858 0.814311 Li\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.000002 0.000000 0.500001 Ti\n0.499998 0.500000 0.999998 Ti\n0.250003 0.750001 0.750005 Ni\n0.249996 0.250000 0.749995 Ni\n0.750003 0.250000 0.250004 Ni\n0.749998 0.750000 0.249998 Ni\n0.659440 0.131508 0.396269 O\n0.159445 0.631507 0.896277 O\n0.103723 0.131507 0.840555 O\n0.603731 0.631508 0.340559 O\n0.396277 0.368493 0.659445 O\n0.896269 0.868492 0.159440 O\n0.840560 0.368492 0.103730 O\n0.340555 0.868493 0.603723 O\n0.879136 0.359442 0.620864 O\n0.379136 0.859442 0.120864 O\n0.108761 0.130175 0.391235 O\n0.608764 0.630176 0.891239 O\n0.620864 0.140558 0.879136 O\n0.120864 0.640558 0.379136 O\n0.391239 0.369825 0.108765 O\n0.891235 0.869824 0.608761 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.068332988235677,
"density_atomic": 0.09662055417507345,
"volume": 289.7934113404573,
"volume_molar": 6.232773980045765,
"formula_full": "Li4 Ti4 Ni4 O16",
"formula_reduced": "LiTiNiO4",
"formula_anonymous": "ABCD4",
"energy": -206.85630325,
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"total_magnetization": 6.3e-06,
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"updated_at": "2021-11-28T01:35:33.970000Z",
"spacegroup": 74
},
{
"id": "mp-757603",
"created_at": "2022-09-04T14:42:09.202672Z",
"structure_string": "Na13 Ti24 O54\n1.0\n8.864379 0.000000 0.000000\n-0.003504 10.734241 0.000000\n-4.423161 -2.567594 11.371893\nNa Ti O\n13 24 54\ndirect\n0.683444 0.900115 0.715441 Na\n0.801780 0.604379 0.272545 Na\n0.471465 0.604367 0.273623 Na\n0.137009 0.595035 0.275217 Na\n0.912243 0.695603 0.858757 Na\n0.286770 0.706932 0.853751 Na\n0.754636 0.304987 0.140191 Na\n0.386538 0.301298 0.141344 Na\n0.864754 0.396694 0.726933 Na\n0.529965 0.406439 0.726256 Na\n0.194881 0.396630 0.725242 Na\n0.956507 0.099176 0.285515 Na\n0.327953 0.098645 0.285064 Na\n0.894547 0.808551 0.122091 Ti\n0.562186 0.818220 0.125823 Ti\n0.227128 0.808420 0.120245 Ti\n0.713152 0.883017 0.428961 Ti\n0.381802 0.876750 0.430576 Ti\n0.049853 0.875525 0.433448 Ti\n0.005416 0.490550 0.009748 Ti\n0.662593 0.510998 0.991711 Ti\n0.333039 0.501015 0.998494 Ti\n0.943073 0.627696 0.555923 Ti\n0.609664 0.620071 0.551903 Ti\n0.281637 0.629845 0.559805 Ti\n0.721324 0.369172 0.440223 Ti\n0.385926 0.375586 0.444205 Ti\n0.057815 0.378833 0.447453 Ti\n0.001474 0.007766 0.006248 Ti\n0.663419 0.993760 0.994124 Ti\n0.330416 0.998406 0.997093 Ti\n0.953625 0.118527 0.570411 Ti\n0.617544 0.125374 0.568546 Ti\n0.286415 0.118905 0.572645 Ti\n0.772150 0.194009 0.879155 Ti\n0.439179 0.187781 0.878055 Ti\n0.104567 0.184702 0.874324 Ti\n0.744712 0.942422 0.148529 O\n0.405920 0.943739 0.150897 O\n0.075736 0.944503 0.152736 O\n0.872407 0.991332 0.407228 O\n0.533643 0.992116 0.405318 O\n0.203729 0.991086 0.406099 O\n0.971728 0.782712 0.274210 O\n0.635895 0.782413 0.274548 O\n0.303580 0.781142 0.274036 O\n0.696129 0.695587 0.062424 O\n0.365589 0.695786 0.059772 O\n0.029419 0.693762 0.059675 O\n0.906197 0.778032 0.481190 O\n0.577531 0.782621 0.486033 O\n0.241870 0.778811 0.483989 O\n0.813517 0.876996 0.952700 O\n0.478269 0.875317 0.959242 O\n0.144589 0.874558 0.957039 O\n0.825423 0.678897 0.655583 O\n0.496905 0.681030 0.653493 O\n0.160046 0.672375 0.656539 O\n0.886802 0.489710 0.109856 O\n0.551440 0.482952 0.106268 O\n0.224833 0.487641 0.112281 O\n0.714044 0.550658 0.429472 O\n0.381340 0.552502 0.429302 O\n0.049121 0.553254 0.430473 O\n0.949648 0.445983 0.567136 O\n0.616286 0.444722 0.567870 O\n0.285696 0.447672 0.569444 O\n0.779519 0.510415 0.890649 O\n0.441881 0.513698 0.887619 O\n0.114324 0.516842 0.893378 O\n0.840714 0.318080 0.342021 O\n0.501921 0.317830 0.341848 O\n0.172853 0.311983 0.347587 O\n0.855027 0.123753 0.049688 O\n0.521791 0.124855 0.041192 O\n0.193411 0.124074 0.048765 O\n0.759635 0.221943 0.517197 O\n0.422755 0.217634 0.512341 O\n0.090206 0.218076 0.515477 O\n0.972111 0.305243 0.939775 O\n0.635994 0.306298 0.940056 O\n0.301393 0.304573 0.939005 O\n0.695449 0.219812 0.726505 O\n0.364273 0.220125 0.726127 O\n0.029975 0.219105 0.725975 O\n0.792688 0.010015 0.591709 O\n0.465746 0.009579 0.593188 O\n0.130113 0.008752 0.592422 O\n0.923891 0.060305 0.853715 O\n0.596265 0.058274 0.849687 O\n0.257662 0.058782 0.851060 O\n",
"nsites": 91,
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"Ti",
"O"
],
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"density": 3.5474588327625454,
"density_atomic": 0.08409863944248636,
"volume": 1082.0626897565135,
"volume_molar": 7.1608064053383895,
"formula_full": "Na13 Ti24 O54",
"formula_reduced": "Na13Ti24O54",
"formula_anonymous": "A13B24C54",
"energy": -764.5750856899999,
"energy_per_atom": -8.401924018571428,
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"updated_at": "2021-11-28T01:35:36.789000Z",
"spacegroup": 1
},
{
"id": "mp-1027278",
"created_at": "2022-09-04T14:42:08.281967Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.728990 -2.994698 0.000000\n1.728990 2.994698 0.000000\n0.000000 0.000000 39.316819\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328707 Te\n0.000000 0.000000 0.704789 Te\n0.333333 0.666667 0.422413 Te\n0.333333 0.666667 0.516873 Te\n0.000000 0.000000 0.234765 Te\n0.000000 0.000000 0.610320 Te\n0.000000 0.000000 0.093962 Mo\n0.333333 0.666667 0.281755 Mo\n0.000000 0.000000 0.469672 W\n0.333333 0.666667 0.657584 W\n0.333333 0.666667 0.056056 S\n0.333333 0.666667 0.131852 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"S"
],
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"density": 5.666150742562463,
"density_atomic": 0.02947320488958962,
"volume": 407.1494784823547,
"volume_molar": 20.43259558151109,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
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"energy": -81.45650639,
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"updated_at": "2021-11-28T01:35:44.583000Z",
"spacegroup": 156
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{
"id": "mp-1112632",
"created_at": "2022-09-04T14:42:10.692881Z",
"structure_string": "Cs2 As1 Au1 Br6\n1.0\n0.000000 5.533387 5.533387\n5.533387 0.000000 5.533387\n5.533387 5.533387 0.000000\nCs As Au 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 As\n0.500000 0.500000 0.500000 Au\n0.755604 0.244396 0.244396 Br\n0.244396 0.244396 0.755604 Br\n0.244396 0.755604 0.755604 Br\n0.244396 0.755604 0.244396 Br\n0.755604 0.244396 0.755604 Br\n0.755604 0.755604 0.244396 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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