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{
"id": "mp-675756",
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{
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"density_atomic": 0.10772894950886194,
"volume": 102.1081153222897,
"volume_molar": 5.590085847355831,
"formula_full": "Li5 Ni1 O3 F2",
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"formula_anonymous": "AB2C3D5",
"energy": -57.875766080000005,
"energy_per_atom": -5.26143328,
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"updated_at": "2021-11-28T01:35:11.654000Z",
"spacegroup": 12
},
{
"id": "mp-1445082",
"created_at": "2022-09-04T14:41:31.842944Z",
"structure_string": "Ca1 Sb1 F6\n1.0\n5.264744 -2.911952 0.000000\n5.264744 2.911952 0.000000\n3.654131 0.000000 4.779574\nCa Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sb\n0.666376 0.862282 0.234027 F\n0.862282 0.234027 0.666376 F\n0.765973 0.333624 0.137718 F\n0.137718 0.765973 0.333624 F\n0.333624 0.137718 0.765973 F\n0.234027 0.666376 0.862282 F\n",
"nsites": 8,
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"elements": [
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"density": 3.1254132721932453,
"density_atomic": 0.05458952698032731,
"volume": 146.5482564610424,
"volume_molar": 11.031677856762212,
"formula_full": "Ca1 Sb1 F6",
"formula_reduced": "CaSbF6",
"formula_anonymous": "ABC6",
"energy": -43.10566775,
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"updated_at": "2021-11-28T01:35:23.196000Z",
"spacegroup": 148
},
{
"id": "mp-1187789",
"created_at": "2022-09-04T14:41:31.381450Z",
"structure_string": "Y6 Er2\n1.0\n3.630560 -6.288314 0.000000\n3.630560 6.288314 0.000000\n0.000000 0.000000 5.669706\nY Er\n6 2\ndirect\n0.167513 0.335025 0.250000 Y\n0.664975 0.832487 0.250000 Y\n0.167513 0.832487 0.250000 Y\n0.832487 0.664975 0.750000 Y\n0.335025 0.167513 0.750000 Y\n0.832487 0.167513 0.750000 Y\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.030902357606583823,
"volume": 258.8799243684754,
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"formula_full": "Y6 Er2",
"formula_reduced": "Y3Er",
"formula_anonymous": "AB3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:19.196000Z",
"spacegroup": 194
},
{
"id": "mp-1026523",
"created_at": "2022-09-04T14:41:30.829434Z",
"structure_string": "Mg14 Nb1 Bi1\n1.0\n6.364796 -0.000000 -0.000000\n-3.182398 5.512074 -0.000000\n0.000000 -0.000000 10.327444\nMg Nb Bi\n14 1 1\ndirect\n0.167819 0.833909 0.125000 Mg\n0.165189 0.832594 0.625000 Mg\n0.666091 0.332181 0.125000 Mg\n0.667406 0.334811 0.625000 Mg\n0.666091 0.833909 0.125000 Mg\n0.667406 0.832594 0.625000 Mg\n0.330233 0.169767 0.364757 Mg\n0.330233 0.169767 0.885243 Mg\n0.330233 0.660467 0.364757 Mg\n0.330233 0.660467 0.885243 Mg\n0.839533 0.169767 0.364757 Mg\n0.839533 0.169767 0.885243 Mg\n0.833333 0.666667 0.371330 Mg\n0.833333 0.666667 0.878670 Mg\n0.166667 0.333333 0.125000 Nb\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
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"Nb",
"Bi"
],
"chemical_system": "Bi-Mg-Nb",
"density": 2.9430510345533616,
"density_atomic": 0.04415985168000579,
"volume": 362.32005750246446,
"volume_molar": 13.637139915319594,
"formula_full": "Mg14 Nb1 Bi1",
"formula_reduced": "Mg14NbBi",
"formula_anonymous": "ABC14",
"energy": -35.65502508,
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"updated_at": "2021-11-28T01:35:20.549000Z",
"spacegroup": 187
},
{
"id": "mp-1206452",
"created_at": "2022-09-04T14:41:30.830652Z",
"structure_string": "Gd2 Ge1 Br2\n1.0\n2.103075 -3.642634 0.000000\n2.103075 3.642634 0.000000\n0.000000 0.000000 10.119956\nGd Ge Br\n2 1 2\ndirect\n0.333333 0.666667 0.160901 Gd\n0.666667 0.333333 0.839099 Gd\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.665821 Br\n0.666667 0.333333 0.334179 Br\n",
"nsites": 5,
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"elements": [
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"Ge",
"Br"
],
"chemical_system": "Br-Gd-Ge",
"density": 5.857552886132307,
"density_atomic": 0.03224713135583574,
"volume": 155.05255164643205,
"volume_molar": 18.67496582423967,
"formula_full": "Gd2 Ge1 Br2",
"formula_reduced": "Gd2GeBr2",
"formula_anonymous": "AB2C2",
"energy": -44.48375479,
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"updated_at": "2021-11-28T01:35:30.071000Z",
"spacegroup": 164
},
{
"id": "mp-1353589",
"created_at": "2022-09-04T14:41:30.833648Z",
"structure_string": "Y4 Ti13 Si2 Sb2 O28\n1.0\n11.976983 2.943911 0.000000\n-11.976983 2.943911 0.000000\n0.000000 2.857366 8.813485\nY Ti Si Sb O\n4 13 2 2 28\ndirect\n0.052111 0.454613 0.161733 Y\n0.545387 0.947889 0.838267 Y\n0.947889 0.545387 0.838267 Y\n0.454613 0.052111 0.161733 Y\n0.880812 0.611535 0.139082 Ti\n0.625081 0.747284 0.857527 Ti\n0.388465 0.119188 0.860918 Ti\n0.119188 0.388465 0.860918 Ti\n0.374919 0.252716 0.142473 Ti\n0.292138 0.707862 0.500000 Ti\n0.252716 0.374919 0.142473 Ti\n0.000000 0.000000 0.500000 Ti\n0.426155 0.573845 0.500000 Ti\n0.747284 0.625081 0.857527 Ti\n0.611535 0.880812 0.139082 Ti\n0.573845 0.426155 0.500000 Ti\n0.707862 0.292138 0.500000 Ti\n0.220343 0.220343 0.805631 Si\n0.779657 0.779657 0.194369 Si\n0.851958 0.148042 0.500000 Sb\n0.148042 0.851958 0.500000 Sb\n0.789441 0.037875 0.883734 O\n0.128182 0.547367 0.895616 O\n0.930439 0.930439 0.857251 O\n0.300183 0.300183 0.618586 O\n0.871818 0.452633 0.104384 O\n0.210559 0.962125 0.116266 O\n0.990469 0.540800 0.606720 O\n0.009531 0.459200 0.393280 O\n0.699817 0.699817 0.381414 O\n0.186438 0.303482 0.374901 O\n0.274049 0.382505 0.872500 O\n0.962125 0.210559 0.116266 O\n0.459200 0.009531 0.393280 O\n0.696518 0.813562 0.625099 O\n0.617495 0.725951 0.127500 O\n0.069561 0.069561 0.142749 O\n0.303482 0.186438 0.374901 O\n0.813562 0.696518 0.625099 O\n0.540800 0.990469 0.606720 O\n0.272817 0.551041 0.651939 O\n0.727183 0.448959 0.348061 O\n0.382505 0.274049 0.872500 O\n0.551041 0.272817 0.651939 O\n0.547367 0.128182 0.895616 O\n0.725951 0.617495 0.127500 O\n0.448959 0.727183 0.348061 O\n0.037875 0.789441 0.883734 O\n0.452633 0.871818 0.104384 O\n",
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"elements": [
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],
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"density": 4.610325110456256,
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"volume": 621.5123670778827,
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"formula_full": "Y4 Ti13 Si2 Sb2 O28",
"formula_reduced": "Y4Ti13Si2(SbO14)2",
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"energy": -428.29185774,
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"updated_at": "2021-11-28T01:35:23.657000Z",
"spacegroup": 12
},
{
"id": "mp-770696",
"created_at": "2022-09-04T14:41:30.854720Z",
"structure_string": "Mn7 P6 O24\n1.0\n6.309859 0.000000 0.000000\n-1.573150 8.091747 0.000000\n-2.952716 -2.995426 8.572025\nMn P O\n7 6 24\ndirect\n0.952526 0.275291 0.469133 Mn\n0.731077 0.193888 0.720992 Mn\n0.381538 0.451839 0.114647 Mn\n0.618462 0.548161 0.885353 Mn\n0.268923 0.806112 0.279008 Mn\n0.047474 0.724709 0.530867 Mn\n0.000000 0.000000 0.000000 Mn\n0.904033 0.403348 0.167499 P\n0.769494 0.856720 0.230170 P\n0.399069 0.231452 0.370880 P\n0.600931 0.768548 0.629120 P\n0.230506 0.143280 0.769830 P\n0.095967 0.596652 0.832501 P\n0.884897 0.218800 0.080074 O\n0.929999 0.441552 0.340372 O\n0.791623 0.048081 0.294711 O\n0.979863 0.807433 0.335539 O\n0.780270 0.809990 0.064658 O\n0.687337 0.461628 0.084711 O\n0.878656 0.467099 0.837117 O\n0.639522 0.239317 0.494274 O\n0.744137 0.721124 0.528549 O\n0.539101 0.744292 0.227460 O\n0.445739 0.362470 0.289440 O\n0.281030 0.044445 0.248056 O\n0.718970 0.955555 0.751944 O\n0.554261 0.637530 0.710560 O\n0.460899 0.255708 0.772540 O\n0.255863 0.278876 0.471451 O\n0.360478 0.760683 0.505726 O\n0.121344 0.532901 0.162883 O\n0.312663 0.538372 0.915289 O\n0.219730 0.190010 0.935342 O\n0.020137 0.192567 0.664461 O\n0.208377 0.951919 0.705289 O\n0.070001 0.558448 0.659628 O\n0.115103 0.781200 0.919926 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 3.6210259767074433,
"density_atomic": 0.08453885180402626,
"volume": 437.6685891804108,
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"formula_full": "Mn7 P6 O24",
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"formula_anonymous": "A6B7C24",
"energy": -306.72357124,
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"updated_at": "2021-11-28T01:35:31.195000Z",
"spacegroup": 2
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{
"id": "mp-1211537",
"created_at": "2022-09-04T14:41:30.867166Z",
"structure_string": "Rb4 La4 Se8 O52\n1.0\n9.774640 0.000000 0.000000\n0.000000 6.462088 0.000000\n0.000000 1.407759 19.615099\nRb La Se O\n4 4 8 52\ndirect\n0.987336 0.293448 0.380931 Rb\n0.012664 0.706552 0.619069 Rb\n0.487336 0.706552 0.119069 Rb\n0.512664 0.293448 0.880931 Rb\n0.915367 0.294441 0.135435 La\n0.084633 0.705559 0.864565 La\n0.415367 0.705559 0.364565 La\n0.584633 0.294441 0.635435 La\n0.218866 0.358268 0.021381 Se\n0.781134 0.641732 0.978619 Se\n0.718866 0.641732 0.478619 Se\n0.281134 0.358268 0.521381 Se\n0.239836 0.118713 0.236212 Se\n0.760164 0.881287 0.763788 Se\n0.739836 0.881287 0.263788 Se\n0.260164 0.118713 0.736212 Se\n0.031951 0.686136 0.157524 O\n0.968049 0.313864 0.842476 O\n0.531951 0.313864 0.342476 O\n0.468049 0.686136 0.657524 O\n0.078087 0.221880 0.048537 O\n0.921913 0.778120 0.951463 O\n0.578087 0.778120 0.451463 O\n0.421913 0.221880 0.548537 O\n0.503016 0.161981 0.381476 O\n0.496984 0.838019 0.618524 O\n0.003016 0.838019 0.118524 O\n0.996984 0.161981 0.881476 O\n0.761274 0.009992 0.187548 O\n0.238726 0.990008 0.812452 O\n0.261274 0.990008 0.312452 O\n0.738726 0.009992 0.687548 O\n0.340765 0.372047 0.233706 O\n0.659235 0.627953 0.766294 O\n0.840765 0.627953 0.266294 O\n0.159235 0.372047 0.733706 O\n0.317514 0.463116 0.441099 O\n0.682486 0.536884 0.558901 O\n0.817514 0.536884 0.058901 O\n0.182486 0.463116 0.941099 O\n0.696065 0.141483 0.047859 O\n0.303935 0.858517 0.952141 O\n0.196065 0.858517 0.452141 O\n0.803935 0.141483 0.547859 O\n0.356056 0.212850 0.012702 O\n0.643944 0.787150 0.987298 O\n0.856056 0.787150 0.487298 O\n0.143944 0.212850 0.512702 O\n0.240363 0.544113 0.073798 O\n0.759637 0.455887 0.926202 O\n0.740363 0.455887 0.426202 O\n0.259637 0.544113 0.573798 O\n0.074317 0.190280 0.230469 O\n0.925683 0.809720 0.769531 O\n0.574317 0.809720 0.269531 O\n0.425683 0.190280 0.730469 O\n0.794684 0.000277 0.328940 O\n0.205316 0.999723 0.671060 O\n0.294684 0.999723 0.171060 O\n0.705316 0.000277 0.828940 O\n0.597078 0.201652 0.080576 O\n0.402922 0.798348 0.919424 O\n0.097078 0.798348 0.419424 O\n0.902922 0.201652 0.580576 O\n0.308466 0.499345 0.286482 O\n0.691534 0.500655 0.713518 O\n0.808466 0.500655 0.213518 O\n0.191534 0.499345 0.786482 O\n",
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],
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"formula_full": "Rb4 La4 Se8 O52",
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"energy": -381.3258342,
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{
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{
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{
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]
}