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{
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{
"id": "mp-1079228",
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"structure_string": "Ga4 Bi1 As3\n1.0\n5.940395 0.000000 0.000000\n0.000000 5.940395 0.000000\n0.000000 0.000000 5.940395\nGa Bi As\n4 1 3\ndirect\n0.260721 0.260721 0.260721 Ga\n0.260721 0.739279 0.739279 Ga\n0.739279 0.260721 0.739279 Ga\n0.739279 0.739279 0.260721 Ga\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n",
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{
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"structure_string": "Er4 Mn8 O12\n1.0\n5.978324 0.000000 0.000000\n0.000000 6.439700 0.000000\n0.000000 0.000000 9.210688\nEr Mn O\n4 8 12\ndirect\n0.500000 0.391585 0.330792 Er\n0.500000 0.608415 0.669208 Er\n0.500000 0.108415 0.830792 Er\n0.500000 0.891585 0.169208 Er\n0.236363 0.000000 0.500000 Mn\n0.763637 0.000000 0.500000 Mn\n0.763637 0.500000 0.000000 Mn\n0.236363 0.500000 0.000000 Mn\n0.000000 0.099429 0.151208 Mn\n0.000000 0.900571 0.848792 Mn\n0.000000 0.400571 0.651208 Mn\n0.000000 0.599429 0.348792 Mn\n0.269433 0.104168 0.302296 O\n0.730567 0.895832 0.697704 O\n0.269433 0.895832 0.697704 O\n0.730567 0.395832 0.802296 O\n0.730567 0.104168 0.302296 O\n0.269433 0.604168 0.197704 O\n0.730567 0.604168 0.197704 O\n0.269433 0.395832 0.802296 O\n0.258341 0.000000 0.000000 O\n0.741659 0.000000 0.000000 O\n0.741659 0.500000 0.500000 O\n0.258341 0.500000 0.500000 O\n",
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"spacegroup": 55
},
{
"id": "mp-1174640",
"created_at": "2022-09-04T14:39:21.882816Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.446796 4.907511 0.000000\n-1.446796 4.907511 0.000000\n0.000000 2.548691 18.164030\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.500000 0.500000 Li\n0.928072 0.928072 0.653734 Li\n0.364444 0.364444 0.795650 Li\n0.794797 0.794797 0.935943 Li\n0.205203 0.205203 0.064057 Li\n0.635556 0.635556 0.204350 Li\n0.071928 0.071928 0.346266 Li\n0.500000 0.500000 0.000000 Li\n0.784890 0.784890 0.425102 Mn\n0.215110 0.215110 0.574898 Mn\n0.643292 0.643292 0.722682 Co\n0.081306 0.081306 0.872441 Co\n0.918694 0.918694 0.127559 Co\n0.356708 0.356708 0.277318 Co\n0.415536 0.415536 0.396306 O\n0.841529 0.841529 0.535834 O\n0.277104 0.277104 0.676478 O\n0.706221 0.706221 0.820391 O\n0.145935 0.145935 0.958330 O\n0.552187 0.552187 0.110157 O\n0.985324 0.985324 0.252901 O\n0.584464 0.584464 0.603694 O\n0.014676 0.014676 0.747099 O\n0.447813 0.447813 0.889843 O\n0.854065 0.854065 0.041670 O\n0.293779 0.293779 0.179609 O\n0.722896 0.722896 0.323522 O\n0.158471 0.158471 0.464166 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0244597520374255,
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"volume": 257.93530313065304,
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"formula_full": "Li8 Mn2 Co4 O14",
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"energy": -181.56110786,
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{
"id": "mp-985579",
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"structure_string": "Al1 Fe2\n1.0\n2.067461 -3.580948 0.000000\n2.067461 3.580948 0.000000\n0.000000 0.000000 2.552202\nAl Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.500000 Fe\n",
"nsites": 3,
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"elements": [
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"density": 6.093348966420929,
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"volume": 37.79030358178945,
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"formula_full": "Al1 Fe2",
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"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "mp-672374",
"created_at": "2022-09-04T14:39:21.916782Z",
"structure_string": "U1 Ni2 Sn1\n1.0\n0.000000 3.227646 3.227646\n3.227646 0.000000 3.227646\n3.227646 3.227646 0.000000\nU Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 U\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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"density": 11.707250709426312,
"density_atomic": 0.059480184450777275,
"volume": 67.24928708501557,
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"formula_full": "U1 Ni2 Sn1",
"formula_reduced": "UNi2Sn",
"formula_anonymous": "ABC2",
"energy": -27.70791325,
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"spacegroup": 225
},
{
"id": "mp-1206765",
"created_at": "2022-09-04T14:39:21.927885Z",
"structure_string": "Sc1 Sn1\n1.0\n3.615426 0.000000 0.000000\n0.000000 3.615426 0.000000\n0.000000 0.000000 3.615426\nSc Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sn\n",
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"volume": 47.258336534734525,
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"formula_full": "Sc1 Sn1",
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},
{
"id": "mp-1363556",
"created_at": "2022-09-04T14:39:21.927927Z",
"structure_string": "Si16 Ni8 O48\n1.0\n5.105716 0.000000 0.000000\n0.000000 10.735395 0.000000\n0.000000 0.000000 18.449023\nSi Ni O\n16 8 48\ndirect\n0.620539 0.669177 0.277365 Si\n0.761428 0.829411 0.973482 Si\n0.738572 0.829411 0.473482 Si\n0.879461 0.169177 0.722635 Si\n0.120539 0.330823 0.222635 Si\n0.379461 0.830823 0.777365 Si\n0.261428 0.670589 0.973482 Si\n0.761428 0.329411 0.526518 Si\n0.738572 0.329411 0.026518 Si\n0.879461 0.669177 0.777365 Si\n0.379461 0.330823 0.722635 Si\n0.620539 0.169177 0.222635 Si\n0.238572 0.170589 0.026518 Si\n0.120539 0.830823 0.277365 Si\n0.238572 0.670589 0.473482 Si\n0.261428 0.170589 0.526518 Si\n0.437932 0.044131 0.374360 Ni\n0.562068 0.955869 0.625640 Ni\n0.937932 0.955869 0.125640 Ni\n0.062068 0.044131 0.874360 Ni\n0.437932 0.544131 0.125640 Ni\n0.562068 0.455869 0.874360 Ni\n0.937932 0.455869 0.374360 Ni\n0.062068 0.544131 0.625640 Ni\n0.811610 0.541306 0.821712 O\n0.323873 0.045477 0.574447 O\n0.188390 0.458694 0.178288 O\n0.764738 0.359851 0.439764 O\n0.264738 0.140149 0.439764 O\n0.965459 0.216889 0.546933 O\n0.856943 0.633090 0.690942 O\n0.143057 0.866910 0.190942 O\n0.764738 0.859851 0.060236 O\n0.856943 0.133090 0.809058 O\n0.311610 0.458694 0.678288 O\n0.735262 0.359851 0.939764 O\n0.676127 0.954523 0.425553 O\n0.356943 0.866910 0.690942 O\n0.688390 0.041306 0.178288 O\n0.323873 0.545477 0.925553 O\n0.311610 0.958694 0.821712 O\n0.172978 0.718063 0.796629 O\n0.327022 0.718063 0.296629 O\n0.534541 0.716889 0.453067 O\n0.735262 0.859851 0.560236 O\n0.643057 0.633090 0.190942 O\n0.823873 0.454523 0.574447 O\n0.172978 0.218063 0.703371 O\n0.235262 0.140149 0.939764 O\n0.643057 0.133090 0.309058 O\n0.676127 0.454523 0.074447 O\n0.264738 0.640149 0.060236 O\n0.176127 0.545477 0.425553 O\n0.672978 0.781937 0.796629 O\n0.188390 0.958694 0.321712 O\n0.827022 0.781937 0.296629 O\n0.827022 0.281937 0.203371 O\n0.823873 0.954523 0.925553 O\n0.235262 0.640149 0.560236 O\n0.176127 0.045477 0.074447 O\n0.327022 0.218063 0.203371 O\n0.034541 0.783111 0.453067 O\n0.465459 0.783111 0.953067 O\n0.672978 0.281937 0.703371 O\n0.465459 0.283111 0.546933 O\n0.534541 0.216889 0.046933 O\n0.034541 0.283111 0.046933 O\n0.356943 0.366910 0.809058 O\n0.688390 0.541306 0.321712 O\n0.965459 0.716889 0.953067 O\n0.143057 0.366910 0.309058 O\n0.811610 0.041306 0.678288 O\n",
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"volume": 1011.2255982239558,
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"formula_full": "Si16 Ni8 O48",
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{
"id": "mp-1190045",
"created_at": "2022-09-04T14:39:21.829723Z",
"structure_string": "Li2 Se4 O12\n1.0\n-0.021749 0.000000 5.625808\n6.329276 0.000000 -1.734346\n0.000000 8.070202 0.000000\nLi Se O\n2 4 12\ndirect\n0.490571 0.002654 0.251052 Li\n0.990571 0.502654 0.748948 Li\n0.075720 0.261902 0.371847 Se\n0.575720 0.761902 0.628153 Se\n0.898864 0.738103 0.122537 Se\n0.398864 0.238103 0.877463 Se\n0.856531 0.196193 0.227535 O\n0.356531 0.696193 0.772465 O\n0.107930 0.812504 0.271759 O\n0.607930 0.312504 0.728241 O\n0.356131 0.281505 0.296767 O\n0.856131 0.781505 0.703233 O\n0.611943 0.716904 0.184457 O\n0.111943 0.216904 0.815543 O\n0.061244 0.470776 0.484773 O\n0.561244 0.970776 0.515227 O\n0.928668 0.532659 0.013050 O\n0.428668 0.032659 0.986950 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.06270605358293234,
"volume": 287.0536251526971,
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"formula_full": "Li2 Se4 O12",
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{
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"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.159402 5.159402\n5.159402 0.000000 5.159402\n5.159402 5.159402 0.000000\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.818420 0.181580 0.818420 C\n0.181580 0.818420 0.181580 C\n0.181580 0.181580 0.818420 C\n0.181580 0.818420 0.818420 C\n0.818420 0.818420 0.181580 C\n0.818420 0.181580 0.181580 C\n0.703972 0.703972 0.296028 N\n0.296028 0.703972 0.296028 N\n0.703972 0.296028 0.296028 N\n0.296028 0.703972 0.703972 N\n0.703972 0.296028 0.703972 N\n0.296028 0.296028 0.703972 N\n",
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{
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"created_at": "2022-09-04T14:39:21.857937Z",
"structure_string": "Cs2 K1 Au1 Br6\n1.0\n0.000000 5.837878 5.837878\n5.837878 0.000000 5.837878\n5.837878 5.837878 0.000000\nCs K Au 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 K\n0.000000 0.000000 0.000000 Au\n0.770982 0.229018 0.229018 Br\n0.229018 0.229018 0.770982 Br\n0.229018 0.770982 0.770982 Br\n0.229018 0.770982 0.229018 Br\n0.770982 0.229018 0.770982 Br\n0.770982 0.770982 0.229018 Br\n",
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{
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"structure_string": "Er2 Al4 Ni2\n1.0\n2.026886 -5.027966 0.000000\n2.026886 5.027966 0.000000\n0.000000 0.000000 6.852293\nEr Al Ni\n2 4 2\ndirect\n0.937075 0.062925 0.750000 Er\n0.062925 0.937075 0.250000 Er\n0.654035 0.345965 0.946235 Al\n0.345965 0.654035 0.053765 Al\n0.345965 0.654035 0.446235 Al\n0.654035 0.345965 0.553765 Al\n0.214668 0.785332 0.750000 Ni\n0.785332 0.214668 0.250000 Ni\n",
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"density_atomic": 0.057279921122797076,
"volume": 139.66499679441853,
"volume_molar": 10.513528374261714,
"formula_full": "Er2 Al4 Ni2",
"formula_reduced": "ErAl2Ni",
"formula_anonymous": "ABC2",
"energy": -40.86853912,
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"energy_uncorrected": -40.86853912,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.364000Z",
"spacegroup": 63
},
{
"id": "mp-1224693",
"created_at": "2022-09-04T14:39:22.685847Z",
"structure_string": "K4 U12\n1.0\n4.844836 0.007607 0.000000\n-0.004850 8.288762 0.000000\n0.000000 0.000000 14.830522\nK U\n4 12\ndirect\n0.780774 0.712706 0.524389 K\n0.719226 0.787294 0.024389 K\n0.219226 0.287294 0.475611 K\n0.280774 0.212706 0.975611 K\n0.488258 0.656110 0.267446 U\n0.509293 0.673695 0.779265 U\n0.990707 0.826305 0.279265 U\n0.011742 0.843890 0.767446 U\n0.511742 0.343890 0.732554 U\n0.490707 0.326305 0.220735 U\n0.009293 0.173695 0.720735 U\n0.988258 0.156110 0.232554 U\n0.989070 0.495703 0.231008 U\n0.010930 0.504297 0.768992 U\n0.489070 0.995703 0.268992 U\n0.510930 0.004297 0.731008 U\n",
"nsites": 16,
"nelements": 2,
"elements": [
"K",
"U"
],
"chemical_system": "K-U",
"density": 8.400114032125975,
"density_atomic": 0.026865467105205453,
"volume": 595.5600897369039,
"volume_molar": 22.415916821461668,
"formula_full": "K4 U12",
"formula_reduced": "KU3",
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"updated_at": "2021-11-28T01:34:37.435000Z",
"spacegroup": 14
}
]
}